
Run the sample 1 now @ E1/eV: -2 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.091    1.189   -1.280    0.986    1.189   -0.203    5.79e+05   1.76e+04   3.30e+01    TST     TST
(2):N2+2#<->2N#        -1.580    2.420   -4.000   -0.076    2.420   -2.496    5.18e+13   1.06e-05   4.89e+18    TST     TST
(3):N#+H#<->NH#+#       1.481    1.361    0.120    1.481    1.361    0.120    1.13e+02   8.98e+02   1.26e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.853    1.404    0.450    1.853    1.404    0.450    1.85e-01   4.33e+02   4.27e-04    TST     TST
(5):NH2#+H#<->NH3+2#    2.340   -0.530    2.870    2.340    1.046    1.294    4.23e-05   2.07e+05   2.04e-10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.482. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.0328823239e-10
Q_N      =   1.4038234154e-01
Q_NH     =   8.4253139677e-01
Q_NH2    =   1.7086261070e-02
Q_v      =   1.2694894777e-11
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.9940016519640429e-15     6.3906163426029432e-15     6.0338530936110006e-16     9.1372817174104348e-01    (1):H2+2#<->2H#         0.986   -0.203    3.811   5.79e+05   1.76e+04   3.30e+01 
2    :    2.0857154748535562e-07     2.0857154728422719e-07     2.0112843645370002e-16     9.9999999903568615e-01    (2):N2+2#<->2N#        -0.076   -2.496    3.811   5.18e+13   1.06e-05   4.89e+18 
3    :    9.6092127944112421e-09     9.6092123921543690e-09     4.0225687290740004e-16     9.9999995813841558e-01    (3):N#+H#<->NH#+#       1.481    0.120    3.811   1.13e+02   8.98e+02   1.26e-01 
4    :    9.3969366507055016e-11     9.3968964250182117e-11     4.0225687290740004e-16     9.9999571927652742e-01    (4):NH#+H#<->NH2#+#     1.853    0.450    3.811   1.85e-01   4.33e+02   4.27e-04 
5    :    4.3564221616961400e-16     3.3385343262213978e-17     4.0225687290740004e-16     7.6634775104568023e-02    (5):NH2#+H#<->NH3+2#    2.340    1.294    3.811   4.23e-05   2.07e+05   2.04e-10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.0338530936110006e-16	   -2.0112843645370002e-16	    4.0225687290740004e-16	
Eapp : 	                     3.811	                     3.811	                     3.811	

Elapsed time: 00:00:01.722. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
6.12e-02	6.12e-02	6.12e-02	6.12e-02	6.12e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-4.74e-10	-4.74e-10	-4.74e-10	-4.74e-10	-4.74e-10	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-2.94e-08	-2.94e-08	-2.94e-08	-2.94e-08	-2.94e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-06	4.21e-06	4.21e-06	4.21e-06	4.21e-06	
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
9.39e-01	9.39e-01	9.39e-01	9.39e-01	9.39e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.06	   0.06	   0.06	   0.06	   0.06		(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#+# 
   0.94	   0.94	   0.94	   0.94	   0.94		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.12e-02	 6.12e-02	 6.12e-02		(1):H2+2#<->2H#     
  -4.74e-10	-4.74e-10	-4.74e-10		(2):N2+2#<->2N#     
  -2.94e-08	-2.94e-08	-2.94e-08		(3):N#+H#<->NH#+#   
   4.21e-06	 4.21e-06	 4.21e-06		(4):NH#+H#<->NH2#+# 
   9.39e-01	 9.39e-01	 9.39e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.06	   0.06	   0.06		(1):H2+2#<->2H#     
   0.94	   0.94	   0.94		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.21e-09	-1.21e-09	-1.21e-09	-1.21e-09	-1.21e-09	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.81e-01	-2.81e-01	-2.81e-01	-2.81e-01	-2.81e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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: 00:00:00.047. 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-11	-2.54e-11	-2.54e-11	-2.54e-11	-2.54e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		Q_N  
  -1.69	  -1.69	  -1.69	  -1.69	  -1.69		Q_NH 
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.21e-09	-1.21e-09	-1.21e-09		Q_H  
  -2.81e-01	-2.81e-01	-2.81e-01		Q_N  
  -1.69e+00	-1.69e+00	-1.69e+00		Q_NH 
  -3.42e-02	-3.42e-02	-3.42e-02		Q_NH2
  -2.54e-11	-2.54e-11	-2.54e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.28	  -0.28	  -0.28		Q_N  
  -1.69	  -1.69	  -1.69		Q_NH 
  -0.03	  -0.03	  -0.03		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-7.10e-01	-7.10e-01	-7.10e-01	-7.10e-01	-7.10e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.049. 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-02	7.79e-02	7.79e-02	7.79e-02	7.79e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		P_H2 
   0.49	   0.49	   0.49	   0.49	   0.49		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.10e-01	-7.10e-01	-7.10e-01		P_H2 
   4.92e-01	 4.92e-01	 4.92e-01		P_N2 
   7.79e-02	 7.79e-02	 7.79e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.71	  -0.71	  -0.71		P_H2 
   0.49	   0.49	   0.49		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.43e+00	-1.43e+00	-1.43e+00	-1.43e+00	-1.43e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.43	  -1.43	  -1.43	  -1.43	  -1.43		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.43e+00	-1.43e+00	-1.43e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.43	  -1.43	  -1.43		E1

    
Progress : [==================================================================>>                                ]
Ratio    :   268/  401; Percent :  66.83%; Used Time :      00:07:24; Left Time :      00:03:44

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

Run the sample 2 now @ E1/eV: -1.99 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.090    1.187   -1.277    0.988    1.187   -0.200    5.63e+05   1.80e+04   3.13e+01    TST     TST
(2):N2+2#<->2N#        -1.564    2.416   -3.980   -0.060    2.416   -2.476    3.96e+13   1.14e-05   3.46e+18    TST     TST
(3):N#+H#<->NH#+#       1.481    1.362    0.118    1.481    1.362    0.118    1.14e+02   8.81e+02   1.30e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.852    1.406    0.446    1.852    1.406    0.446    1.91e-01   4.14e+02   4.61e-04    TST     TST
(5):NH2#+H#<->NH3+2#    2.337   -0.524    2.861    2.337    1.052    1.286    4.42e-05   1.87e+05   2.36e-10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   6.9813211028e-10
Q_N      =   1.3989757856e-01
Q_NH     =   8.4206661857e-01
Q_NH2    =   1.8035802157e-02
Q_v      =   1.5031834915e-11
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.5358654813661455e-15     8.7640010124085653e-15     7.7186446895758142e-16     9.1905669490977326e-01    (1):H2+2#<->2H#         0.988   -0.200    3.797   5.63e+05   1.80e+04   3.13e+01 
2    :    2.2346009137072745e-07     2.2346009111343929e-07     2.5728815631919382e-16     9.9999999884861701e-01    (2):N2+2#<->2N#        -0.060   -2.476    3.797   3.96e+13   1.14e-05   3.46e+18 
3    :    1.1156264639679651e-08     1.1156264125103339e-08     5.1457631263838764e-16     9.9999995387557317e-01    (3):N#+H#<->NH#+#       1.481    0.118    3.797   1.14e+02   8.81e+02   1.30e-01 
4    :    1.1236982325768910e-10     1.1236930868137646e-10     5.1457631263838764e-16     9.9999542068949010e-01    (4):NH#+H#<->NH2#+#     1.852    0.446    3.797   1.91e-01   4.14e+02   4.61e-04 
5    :    5.5688226479767618e-16     4.2305952159288589e-17     5.1457631263838764e-16     7.5969293392130183e-02    (5):NH2#+H#<->NH3+2#    2.337    1.286    3.797   4.42e-05   1.87e+05   2.36e-10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.7186446895758142e-16	   -2.5728815631919382e-16	    5.1457631263838764e-16	
Eapp : 	                     3.797	                     3.797	                     3.797	

Elapsed time: 00:00:01.836. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
5.74e-02	5.74e-02	5.74e-02	5.74e-02	5.74e-02	
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
-5.64e-10	-5.64e-10	-5.64e-10	-5.64e-10	-5.64e-10	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-3.23e-08	-3.23e-08	-3.23e-08	-3.23e-08	-3.23e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.51e-06	4.51e-06	4.51e-06	4.51e-06	4.51e-06	
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
9.43e-01	9.43e-01	9.43e-01	9.43e-01	9.43e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.06	   0.06	   0.06	   0.06	   0.06		(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#+# 
   0.94	   0.94	   0.94	   0.94	   0.94		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.74e-02	 5.74e-02	 5.74e-02		(1):H2+2#<->2H#     
  -5.64e-10	-5.64e-10	-5.64e-10		(2):N2+2#<->2N#     
  -3.23e-08	-3.23e-08	-3.23e-08		(3):N#+H#<->NH#+#   
   4.51e-06	 4.51e-06	 4.51e-06		(4):NH#+H#<->NH2#+# 
   9.43e-01	 9.43e-01	 9.43e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.06	   0.06	   0.06		(1):H2+2#<->2H#     
   0.94	   0.94	   0.94		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.40e-09	-1.40e-09	-1.40e-09	-1.40e-09	-1.40e-09	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.80e-01	-2.80e-01	-2.80e-01	-2.80e-01	-2.80e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.61e-02	-3.61e-02	-3.61e-02	-3.61e-02	-3.61e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-3.01e-11	-3.01e-11	-3.01e-11	-3.01e-11	-3.01e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		Q_N  
  -1.68	  -1.68	  -1.68	  -1.68	  -1.68		Q_NH 
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.40e-09	-1.40e-09	-1.40e-09		Q_H  
  -2.80e-01	-2.80e-01	-2.80e-01		Q_N  
  -1.68e+00	-1.68e+00	-1.68e+00		Q_NH 
  -3.61e-02	-3.61e-02	-3.61e-02		Q_NH2
  -3.01e-11	-3.01e-11	-3.01e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.28	  -0.28	  -0.28		Q_N  
  -1.68	  -1.68	  -1.68		Q_NH 
  -0.04	  -0.04	  -0.04		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-7.09e-01	-7.09e-01	-7.09e-01	-7.09e-01	-7.09e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.054. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		P_H2 
   0.49	   0.49	   0.49	   0.49	   0.49		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.09e-01	-7.09e-01	-7.09e-01		P_H2 
   4.90e-01	 4.90e-01	 4.90e-01		P_N2 
   7.75e-02	 7.75e-02	 7.75e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.71	  -0.71	  -0.71		P_H2 
   0.49	   0.49	   0.49		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.43e+00	-1.43e+00	-1.43e+00	-1.43e+00	-1.43e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.43	  -1.43	  -1.43	  -1.43	  -1.43		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.43e+00	-1.43e+00	-1.43e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.43	  -1.43	  -1.43		E1

    
Progress : [========================================================================================>>          ]
Ratio    :   354/  401; Percent :  88.27%; Used Time :      00:09:35; Left Time :      00:01:17

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

Run the sample 3 now @ E1/eV: -1.98 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.088    1.186   -1.274    0.989    1.186   -0.197    5.47e+05   1.84e+04   2.97e+01    TST     TST
(2):N2+2#<->2N#        -1.549    2.411   -3.960   -0.045    2.411   -2.456    3.02e+13   1.23e-05   2.45e+18    TST     TST
(3):N#+H#<->NH#+#       1.480    1.363    0.117    1.480    1.363    0.117    1.15e+02   8.65e+02   1.33e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.850    1.409    0.441    1.850    1.409    0.441    1.98e-01   3.97e+02   4.98e-04    TST     TST
(5):NH2#+H#<->NH3+2#    2.334   -0.519    2.853    2.334    1.057    1.277    4.63e-05   1.69e+05   2.74e-10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.488. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   8.0782565612e-10
Q_N      =   1.3942791968e-01
Q_NH     =   8.4153867042e-01
Q_NH2    =   1.9033409076e-02
Q_v      =   1.7800685378e-11
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.3004036229489688e-14     1.2017015744073286e-14     9.8702048541640173e-16     9.2409891298379321e-01    (1):H2+2#<->2H#         0.989   -0.197    3.784   5.47e+05   1.84e+04   2.97e+01 
2    :    2.3945755838380041e-07     2.3945755805479354e-07     3.2900682847213393e-16     9.9999999862603284e-01    (2):N2+2#<->2N#        -0.045   -2.456    3.784   3.02e+13   1.23e-05   2.45e+18 
3    :    1.2952658279814118e-08     1.2952657621800461e-08     6.5801365694426785e-16     9.9999994919856272e-01    (3):N#+H#<->NH#+#       1.480    0.117    3.784   1.15e+02   8.65e+02   1.33e-01 
4    :    1.3435308219128222e-10     1.3435242417762529e-10     6.5801365694426785e-16     9.9999510235532962e-01    (4):NH#+H#<->NH2#+#     1.850    0.441    3.784   1.98e-01   3.97e+02   4.98e-04 
5    :    7.1163414606490102e-16     5.3620489120633183e-17     6.5801365694426785e-16     7.5348392734014474e-02    (5):NH2#+H#<->NH3+2#    2.334    1.277    3.784   4.63e-05   1.69e+05   2.74e-10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.8702048541640173e-16	   -3.2900682847213393e-16	    6.5801365694426785e-16	
Eapp : 	                     3.784	                     3.784	                     3.784	

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: 00:00:00.048. 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-02	5.38e-02	5.38e-02	5.38e-02	5.38e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-6.71e-10	-6.71e-10	-6.71e-10	-6.71e-10	-6.71e-10	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-3.55e-08	-3.55e-08	-3.55e-08	-3.55e-08	-3.55e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.83e-06	4.83e-06	4.83e-06	4.83e-06	4.83e-06	
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
9.46e-01	9.46e-01	9.46e-01	9.46e-01	9.46e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.05	   0.05	   0.05	   0.05	   0.05		(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#+# 
   0.95	   0.95	   0.95	   0.95	   0.95		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.38e-02	 5.38e-02	 5.38e-02		(1):H2+2#<->2H#     
  -6.71e-10	-6.71e-10	-6.71e-10		(2):N2+2#<->2N#     
  -3.55e-08	-3.55e-08	-3.55e-08		(3):N#+H#<->NH#+#   
   4.83e-06	 4.83e-06	 4.83e-06		(4):NH#+H#<->NH2#+# 
   9.46e-01	 9.46e-01	 9.46e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		(1):H2+2#<->2H#     
   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: 00:00:00.050. 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-09	-1.62e-09	-1.62e-09	-1.62e-09	-1.62e-09	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.79e-01	-2.79e-01	-2.79e-01	-2.79e-01	-2.79e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-3.56e-11	-3.56e-11	-3.56e-11	-3.56e-11	-3.56e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		Q_N  
  -1.68	  -1.68	  -1.68	  -1.68	  -1.68		Q_NH 
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.62e-09	-1.62e-09	-1.62e-09		Q_H  
  -2.79e-01	-2.79e-01	-2.79e-01		Q_N  
  -1.68e+00	-1.68e+00	-1.68e+00		Q_NH 
  -3.81e-02	-3.81e-02	-3.81e-02		Q_NH2
  -3.56e-11	-3.56e-11	-3.56e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.28	  -0.28	  -0.28		Q_N  
  -1.68	  -1.68	  -1.68		Q_NH 
  -0.04	  -0.04	  -0.04		Q_NH2

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
-7.09e-01	-7.09e-01	-7.09e-01	-7.09e-01	-7.09e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.055. 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-02	7.71e-02	7.71e-02	7.71e-02	7.71e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		P_H2 
   0.49	   0.49	   0.49	   0.49	   0.49		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.09e-01	-7.09e-01	-7.09e-01		P_H2 
   4.88e-01	 4.88e-01	 4.88e-01		P_N2 
   7.71e-02	 7.71e-02	 7.71e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.71	  -0.71	  -0.71		P_H2 
   0.49	   0.49	   0.49		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :   163/  401; Percent :  40.64%; Used Time :      00:04:41; Left Time :      00:06:59

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

Run the sample 4 now @ E1/eV: -1.97 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.086    1.185   -1.271    0.991    1.185   -0.194    5.32e+05   1.89e+04   2.82e+01    TST     TST
(2):N2+2#<->2N#        -1.533    2.407   -3.940   -0.029    2.407   -2.436    2.31e+13   1.33e-05   1.74e+18    TST     TST
(3):N#+H#<->NH#+#       1.480    1.365    0.116    1.480    1.365    0.116    1.16e+02   8.48e+02   1.36e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.848    1.411    0.437    1.848    1.411    0.437    2.04e-01   3.79e+02   5.39e-04    TST     TST
(5):NH2#+H#<->NH3+2#    2.332   -0.513    2.845    2.332    1.063    1.269    4.84e-05   1.53e+05   3.17e-10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.491. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.3468321030e-10
Q_N      =   1.3897191426e-01
Q_NH     =   8.4094670768e-01
Q_NH2    =   2.0081377104e-02
Q_v      =   2.1081387589e-11
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.7736654639692642e-14     1.6474960558831884e-14     1.2616940808607560e-15     9.2886516051131618e-01    (1):H2+2#<->2H#         0.991   -0.194    3.770   5.32e+05   1.89e+04   2.82e+01 
2    :    2.5664488438025901e-07     2.5664488395969429e-07     4.2056469362025202e-16     9.9999999836129716e-01    (2):N2+2#<->2N#        -0.029   -2.436    3.770   2.31e+13   1.33e-05   1.74e+18 
3    :    1.5038465421624485e-08     1.5038464580495099e-08     8.4112938724050404e-16     9.9999994406813708e-01    (3):N#+H#<->NH#+#       1.480    0.116    3.770   1.16e+02   8.48e+02   1.36e-01 
4    :    1.6061241502728686e-10     1.6061157389789962e-10     8.4112938724050404e-16     9.9999476298649081e-01    (4):NH#+H#<->NH2#+#     1.848    0.437    3.770   2.04e-01   3.79e+02   5.39e-04 
5    :    9.0910224868457514e-16     6.7972861444071025e-17     8.4112938724050404e-16     7.4769214950710233e-02    (5):NH2#+H#<->NH3+2#    2.332    1.269    3.770   4.84e-05   1.53e+05   3.17e-10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2616940808607560e-15	   -4.2056469362025202e-16	    8.4112938724050404e-16	
Eapp : 	                     3.770	                     3.770	                     3.770	

Elapsed time: 00:00:01.774. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
5.04e-02	5.04e-02	5.04e-02	5.04e-02	5.04e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-7.98e-10	-7.98e-10	-7.98e-10	-7.98e-10	-7.98e-10	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
-3.89e-08	-3.89e-08	-3.89e-08	-3.89e-08	-3.89e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
5.16e-06	5.16e-06	5.16e-06	5.16e-06	5.16e-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
9.50e-01	9.50e-01	9.50e-01	9.50e-01	9.50e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.05	   0.05	   0.05	   0.05	   0.05		(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#+# 
   0.95	   0.95	   0.95	   0.95	   0.95		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.04e-02	 5.04e-02	 5.04e-02		(1):H2+2#<->2H#     
  -7.98e-10	-7.98e-10	-7.98e-10		(2):N2+2#<->2N#     
  -3.89e-08	-3.89e-08	-3.89e-08		(3):N#+H#<->NH#+#   
   5.16e-06	 5.16e-06	 5.16e-06		(4):NH#+H#<->NH2#+# 
   9.50e-01	 9.50e-01	 9.50e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		(1):H2+2#<->2H#     
   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: 00:00:00.043. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.87e-09	-1.87e-09	-1.87e-09	-1.87e-09	-1.87e-09	
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
-2.78e-01	-2.78e-01	-2.78e-01	-2.78e-01	-2.78e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.039. 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	
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
-4.02e-02	-4.02e-02	-4.02e-02	-4.02e-02	-4.02e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-4.22e-11	-4.22e-11	-4.22e-11	-4.22e-11	-4.22e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		Q_N  
  -1.68	  -1.68	  -1.68	  -1.68	  -1.68		Q_NH 
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.87e-09	-1.87e-09	-1.87e-09		Q_H  
  -2.78e-01	-2.78e-01	-2.78e-01		Q_N  
  -1.68e+00	-1.68e+00	-1.68e+00		Q_NH 
  -4.02e-02	-4.02e-02	-4.02e-02		Q_NH2
  -4.22e-11	-4.22e-11	-4.22e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.28	  -0.28	  -0.28		Q_N  
  -1.68	  -1.68	  -1.68		Q_NH 
  -0.04	  -0.04	  -0.04		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.036. 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-01	-7.09e-01	-7.09e-01	-7.09e-01	-7.09e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.050. 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-02	7.67e-02	7.67e-02	7.67e-02	7.67e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		P_H2 
   0.49	   0.49	   0.49	   0.49	   0.49		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.09e-01	-7.09e-01	-7.09e-01		P_H2 
   4.87e-01	 4.87e-01	 4.87e-01		P_N2 
   7.67e-02	 7.67e-02	 7.67e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.71	  -0.71	  -0.71		P_H2 
   0.49	   0.49	   0.49		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.42e+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    :   386/  401; Percent :  96.25%; Used Time :      00:10:23; Left Time :      00:00:24

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

Run the sample 5 now @ E1/eV: -1.96 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.085    1.183   -1.268    0.993    1.183   -0.191    5.17e+05   1.93e+04   2.68e+01    TST     TST
(2):N2+2#<->2N#        -1.518    2.402   -3.920   -0.013    2.402   -2.416    1.77e+13   1.43e-05   1.23e+18    TST     TST
(3):N#+H#<->NH#+#       1.480    1.366    0.114    1.480    1.366    0.114    1.17e+02   8.32e+02   1.40e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.846    1.414    0.432    1.846    1.414    0.432    2.11e-01   3.63e+02   5.82e-04    TST     TST
(5):NH2#+H#<->NH3+2#    2.329   -0.507    2.836    2.329    1.069    1.260    5.07e-05   1.38e+05   3.67e-10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.473. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0813777759e-09
Q_N      =   1.3852813444e-01
Q_NH     =   8.4028975852e-01
Q_NH2    =   2.1182105932e-02
Q_v      =   2.4968664597e-11
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.4195386066472094e-14     2.2583150801514428e-14     1.6122352649576656e-15     9.3336600372780310e-01    (1):H2+2#<->2H#         0.993   -0.191    3.756   5.17e+05   1.93e+04   2.68e+01 
2    :    2.7510848271824829e-07     2.7510848218083654e-07     5.3741175498588853e-16     9.9999999804654605e-01    (2):N2+2#<->2N#        -0.013   -2.416    3.756   1.77e+13   1.43e-05   1.23e+18 
3    :    1.7460150694833541e-08     1.7460149620010032e-08     1.0748235099717771e-15     9.9999993844133828e-01    (3):N#+H#<->NH#+#       1.480    0.114    3.756   1.17e+02   8.32e+02   1.40e-01 
4    :    1.9197425376525821e-10     1.9197317894174825e-10     1.0748235099717771e-15     9.9999440121011596e-01    (4):NH#+H#<->NH2#+#     1.846    0.432    3.756   2.11e-01   3.63e+02   5.82e-04 
5    :    1.1610037385736042e-15     8.6180228601827268e-17     1.0748235099717771e-15     7.4229070707134248e-02    (5):NH2#+H#<->NH3+2#    2.329    1.260    3.756   5.07e-05   1.38e+05   3.67e-10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6122352649576656e-15	   -5.3741175498588853e-16	    1.0748235099717771e-15	
Eapp : 	                     3.756	                     3.756	                     3.756	

Elapsed time: 00:00:01.636. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
4.72e-02	4.72e-02	4.72e-02	4.72e-02	4.72e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-9.48e-10	-9.48e-10	-9.48e-10	-9.48e-10	-9.48e-10	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-4.27e-08	-4.27e-08	-4.27e-08	-4.27e-08	-4.27e-08	
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
5.53e-06	5.53e-06	5.53e-06	5.53e-06	5.53e-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
9.53e-01	9.53e-01	9.53e-01	9.53e-01	9.53e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.05	   0.05	   0.05	   0.05	   0.05		(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#+# 
   0.95	   0.95	   0.95	   0.95	   0.95		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.72e-02	 4.72e-02	 4.72e-02		(1):H2+2#<->2H#     
  -9.48e-10	-9.48e-10	-9.48e-10		(2):N2+2#<->2N#     
  -4.27e-08	-4.27e-08	-4.27e-08		(3):N#+H#<->NH#+#   
   5.53e-06	 5.53e-06	 5.53e-06		(4):NH#+H#<->NH2#+# 
   9.53e-01	 9.53e-01	 9.53e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		(1):H2+2#<->2H#     
   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: 00:00:00.055. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.16e-09	-2.16e-09	-2.16e-09	-2.16e-09	-2.16e-09	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.77e-01	-2.77e-01	-2.77e-01	-2.77e-01	-2.77e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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-02	-4.24e-02	-4.24e-02	-4.24e-02	-4.24e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-4.99e-11	-4.99e-11	-4.99e-11	-4.99e-11	-4.99e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		Q_N  
  -1.68	  -1.68	  -1.68	  -1.68	  -1.68		Q_NH 
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.16e-09	-2.16e-09	-2.16e-09		Q_H  
  -2.77e-01	-2.77e-01	-2.77e-01		Q_N  
  -1.68e+00	-1.68e+00	-1.68e+00		Q_NH 
  -4.24e-02	-4.24e-02	-4.24e-02		Q_NH2
  -4.99e-11	-4.99e-11	-4.99e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.28	  -0.28	  -0.28		Q_N  
  -1.68	  -1.68	  -1.68		Q_NH 
  -0.04	  -0.04	  -0.04		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-7.08e-01	-7.08e-01	-7.08e-01	-7.08e-01	-7.08e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.85e-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: 00:00:00.050. 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-02	7.64e-02	7.64e-02	7.64e-02	7.64e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		P_H2 
   0.49	   0.49	   0.49	   0.49	   0.49		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.08e-01	-7.08e-01	-7.08e-01		P_H2 
   4.85e-01	 4.85e-01	 4.85e-01		P_N2 
   7.64e-02	 7.64e-02	 7.64e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.71	  -0.71	  -0.71		P_H2 
   0.49	   0.49	   0.49		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :    21/  401; Percent :   5.23%; Used Time :      00:01:08; Left Time :      00:20:55

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

Run the sample 6 now @ E1/eV: -1.95 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.083    1.182   -1.265    0.994    1.182   -0.188    5.03e+05   1.98e+04   2.54e+01    TST     TST
(2):N2+2#<->2N#        -1.502    2.398   -3.900    0.002    2.398   -2.396    1.35e+13   1.55e-05   8.72e+17    TST     TST
(3):N#+H#<->NH#+#       1.479    1.367    0.113    1.479    1.367    0.113    1.17e+02   8.16e+02   1.44e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.844    1.416    0.427    1.844    1.416    0.427    2.18e-01   3.47e+02   6.29e-04    TST     TST
(5):NH2#+H#<->NH3+2#    2.327   -0.501    2.828    2.327    1.075    1.252    5.30e-05   1.25e+05   4.25e-10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.480. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.2509961903e-09
Q_N      =   1.3809517612e-01
Q_NH     =   8.3956671955e-01
Q_NH2    =   2.2338103044e-02
Q_v      =   2.9574745416e-11
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.3010534484608861e-14     3.0951078267663526e-14     2.0594562169453314e-15     9.3761215172370049e-01    (1):H2+2#<->2H#         0.994   -0.188    3.742   5.03e+05   1.98e+04   2.54e+01 
2    :    2.9494056294272548e-07     2.9494056225624006e-07     6.8648540564844384e-16     9.9999999767246184e-01    (2):N2+2#<->2N#         0.002   -2.396    3.742   1.35e+13   1.55e-05   8.72e+17 
3    :    2.0271579060252672e-08     2.0271577687281860e-08     1.3729708112968877e-15     9.9999993227114636e-01    (3):N#+H#<->NH#+#       1.479    0.113    3.742   1.17e+02   8.16e+02   1.44e-01 
4    :    2.2942353197915768e-10     2.2942215900834639e-10     1.3729708112968877e-15     9.9999401556239920e-01    (4):NH#+H#<->NH2#+#     1.844    0.427    3.742   2.18e-01   3.47e+02   6.29e-04 
5    :    1.4822503578616771e-15     1.0927954656478950e-16     1.3729708112968877e-15     7.3725431055006299e-02    (5):NH2#+H#<->NH3+2#    2.327    1.252    3.742   5.30e-05   1.25e+05   4.25e-10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0594562169453314e-15	   -6.8648540564844384e-16	    1.3729708112968877e-15	
Eapp : 	                     3.742	                     3.742	                     3.742	

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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.42e-02	4.42e-02	4.42e-02	4.42e-02	4.42e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-1.13e-09	-1.13e-09	-1.13e-09	-1.13e-09	-1.13e-09	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-4.69e-08	-4.69e-08	-4.69e-08	-4.69e-08	-4.69e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
5.91e-06	5.91e-06	5.91e-06	5.91e-06	5.91e-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
9.56e-01	9.56e-01	9.56e-01	9.56e-01	9.56e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.04	   0.04	   0.04	   0.04	   0.04		(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#+# 
   0.96	   0.96	   0.96	   0.96	   0.96		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.42e-02	 4.42e-02	 4.42e-02		(1):H2+2#<->2H#     
  -1.13e-09	-1.13e-09	-1.13e-09		(2):N2+2#<->2N#     
  -4.69e-08	-4.69e-08	-4.69e-08		(3):N#+H#<->NH#+#   
   5.91e-06	 5.91e-06	 5.91e-06		(4):NH#+H#<->NH2#+# 
   9.56e-01	 9.56e-01	 9.56e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		(1):H2+2#<->2H#     
   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: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.50e-09	-2.50e-09	-2.50e-09	-2.50e-09	-2.50e-09	
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
-2.76e-01	-2.76e-01	-2.76e-01	-2.76e-01	-2.76e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.47e-02	-4.47e-02	-4.47e-02	-4.47e-02	-4.47e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-5.91e-11	-5.91e-11	-5.91e-11	-5.91e-11	-5.91e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		Q_N  
  -1.68	  -1.68	  -1.68	  -1.68	  -1.68		Q_NH 
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.50e-09	-2.50e-09	-2.50e-09		Q_H  
  -2.76e-01	-2.76e-01	-2.76e-01		Q_N  
  -1.68e+00	-1.68e+00	-1.68e+00		Q_NH 
  -4.47e-02	-4.47e-02	-4.47e-02		Q_NH2
  -5.91e-11	-5.91e-11	-5.91e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.28	  -0.28	  -0.28		Q_N  
  -1.68	  -1.68	  -1.68		Q_NH 
  -0.04	  -0.04	  -0.04		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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-01	-7.08e-01	-7.08e-01	-7.08e-01	-7.08e-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
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: 00:00:00.055. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.61e-02	7.61e-02	7.61e-02	7.61e-02	7.61e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		P_H2 
   0.48	   0.48	   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.08e-01	-7.08e-01	-7.08e-01		P_H2 
   4.84e-01	 4.84e-01	 4.84e-01		P_N2 
   7.61e-02	 7.61e-02	 7.61e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.71	  -0.71	  -0.71		P_H2 
   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.42e+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    :   336/  401; Percent :  83.79%; Used Time :      00:09:08; Left Time :      00:01:48

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

Run the sample 7 now @ E1/eV: -1.94 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.081    1.181   -1.262    0.996    1.181   -0.185    4.89e+05   2.03e+04   2.42e+01    TST     TST
(2):N2+2#<->2N#        -1.486    2.394   -3.880    0.018    2.394   -2.376    1.03e+13   1.67e-05   6.18e+17    TST     TST
(3):N#+H#<->NH#+#       1.479    1.368    0.111    1.479    1.368    0.111    1.18e+02   8.01e+02   1.47e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.842    1.419    0.423    1.842    1.419    0.423    2.26e-01   3.32e+02   6.80e-04    TST     TST
(5):NH2#+H#<->NH3+2#    2.324   -0.495    2.819    2.324    1.081    1.243    5.55e-05   1.13e+05   4.92e-10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   1.4471026976e-09
Q_N      =   1.3767165954e-01
Q_NH     =   8.3877635193e-01
Q_NH2    =   2.3551987046e-02
Q_v      =   3.5032588741e-11
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.5042614322451520e-14     4.2412773166947509e-14     2.6298411555040107e-15     9.4161437574032725e-01    (1):H2+2#<->2H#         0.996   -0.185    3.728   4.89e+05   2.03e+04   2.42e+01 
2    :    3.1623946113374437e-07     3.1623946025713065e-07     8.7661371850133692e-16     9.9999999722800659e-01    (2):N2+2#<->2N#         0.018   -2.376    3.728   1.03e+13   1.67e-05   6.18e+17 
3    :    2.3535179049772641e-08     2.3535177296545205e-08     1.7532274370026738e-15     9.9999992550609307e-01    (3):N#+H#<->NH#+#       1.479    0.111    3.728   1.18e+02   8.01e+02   1.47e-01 
4    :    2.7413379098294099e-10     2.7413203775550399e-10     1.7532274370026738e-15     9.9999360448257502e-01    (4):NH#+H#<->NH2#+#     1.842    0.423    3.728   2.26e-01   3.32e+02   6.80e-04 
5    :    1.8918140114714870e-15     1.3858657446881326e-16     1.7532274370026738e-15     7.3255919254461038e-02    (5):NH2#+H#<->NH3+2#    2.324    1.243    3.728   5.55e-05   1.13e+05   4.92e-10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.6298411555040107e-15	   -8.7661371850133692e-16	    1.7532274370026738e-15	
Eapp : 	                     3.728	                     3.728	                     3.728	

Elapsed time: 00:00:01.738. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
4.13e-02	4.13e-02	4.13e-02	4.13e-02	4.13e-02	
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
-1.34e-09	-1.34e-09	-1.34e-09	-1.34e-09	-1.34e-09	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-5.14e-08	-5.14e-08	-5.14e-08	-5.14e-08	-5.14e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
6.31e-06	6.31e-06	6.31e-06	6.31e-06	6.31e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.59e-01	9.59e-01	9.59e-01	9.59e-01	9.59e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.04	   0.04	   0.04	   0.04	   0.04		(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#+# 
   0.96	   0.96	   0.96	   0.96	   0.96		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.13e-02	 4.13e-02	 4.13e-02		(1):H2+2#<->2H#     
  -1.34e-09	-1.34e-09	-1.34e-09		(2):N2+2#<->2N#     
  -5.14e-08	-5.14e-08	-5.14e-08		(3):N#+H#<->NH#+#   
   6.31e-06	 6.31e-06	 6.31e-06		(4):NH#+H#<->NH2#+# 
   9.59e-01	 9.59e-01	 9.59e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		(1):H2+2#<->2H#     
   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: 00:00:00.049. 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-09	-2.89e-09	-2.89e-09	-2.89e-09	-2.89e-09	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.75e-01	-2.75e-01	-2.75e-01	-2.75e-01	-2.75e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.71e-02	-4.71e-02	-4.71e-02	-4.71e-02	-4.71e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-7.01e-11	-7.01e-11	-7.01e-11	-7.01e-11	-7.01e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		Q_N  
  -1.68	  -1.68	  -1.68	  -1.68	  -1.68		Q_NH 
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.89e-09	-2.89e-09	-2.89e-09		Q_H  
  -2.75e-01	-2.75e-01	-2.75e-01		Q_N  
  -1.68e+00	-1.68e+00	-1.68e+00		Q_NH 
  -4.71e-02	-4.71e-02	-4.71e-02		Q_NH2
  -7.01e-11	-7.01e-11	-7.01e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.28	  -0.28	  -0.28		Q_N  
  -1.68	  -1.68	  -1.68		Q_NH 
  -0.05	  -0.05	  -0.05		Q_NH2

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
-7.07e-01	-7.07e-01	-7.07e-01	-7.07e-01	-7.07e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.056. 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-02	7.58e-02	7.58e-02	7.58e-02	7.58e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		P_H2 
   0.48	   0.48	   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.07e-01	-7.07e-01	-7.07e-01		P_H2 
   4.83e-01	 4.83e-01	 4.83e-01		P_N2 
   7.58e-02	 7.58e-02	 7.58e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.71	  -0.71	  -0.71		P_H2 
   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :   261/  401; Percent :  65.08%; Used Time :      00:07:13; Left Time :      00:03:57

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

Run the sample 8 now @ E1/eV: -1.93 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.080    1.179   -1.259    0.997    1.179   -0.182    4.76e+05   2.07e+04   2.29e+01    TST     TST
(2):N2+2#<->2N#        -1.471    2.389   -3.860    0.033    2.389   -2.356    7.88e+12   1.80e-05   4.38e+17    TST     TST
(3):N#+H#<->NH#+#       1.478    1.369    0.110    1.478    1.369    0.110    1.19e+02   7.86e+02   1.51e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.840    1.421    0.418    1.840    1.421    0.418    2.34e-01   3.18e+02   7.35e-04    TST     TST
(5):NH2#+H#<->NH3+2#    2.321   -0.489    2.811    2.321    1.087    1.235    5.81e-05   1.02e+05   5.69e-10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.482. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.6738121828e-09
Q_N      =   1.3725622949e-01
Q_NH     =   8.3791727787e-01
Q_NH2    =   2.4826490918e-02
Q_v      =   4.1499696855e-11
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.1466371702734200e-14     5.8109289720258367e-14     3.3570819824758271e-15     9.4538343667474856e-01    (1):H2+2#<->2H#         0.997   -0.182    3.714   4.76e+05   2.07e+04   2.29e+01 
2    :    3.3910998128197807e-07     3.3910998016295077e-07     1.1190273274919424e-15     9.9999999670010498e-01    (2):N2+2#<->2N#         0.033   -2.356    3.714   7.88e+12   1.80e-05   4.38e+17 
3    :    2.7323285293813042e-08     2.7323283055758386e-08     2.2380546549838849e-15     9.9999991808984057e-01    (3):N#+H#<->NH#+#       1.478    0.110    3.714   1.19e+02   7.86e+02   1.51e-01 
4    :    3.2750293248394788e-10     3.2750069442929289e-10     2.2380546549838849e-15     9.9999316630651824e-01    (4):NH#+H#<->NH2#+#     1.840    0.418    3.714   2.34e-01   3.18e+02   7.35e-04 
5    :    2.4138253180909125e-15     1.7577066310702753e-16     2.2380546549838849e-15     7.2818302877875205e-02    (5):NH2#+H#<->NH3+2#    2.321    1.235    3.714   5.81e-05   1.02e+05   5.69e-10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.3570819824758271e-15	   -1.1190273274919424e-15	    2.2380546549838849e-15	
Eapp : 	                     3.714	                     3.714	                     3.714	

Elapsed time: 00:00:01.781. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
3.86e-02	3.86e-02	3.86e-02	3.86e-02	3.86e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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 ((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
-5.64e-08	-5.64e-08	-5.64e-08	-5.64e-08	-5.64e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
6.75e-06	6.75e-06	6.75e-06	6.75e-06	6.75e-06	
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
9.61e-01	9.61e-01	9.61e-01	9.61e-01	9.61e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.04	   0.04	   0.04	   0.04	   0.04		(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#+# 
   0.96	   0.96	   0.96	   0.96	   0.96		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.86e-02	 3.86e-02	 3.86e-02		(1):H2+2#<->2H#     
  -1.59e-09	-1.59e-09	-1.59e-09		(2):N2+2#<->2N#     
  -5.64e-08	-5.64e-08	-5.64e-08		(3):N#+H#<->NH#+#   
   6.75e-06	 6.75e-06	 6.75e-06		(4):NH#+H#<->NH2#+# 
   9.61e-01	 9.61e-01	 9.61e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		(1):H2+2#<->2H#     
   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: 00:00:00.049. 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-09	-3.35e-09	-3.35e-09	-3.35e-09	-3.35e-09	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-01	-2.75e-01	-2.75e-01	-2.75e-01	-2.75e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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_v)
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
-8.30e-11	-8.30e-11	-8.30e-11	-8.30e-11	-8.30e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_N  
  -1.68	  -1.68	  -1.68	  -1.68	  -1.68		Q_NH 
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.35e-09	-3.35e-09	-3.35e-09		Q_H  
  -2.75e-01	-2.75e-01	-2.75e-01		Q_N  
  -1.68e+00	-1.68e+00	-1.68e+00		Q_NH 
  -4.97e-02	-4.97e-02	-4.97e-02		Q_NH2
  -8.30e-11	-8.30e-11	-8.30e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_N  
  -1.68	  -1.68	  -1.68		Q_NH 
  -0.05	  -0.05	  -0.05		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-7.06e-01	-7.06e-01	-7.06e-01	-7.06e-01	-7.06e-01	
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
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: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.55e-02	7.55e-02	7.55e-02	7.55e-02	7.55e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		P_H2 
   0.48	   0.48	   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.06e-01	-7.06e-01	-7.06e-01		P_H2 
   4.82e-01	 4.82e-01	 4.82e-01		P_N2 
   7.55e-02	 7.55e-02	 7.55e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.71	  -0.71	  -0.71		P_H2 
   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.41e+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    :   270/  401; Percent :  67.33%; Used Time :      00:07:26; Left Time :      00:03:41

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

Run the sample 9 now @ E1/eV: -1.92 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.078    1.178   -1.256    0.999    1.178   -0.179    4.63e+05   2.12e+04   2.18e+01    TST     TST
(2):N2+2#<->2N#        -1.455    2.385   -3.840    0.049    2.385   -2.336    6.02e+12   1.94e-05   3.10e+17    TST     TST
(3):N#+H#<->NH#+#       1.478    1.370    0.108    1.478    1.370    0.108    1.20e+02   7.71e+02   1.55e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.838    1.424    0.414    1.838    1.424    0.414    2.41e-01   3.04e+02   7.94e-04    TST     TST
(5):NH2#+H#<->NH3+2#    2.319   -0.483    2.802    2.319    1.093    1.226    6.08e-05   9.22e+04   6.59e-10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.497. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.9358745145e-09
Q_N      =   1.3684755532e-01
Q_NH     =   8.3698797752e-01
Q_NH2    =   2.6164465174e-02
Q_v      =   4.9162626859e-11
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.3885421454893328e-14     7.9601394719183533e-14     4.2840267357097998e-15     9.4893002071863708e-01    (1):H2+2#<->2H#         0.999   -0.179    3.700   4.63e+05   2.12e+04   2.18e+01 
2    :    3.6366374684643970e-07     3.6366374541843078e-07     1.4280089119032667e-15     9.9999999607327117e-01    (2):N2+2#<->2N#         0.049   -2.336    3.700   6.02e+12   1.94e-05   3.10e+17 
3    :    3.1719687180645782e-08     3.1719684324627952e-08     2.8560178238065333e-15     9.9999990996071908e-01    (3):N#+H#<->NH#+#       1.478    0.108    3.700   1.20e+02   7.71e+02   1.55e-01 
4    :    3.9119565891386864e-10     3.9119280289604482e-10     2.8560178238065333e-15     9.9999269925992595e-01    (4):NH#+H#<->NH2#+#     1.838    0.414    3.700   2.41e-01   3.04e+02   7.94e-04 
5    :    3.0789673463425147e-15     2.2294952253598156e-16     2.8560178238065333e-15     7.2410486197855214e-02    (5):NH2#+H#<->NH3+2#    2.319    1.226    3.700   6.08e-05   9.22e+04   6.59e-10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.2840267357097998e-15	   -1.4280089119032667e-15	    2.8560178238065333e-15	
Eapp : 	                     3.700	                     3.700	                     3.700	

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: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.60e-02	3.60e-02	3.60e-02	3.60e-02	3.60e-02	
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
-1.89e-09	-1.89e-09	-1.89e-09	-1.89e-09	-1.89e-09	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-6.19e-08	-6.19e-08	-6.19e-08	-6.19e-08	-6.19e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
7.21e-06	7.21e-06	7.21e-06	7.21e-06	7.21e-06	
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
9.64e-01	9.64e-01	9.64e-01	9.64e-01	9.64e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.04	   0.04	   0.04	   0.04	   0.04		(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#+# 
   0.96	   0.96	   0.96	   0.96	   0.96		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.60e-02	 3.60e-02	 3.60e-02		(1):H2+2#<->2H#     
  -1.89e-09	-1.89e-09	-1.89e-09		(2):N2+2#<->2N#     
  -6.19e-08	-6.19e-08	-6.19e-08		(3):N#+H#<->NH#+#   
   7.21e-06	 7.21e-06	 7.21e-06		(4):NH#+H#<->NH2#+# 
   9.64e-01	 9.64e-01	 9.64e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		(1):H2+2#<->2H#     
   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: 00:00:00.044. 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-09	-3.87e-09	-3.87e-09	-3.87e-09	-3.87e-09	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
Elapsed time: 00:00:00.031. 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_NH2)
Elapsed time: 00:00:00.052. 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-02	-5.23e-02	-5.23e-02	-5.23e-02	-5.23e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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-11	-9.83e-11	-9.83e-11	-9.83e-11	-9.83e-11	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_N  
  -1.67	  -1.67	  -1.67	  -1.67	  -1.67		Q_NH 
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.87e-09	-3.87e-09	-3.87e-09		Q_H  
  -2.74e-01	-2.74e-01	-2.74e-01		Q_N  
  -1.67e+00	-1.67e+00	-1.67e+00		Q_NH 
  -5.23e-02	-5.23e-02	-5.23e-02		Q_NH2
  -9.83e-11	-9.83e-11	-9.83e-11		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_N  
  -1.67	  -1.67	  -1.67		Q_NH 
  -0.05	  -0.05	  -0.05		Q_NH2

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
-7.06e-01	-7.06e-01	-7.06e-01	-7.06e-01	-7.06e-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
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: 00:00:00.050. 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-02	7.52e-02	7.52e-02	7.52e-02	7.52e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		P_H2 
   0.48	   0.48	   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.06e-01	-7.06e-01	-7.06e-01		P_H2 
   4.80e-01	 4.80e-01	 4.80e-01		P_N2 
   7.52e-02	 7.52e-02	 7.52e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.71	  -0.71	  -0.71		P_H2 
   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08		P_NH3

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
-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    :     2/  401; Percent :   0.49%; Used Time :      00:00:36; Left Time :      02:01:17

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

Run the sample 10 now @ E1/eV: -1.91 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.077    1.176   -1.253    1.001    1.176   -0.176    4.50e+05   2.18e+04   2.07e+01    TST     TST
(2):N2+2#<->2N#        -1.440    2.380   -3.820    0.065    2.380   -2.316    4.60e+12   2.09e-05   2.20e+17    TST     TST
(3):N#+H#<->NH#+#       1.478    1.371    0.107    1.478    1.371    0.107    1.21e+02   7.56e+02   1.59e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.836    1.427    0.409    1.836    1.427    0.409    2.50e-01   2.91e+02   8.58e-04    TST     TST
(5):NH2#+H#<->NH3+2#    2.316   -0.478    2.793    2.316    1.098    1.218    6.36e-05   8.34e+04   7.63e-10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.612. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.2387716550e-09
Q_N      =   1.3644433052e-01
Q_NH     =   8.3598678627e-01
Q_NH2    =   2.7568880911e-02
Q_v      =   5.8242325625e-11
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1448862730374709e-13     1.0902347637802726e-13     5.4651509257198276e-15     9.5226468292592625e-01    (1):H2+2#<->2H#         1.001   -0.176    3.686   4.50e+05   2.18e+04   2.07e+01 
2    :    3.9001956141261155e-07     3.9001955959089456e-07     1.8217169752399424e-15     9.9999999532916506e-01    (2):N2+2#<->2N#         0.065   -2.316    3.686   4.60e+12   2.09e-05   2.20e+17 
3    :    3.6821414339780896e-08     3.6821410696346945e-08     3.6434339504798848e-15     9.9999990105122205e-01    (3):N#+H#<->NH#+#       1.478    0.107    3.686   1.21e+02   7.56e+02   1.59e-01 
4    :    4.6719383020876872e-10     4.6719018677481818e-10     3.6434339504798848e-15     9.9999220145105761e-01    (4):NH#+H#<->NH2#+#     1.836    0.409    3.686   2.50e-01   2.91e+02   8.58e-04 
5    :    3.9262432242765056e-15     2.8280927379662078e-16     3.6434339504798848e-15     7.2030502860335258e-02    (5):NH2#+H#<->NH3+2#    2.316    1.218    3.686   6.36e-05   8.34e+04   7.63e-10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.4651509257198276e-15	   -1.8217169752399424e-15	    3.6434339504798848e-15	
Eapp : 	                     3.686	                     3.686	                     3.686	

Elapsed time: 00:00:01.994. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
3.36e-02	3.36e-02	3.36e-02	3.36e-02	3.36e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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-09	-2.24e-09	-2.24e-09	-2.24e-09	-2.24e-09	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-6.79e-08	-6.79e-08	-6.79e-08	-6.79e-08	-6.79e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
7.69e-06	7.69e-06	7.69e-06	7.69e-06	7.69e-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
9.66e-01	9.66e-01	9.66e-01	9.66e-01	9.66e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		(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#+# 
   0.97	   0.97	   0.97	   0.97	   0.97		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.36e-02	 3.36e-02	 3.36e-02		(1):H2+2#<->2H#     
  -2.24e-09	-2.24e-09	-2.24e-09		(2):N2+2#<->2N#     
  -6.79e-08	-6.79e-08	-6.79e-08		(3):N#+H#<->NH#+#   
   7.69e-06	 7.69e-06	 7.69e-06		(4):NH#+H#<->NH2#+# 
   9.66e-01	 9.66e-01	 9.66e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		(1):H2+2#<->2H#     
   0.97	   0.97	   0.97		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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 intermediate of species (Q_N)
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
-2.73e-01	-2.73e-01	-2.73e-01	-2.73e-01	-2.73e-01	
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
-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_NH2)
Elapsed time: 00:00:00.052. 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-02	-5.51e-02	-5.51e-02	-5.51e-02	-5.51e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.16e-10	-1.16e-10	-1.16e-10	-1.16e-10	-1.16e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_N  
  -1.67	  -1.67	  -1.67	  -1.67	  -1.67		Q_NH 
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.48e-09	-4.48e-09	-4.48e-09		Q_H  
  -2.73e-01	-2.73e-01	-2.73e-01		Q_N  
  -1.67e+00	-1.67e+00	-1.67e+00		Q_NH 
  -5.51e-02	-5.51e-02	-5.51e-02		Q_NH2
  -1.16e-10	-1.16e-10	-1.16e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_N  
  -1.67	  -1.67	  -1.67		Q_NH 
  -0.06	  -0.06	  -0.06		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-7.05e-01	-7.05e-01	-7.05e-01	-7.05e-01	-7.05e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.79e-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: 00:00:00.046. 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-02	7.50e-02	7.50e-02	7.50e-02	7.50e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.70	  -0.70	  -0.70	  -0.70	  -0.70		P_H2 
   0.48	   0.48	   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.05e-01	-7.05e-01	-7.05e-01		P_H2 
   4.79e-01	 4.79e-01	 4.79e-01		P_N2 
   7.50e-02	 7.50e-02	 7.50e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.70	  -0.70	  -0.70		P_H2 
   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.41e+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    :    67/  401; Percent :  16.70%; Used Time :      00:02:16; Left Time :      00:11:36

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

Run the sample 11 now @ E1/eV: -1.9 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.075    1.175   -1.250    1.002    1.175   -0.173    4.38e+05   2.23e+04   1.96e+01    TST     TST
(2):N2+2#<->2N#        -1.424    2.376   -3.800    0.080    2.376   -2.296    3.51e+12   2.26e-05   1.55e+17    TST     TST
(3):N#+H#<->NH#+#       1.477    1.372    0.105    1.477    1.372    0.105    1.21e+02   7.42e+02   1.64e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.834    1.429    0.405    1.834    1.429    0.405    2.58e-01   2.78e+02   9.27e-04    TST     TST
(5):NH2#+H#<->NH3+2#    2.313   -0.472    2.785    2.313    1.104    1.209    6.66e-05   7.54e+04   8.83e-10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.480. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.5888294379e-09
Q_N      =   1.3604527222e-01
Q_NH     =   8.3491189241e-01
Q_NH2    =   2.9042832712e-02
Q_v      =   6.9000437446e-11
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.5626338277064445e-13     1.4929369186941972e-13     6.9696909012247205e-15     9.5539779839878114e-01    (1):H2+2#<->2H#         1.002   -0.173    3.672   4.38e+05   2.23e+04   1.96e+01 
2    :    4.1830377710154085e-07     4.1830377477831053e-07     2.3232303004082399e-15     9.9999999444606902e-01    (2):N2+2#<->2N#         0.080   -2.296    3.672   3.51e+12   2.26e-05   1.55e+17 
3    :    4.2740794003980445e-08     4.2740789357519843e-08     4.6464606008164798e-15     9.9999989128745248e-01    (3):N#+H#<->NH#+#       1.477    0.105    3.672   1.21e+02   7.42e+02   1.64e-01 
4    :    5.5785618610198794e-10     5.5785153964138714e-10     4.6464606008164798e-15     9.9999167086299912e-01    (4):NH#+H#<->NH2#+#     1.834    0.405    3.672   2.58e-01   2.78e+02   9.27e-04 
5    :    5.0052170876601457e-15     3.5875648684366539e-16     4.6464606008164798e-15     7.1676508842771894e-02    (5):NH2#+H#<->NH3+2#    2.313    1.209    3.672   6.66e-05   7.54e+04   8.83e-10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.9696909012247205e-15	   -2.3232303004082399e-15	    4.6464606008164798e-15	
Eapp : 	                     3.672	                     3.672	                     3.672	

Elapsed time: 00:00:01.759. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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 ((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
-2.66e-09	-2.66e-09	-2.66e-09	-2.66e-09	-2.66e-09	
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
-7.44e-08	-7.44e-08	-7.44e-08	-7.44e-08	-7.44e-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
8.21e-06	8.21e-06	8.21e-06	8.21e-06	8.21e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.69e-01	9.69e-01	9.69e-01	9.69e-01	9.69e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		(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#+# 
   0.97	   0.97	   0.97	   0.97	   0.97		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.14e-02	 3.14e-02	 3.14e-02		(1):H2+2#<->2H#     
  -2.66e-09	-2.66e-09	-2.66e-09		(2):N2+2#<->2N#     
  -7.44e-08	-7.44e-08	-7.44e-08		(3):N#+H#<->NH#+#   
   8.21e-06	 8.21e-06	 8.21e-06		(4):NH#+H#<->NH2#+# 
   9.69e-01	 9.69e-01	 9.69e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		(1):H2+2#<->2H#     
   0.97	   0.97	   0.97		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.18e-09	-5.18e-09	-5.18e-09	-5.18e-09	-5.18e-09	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.72e-01	-2.72e-01	-2.72e-01	-2.72e-01	-2.72e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.67e+00	-1.67e+00	-1.67e+00	-1.67e+00	-1.67e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-5.81e-02	-5.81e-02	-5.81e-02	-5.81e-02	-5.81e-02	
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
-1.38e-10	-1.38e-10	-1.38e-10	-1.38e-10	-1.38e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_N  
  -1.67	  -1.67	  -1.67	  -1.67	  -1.67		Q_NH 
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.18e-09	-5.18e-09	-5.18e-09		Q_H  
  -2.72e-01	-2.72e-01	-2.72e-01		Q_N  
  -1.67e+00	-1.67e+00	-1.67e+00		Q_NH 
  -5.81e-02	-5.81e-02	-5.81e-02		Q_NH2
  -1.38e-10	-1.38e-10	-1.38e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_N  
  -1.67	  -1.67	  -1.67		Q_NH 
  -0.06	  -0.06	  -0.06		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-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: 00:00:00.045. 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-01	4.78e-01	4.78e-01	4.78e-01	4.78e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.48e-02	7.48e-02	7.48e-02	7.48e-02	7.48e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.70	  -0.70	  -0.70	  -0.70	  -0.70		P_H2 
   0.48	   0.48	   0.48	   0.48	   0.48		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.03e-01	-7.03e-01	-7.03e-01		P_H2 
   4.78e-01	 4.78e-01	 4.78e-01		P_N2 
   7.48e-02	 7.48e-02	 7.48e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.70	  -0.70	  -0.70		P_H2 
   0.48	   0.48	   0.48		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :   149/  401; Percent :  37.15%; Used Time :      00:04:23; Left Time :      00:07:34

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

Run the sample 12 now @ E1/eV: -1.89 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.073    1.174   -1.247    1.004    1.174   -0.170    4.26e+05   2.28e+04   1.87e+01    TST     TST
(2):N2+2#<->2N#        -1.408    2.372   -3.780    0.096    2.372   -2.276    2.69e+12   2.44e-05   1.10e+17    TST     TST
(3):N#+H#<->NH#+#       1.477    1.373    0.103    1.477    1.373    0.103    1.22e+02   7.28e+02   1.68e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.832    1.432    0.401    1.832    1.432    0.401    2.67e-01   2.66e+02   1.00e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.311   -0.466    2.777    2.311    1.110    1.201    6.97e-05   6.81e+04   1.02e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.480. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.9933461914e-09
Q_N      =   1.3564912033e-01
Q_NH     =   8.3376133521e-01
Q_NH2    =   3.0589541387e-02
Q_v      =   8.1746760007e-11
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    :    2.1328643347763367e-13     2.0440081843068959e-13     8.8856150469440691e-15     9.5833952069963291e-01    (1):H2+2#<->2H#         1.004   -0.170    3.658   4.26e+05   2.28e+04   1.87e+01 
2    :    4.4865066907937893e-07     4.4865066611750726e-07     2.9618716823146897e-15     9.9999999339826751e-01    (2):N2+2#<->2N#         0.096   -2.276    3.658   2.69e+12   2.44e-05   1.10e+17 
3    :    4.9607820242366704e-08     4.9607814318623338e-08     5.9237433646293794e-15     9.9999988058851741e-01    (3):N#+H#<->NH#+#       1.477    0.103    3.658   1.22e+02   7.28e+02   1.68e-01 
4    :    6.6598914143643004e-10     6.6598321769306532e-10     5.9237433646293794e-15     9.9999110534542368e-01    (4):NH#+H#<->NH2#+#     1.832    0.401    3.658   2.67e-01   2.66e+02   1.00e-03 
5    :    6.3788540324857275e-15     4.5511066785634799e-16     5.9237433646293794e-15     7.1346775696480291e-02    (5):NH2#+H#<->NH3+2#    2.311    1.201    3.658   6.97e-05   6.81e+04   1.02e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.8856150469440691e-15	   -2.9618716823146897e-15	    5.9237433646293794e-15	
Eapp : 	                     3.658	                     3.658	                     3.658	

Elapsed time: 00:00:01.682. Try numeric 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
2.93e-02	2.93e-02	2.93e-02	2.93e-02	2.93e-02	
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
-3.15e-09	-3.15e-09	-3.15e-09	-3.15e-09	-3.15e-09	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
-8.16e-08	-8.16e-08	-8.16e-08	-8.16e-08	-8.16e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
8.75e-06	8.75e-06	8.75e-06	8.75e-06	8.75e-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
9.71e-01	9.71e-01	9.71e-01	9.71e-01	9.71e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		(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#+# 
   0.97	   0.97	   0.97	   0.97	   0.97		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.93e-02	 2.93e-02	 2.93e-02		(1):H2+2#<->2H#     
  -3.15e-09	-3.15e-09	-3.15e-09		(2):N2+2#<->2N#     
  -8.16e-08	-8.16e-08	-8.16e-08		(3):N#+H#<->NH#+#   
   8.75e-06	 8.75e-06	 8.75e-06		(4):NH#+H#<->NH2#+# 
   9.71e-01	 9.71e-01	 9.71e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		(1):H2+2#<->2H#     
   0.97	   0.97	   0.97		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.99e-09	-5.99e-09	-5.99e-09	-5.99e-09	-5.99e-09	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.71e-01	-2.71e-01	-2.71e-01	-2.71e-01	-2.71e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-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_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
-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_v)
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
-1.63e-10	-1.63e-10	-1.63e-10	-1.63e-10	-1.63e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_N  
  -1.67	  -1.67	  -1.67	  -1.67	  -1.67		Q_NH 
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.99e-09	-5.99e-09	-5.99e-09		Q_H  
  -2.71e-01	-2.71e-01	-2.71e-01		Q_N  
  -1.67e+00	-1.67e+00	-1.67e+00		Q_NH 
  -6.12e-02	-6.12e-02	-6.12e-02		Q_NH2
  -1.63e-10	-1.63e-10	-1.63e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_N  
  -1.67	  -1.67	  -1.67		Q_NH 
  -0.06	  -0.06	  -0.06		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-7.02e-01	-7.02e-01	-7.02e-01	-7.02e-01	-7.02e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.77e-01	4.77e-01	4.77e-01	4.77e-01	4.77e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.052. 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-02	7.46e-02	7.46e-02	7.46e-02	7.46e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.70	  -0.70	  -0.70	  -0.70	  -0.70		P_H2 
   0.48	   0.48	   0.48	   0.48	   0.48		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.02e-01	-7.02e-01	-7.02e-01		P_H2 
   4.77e-01	 4.77e-01	 4.77e-01		P_N2 
   7.46e-02	 7.46e-02	 7.46e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.70	  -0.70	  -0.70		P_H2 
   0.48	   0.48	   0.48		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :    37/  401; Percent :   9.22%; Used Time :      00:01:31; Left Time :      00:15:20

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

Run the sample 13 now @ E1/eV: -1.88 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.072    1.172   -1.244    1.006    1.172   -0.167    4.14e+05   2.34e+04   1.77e+01    TST     TST
(2):N2+2#<->2N#        -1.393    2.367   -3.760    0.111    2.367   -2.256    2.05e+12   2.63e-05   7.80e+16    TST     TST
(3):N#+H#<->NH#+#       1.477    1.375    0.102    1.477    1.375    0.102    1.23e+02   7.14e+02   1.72e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.830    1.434    0.396    1.830    1.434    0.396    2.76e-01   2.55e+02   1.08e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.308   -0.460    2.768    2.308    1.116    1.192    7.29e-05   6.16e+04   1.18e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.456. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.4607406996e-09
Q_N      =   1.3525463664e-01
Q_NH     =   8.3253300329e-01
Q_NH2    =   3.2212356506e-02
Q_v      =   9.6848055562e-11
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.9112033862326944e-13     2.7979568380809372e-13     1.1324654815175697e-14     9.6109974703680667e-01    (1):H2+2#<->2H#         1.006   -0.167    3.643   4.14e+05   2.34e+04   1.77e+01 
2    :    4.8120281417982656e-07     4.8120281040494165e-07     3.7748849383918994e-15     9.9999999215531410e-01    (2):N2+2#<->2N#         0.111   -2.256    3.643   2.05e+12   2.63e-05   7.80e+16 
3    :    5.7572880636937347e-08     5.7572873087167470e-08     7.5497698767837987e-15     9.9999986886586545e-01    (3):N#+H#<->NH#+#       1.477    0.102    3.643   1.23e+02   7.14e+02   1.72e-01 
4    :    7.9493066487627718e-10     7.9492311510640045e-10     7.5497698767837987e-15     9.9999050260581157e-01    (4):NH#+H#<->NH2#+#     1.830    0.396    3.643   2.76e-01   2.55e+02   1.08e-03 
5    :    8.1271177544712295e-15     5.7734787768743226e-16     7.5497698767837987e-15     7.1039684071243767e-02    (5):NH2#+H#<->NH3+2#    2.308    1.192    3.643   7.29e-05   6.16e+04   1.18e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1324654815175697e-14	   -3.7748849383918994e-15	    7.5497698767837987e-15	
Eapp : 	                     3.643	                     3.643	                     3.643	

Elapsed time: 00:00:01.724. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.73e-02	2.73e-02	2.73e-02	2.73e-02	2.73e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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-09	-3.74e-09	-3.74e-09	-3.74e-09	-3.74e-09	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-8.95e-08	-8.95e-08	-8.95e-08	-8.95e-08	-8.95e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
9.33e-06	9.33e-06	9.33e-06	9.33e-06	9.33e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.73e-01	9.73e-01	9.73e-01	9.73e-01	9.73e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		(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#+# 
   0.97	   0.97	   0.97	   0.97	   0.97		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.73e-02	 2.73e-02	 2.73e-02		(1):H2+2#<->2H#     
  -3.74e-09	-3.74e-09	-3.74e-09		(2):N2+2#<->2N#     
  -8.95e-08	-8.95e-08	-8.95e-08		(3):N#+H#<->NH#+#   
   9.33e-06	 9.33e-06	 9.33e-06		(4):NH#+H#<->NH2#+# 
   9.73e-01	 9.73e-01	 9.73e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		(1):H2+2#<->2H#     
   0.97	   0.97	   0.97		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.92e-09	-6.92e-09	-6.92e-09	-6.92e-09	-6.92e-09	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.71e-01	-2.71e-01	-2.71e-01	-2.71e-01	-2.71e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.67e+00	-1.67e+00	-1.67e+00	-1.67e+00	-1.67e+00	
Calculate the degree of rate control of intermediate of species (Q_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
-6.44e-02	-6.44e-02	-6.44e-02	-6.44e-02	-6.44e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.94e-10	-1.94e-10	-1.94e-10	-1.94e-10	-1.94e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_N  
  -1.67	  -1.67	  -1.67	  -1.67	  -1.67		Q_NH 
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.92e-09	-6.92e-09	-6.92e-09		Q_H  
  -2.71e-01	-2.71e-01	-2.71e-01		Q_N  
  -1.67e+00	-1.67e+00	-1.67e+00		Q_NH 
  -6.44e-02	-6.44e-02	-6.44e-02		Q_NH2
  -1.94e-10	-1.94e-10	-1.94e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_N  
  -1.67	  -1.67	  -1.67		Q_NH 
  -0.06	  -0.06	  -0.06		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-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_N2)
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
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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.44e-02	7.44e-02	7.44e-02	7.44e-02	7.44e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.70	  -0.70	  -0.70	  -0.70	  -0.70		P_H2 
   0.48	   0.48	   0.48	   0.48	   0.48		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.01e-01	-7.01e-01	-7.01e-01		P_H2 
   4.76e-01	 4.76e-01	 4.76e-01		P_N2 
   7.44e-02	 7.44e-02	 7.44e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.70	  -0.70	  -0.70		P_H2 
   0.48	   0.48	   0.48		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :   317/  401; Percent :  79.05%; Used Time :      00:08:40; Left Time :      00:02:20

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

Run the sample 14 now @ E1/eV: -1.87 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.070    1.171   -1.241    1.007    1.171   -0.164    4.02e+05   2.39e+04   1.68e+01    TST     TST
(2):N2+2#<->2N#        -1.377    2.363   -3.740    0.127    2.363   -2.236    1.57e+12   2.84e-05   5.53e+16    TST     TST
(3):N#+H#<->NH#+#       1.476    1.376    0.101    1.476    1.376    0.101    1.24e+02   7.01e+02   1.77e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.828    1.437    0.392    1.828    1.437    0.392    2.85e-01   2.44e+02   1.17e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.305   -0.454    2.760    2.305    1.122    1.184    7.63e-05   5.56e+04   1.37e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.456. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.0007223528e-09
Q_N      =   1.3486060373e-01
Q_NH     =   8.3122463345e-01
Q_NH2    =   3.3914758703e-02
Q_v      =   1.1473846095e-10
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.9735380673735483e-13     3.8292513096180544e-13     1.4428675775549370e-14     9.6368808973035325e-01    (1):H2+2#<->2H#         1.007   -0.164    3.629   4.02e+05   2.39e+04   1.68e+01 
2    :    5.1611147127657619e-07     5.1611146646701755e-07     4.8095585918497899e-15     9.9999999068116319e-01    (2):N2+2#<->2N#         0.127   -2.236    3.629   1.57e+12   2.84e-05   5.53e+16 
3    :    6.6809892268628313e-08     6.6809882649511133e-08     9.6191171836995799e-15     9.9999985602256103e-01    (3):N#+H#<->NH#+#       1.476    0.101    3.629   1.24e+02   7.01e+02   1.77e-01 
4    :    9.4864960593828857e-10     9.4863998682110489e-10     9.6191171836995799e-15     9.9998986020009550e-01    (4):NH#+H#<->NH2#+#     1.828    0.392    3.629   2.85e-01   2.44e+02   1.17e-03 
5    :    1.0351526140112270e-14     7.3240895641268984e-16     9.6191171836995799e-15     7.0753717519448422e-02    (5):NH2#+H#<->NH3+2#    2.305    1.184    3.629   7.63e-05   5.56e+04   1.37e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4428675775549370e-14	   -4.8095585918497899e-15	    9.6191171836995799e-15	
Eapp : 	                     3.629	                     3.629	                     3.629	

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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.54e-02	2.54e-02	2.54e-02	2.54e-02	2.54e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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-09	-4.43e-09	-4.43e-09	-4.43e-09	-4.43e-09	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.052. 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-08	-9.81e-08	-9.81e-08	-9.81e-08	-9.81e-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
9.95e-06	9.95e-06	9.95e-06	9.95e-06	9.95e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.75e-01	9.75e-01	9.75e-01	9.75e-01	9.75e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		(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#+# 
   0.97	   0.97	   0.97	   0.97	   0.97		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.54e-02	 2.54e-02	 2.54e-02		(1):H2+2#<->2H#     
  -4.43e-09	-4.43e-09	-4.43e-09		(2):N2+2#<->2N#     
  -9.81e-08	-9.81e-08	-9.81e-08		(3):N#+H#<->NH#+#   
   9.95e-06	 9.95e-06	 9.95e-06		(4):NH#+H#<->NH2#+# 
   9.75e-01	 9.75e-01	 9.75e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		(1):H2+2#<->2H#     
   0.97	   0.97	   0.97		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-8.00e-09	-8.00e-09	-8.00e-09	-8.00e-09	-8.00e-09	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.70e-01	-2.70e-01	-2.70e-01	-2.70e-01	-2.70e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.66e+00	-1.66e+00	-1.66e+00	-1.66e+00	-1.66e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.78e-02	-6.78e-02	-6.78e-02	-6.78e-02	-6.78e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.29e-10	-2.29e-10	-2.29e-10	-2.29e-10	-2.29e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_N  
  -1.66	  -1.66	  -1.66	  -1.66	  -1.66		Q_NH 
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.00e-09	-8.00e-09	-8.00e-09		Q_H  
  -2.70e-01	-2.70e-01	-2.70e-01		Q_N  
  -1.66e+00	-1.66e+00	-1.66e+00		Q_NH 
  -6.78e-02	-6.78e-02	-6.78e-02		Q_NH2
  -2.29e-10	-2.29e-10	-2.29e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_N  
  -1.66	  -1.66	  -1.66		Q_NH 
  -0.07	  -0.07	  -0.07		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-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: 00:00:00.053. 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: 00:00:00.047. 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	
  -0.70	  -0.70	  -0.70	  -0.70	  -0.70		P_H2 
   0.48	   0.48	   0.48	   0.48	   0.48		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.00e-01	-7.00e-01	-7.00e-01		P_H2 
   4.76e-01	 4.76e-01	 4.76e-01		P_N2 
   7.42e-02	 7.42e-02	 7.42e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.70	  -0.70	  -0.70		P_H2 
   0.48	   0.48	   0.48		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.40	  -1.40	  -1.40	  -1.40	  -1.40		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.40e+00	-1.40e+00	-1.40e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.40	  -1.40	  -1.40		E1

    
Progress : [=============================================================================================>>     ]
Ratio    :   375/  401; Percent :  93.51%; Used Time :      00:10:06; Left Time :      00:00:42

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

Run the sample 15 now @ E1/eV: -1.86 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.069    1.169   -1.238    1.009    1.169   -0.161    3.91e+05   2.45e+04   1.60e+01    TST     TST
(2):N2+2#<->2N#        -1.362    2.358   -3.720    0.143    2.358   -2.216    1.20e+12   3.06e-05   3.91e+16    TST     TST
(3):N#+H#<->NH#+#       1.476    1.377    0.099    1.476    1.377    0.099    1.25e+02   6.87e+02   1.81e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.826    1.439    0.387    1.826    1.439    0.387    2.95e-01   2.33e+02   1.26e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.303   -0.448    2.751    2.303    1.128    1.175    7.98e-05   5.03e+04   1.59e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   4.6244867495e-09
Q_N      =   1.3446582376e-01
Q_NH     =   8.2983380978e-01
Q_NH2    =   3.5700361706e-02
Q_v      =   1.3593178324e-10
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.4233791564770122e-13     5.2396017355336857e-13     1.8377742094332655e-14     9.6611385344064582e-01    (1):H2+2#<->2H#         1.009   -0.161    3.614   3.91e+05   2.45e+04   1.60e+01 
2    :    5.5353696062683498e-07     5.5353695450092097e-07     6.1259140314442184e-15     9.9999998893314368e-01    (2):N2+2#<->2N#         0.143   -2.216    3.614   1.20e+12   3.06e-05   3.91e+16 
3    :    7.7519905964527873e-08     7.7519893712699813e-08     1.2251828062888437e-14     9.9999984195249070e-01    (3):N#+H#<->NH#+#       1.476    0.099    3.614   1.25e+02   6.87e+02   1.81e-01 
4    :    1.1318632497871499e-09     1.1318509979590872e-09     1.2251828062888437e-14     9.9998917552269218e-01    (4):NH#+H#<->NH2#+#     1.826    0.387    3.614   2.95e-01   2.33e+02   1.26e-03 
5    :    1.3180917406191227e-14     9.2908934330279002e-16     1.2251828062888437e-14     7.0487456576155016e-02    (5):NH2#+H#<->NH3+2#    2.303    1.175    3.614   7.98e-05   5.03e+04   1.59e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.8377742094332655e-14	   -6.1259140314442184e-15	    1.2251828062888437e-14	
Eapp : 	                     3.614	                     3.614	                     3.614	

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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.37e-02	2.37e-02	2.37e-02	2.37e-02	2.37e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-5.25e-09	-5.25e-09	-5.25e-09	-5.25e-09	-5.25e-09	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.08e-07	-1.08e-07	-1.08e-07	-1.08e-07	-1.08e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.06e-05	1.06e-05	1.06e-05	1.06e-05	1.06e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.76e-01	9.76e-01	9.76e-01	9.76e-01	9.76e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		(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#+# 
   0.98	   0.98	   0.98	   0.98	   0.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.37e-02	 2.37e-02	 2.37e-02		(1):H2+2#<->2H#     
  -5.25e-09	-5.25e-09	-5.25e-09		(2):N2+2#<->2N#     
  -1.08e-07	-1.08e-07	-1.08e-07		(3):N#+H#<->NH#+#   
   1.06e-05	 1.06e-05	 1.06e-05		(4):NH#+H#<->NH2#+# 
   9.76e-01	 9.76e-01	 9.76e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(1):H2+2#<->2H#     
   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: 00:00:00.049. 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-09	-9.25e-09	-9.25e-09	-9.25e-09	-9.25e-09	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
Elapsed time: 00:00:00.052. 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	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-02	-7.14e-02	-7.14e-02	-7.14e-02	-7.14e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.72e-10	-2.72e-10	-2.72e-10	-2.72e-10	-2.72e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_N  
  -1.66	  -1.66	  -1.66	  -1.66	  -1.66		Q_NH 
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.25e-09	-9.25e-09	-9.25e-09		Q_H  
  -2.69e-01	-2.69e-01	-2.69e-01		Q_N  
  -1.66e+00	-1.66e+00	-1.66e+00		Q_NH 
  -7.14e-02	-7.14e-02	-7.14e-02		Q_NH2
  -2.72e-10	-2.72e-10	-2.72e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_N  
  -1.66	  -1.66	  -1.66		Q_NH 
  -0.07	  -0.07	  -0.07		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.98e-01	-6.98e-01	-6.98e-01	-6.98e-01	-6.98e-01	
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
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: 00:00:00.053. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.40e-02	7.40e-02	7.40e-02	7.40e-02	7.40e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.70	  -0.70	  -0.70	  -0.70	  -0.70		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.98e-01	-6.98e-01	-6.98e-01		P_H2 
   4.75e-01	 4.75e-01	 4.75e-01		P_N2 
   7.40e-02	 7.40e-02	 7.40e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.70	  -0.70	  -0.70		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.40	  -1.40	  -1.40	  -1.40	  -1.40		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.40e+00	-1.40e+00	-1.40e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.40	  -1.40	  -1.40		E1

    
Progress : [===================================================================>>                               ]
Ratio    :   271/  401; Percent :  67.58%; Used Time :      00:07:27; Left Time :      00:03:39

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

Run the sample 16 now @ E1/eV: -1.85 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.067    1.168   -1.235    1.010    1.168   -0.158    3.81e+05   2.51e+04   1.52e+01    TST     TST
(2):N2+2#<->2N#        -1.346    2.354   -3.700    0.158    2.354   -2.196    9.16e+11   3.30e-05   2.77e+16    TST     TST
(3):N#+H#<->NH#+#       1.475    1.378    0.098    1.475    1.378    0.098    1.26e+02   6.74e+02   1.86e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.824    1.442    0.383    1.824    1.442    0.383    3.05e-01   2.23e+02   1.37e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.300   -0.442    2.743    2.300    1.134    1.167    8.35e-05   4.54e+04   1.84e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.466. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   5.3449404755e-09
Q_N      =   1.3406911717e-01
Q_NH     =   8.2835796328e-01
Q_NH2    =   3.7572914042e-02
Q_v      =   1.6103601841e-10
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.4018893533873811e-13     7.1678861538840870e-13     2.3400319950329398e-14     9.6838601763261900e-01    (1):H2+2#<->2H#         1.010   -0.158    3.600   3.81e+05   2.51e+04   1.52e+01 
2    :    5.9364903894834722e-07     5.9364903114824051e-07     7.8001066501098002e-15     9.9999998686074409e-01    (2):N2+2#<->2N#         0.158   -2.196    3.600   9.16e+11   3.30e-05   2.77e+16 
3    :    8.9935245718082352e-08     8.9935230117869047e-08     1.5600213300219600e-14     9.9999982653949326e-01    (3):N#+H#<->NH#+#       1.475    0.098    3.600   1.26e+02   6.74e+02   1.86e-01 
4    :    1.3501763632859701e-09     1.3501607630726698e-09     1.5600213300219600e-14     9.9998844579587942e-01    (4):NH#+H#<->NH2#+#     1.824    0.383    3.600   3.05e-01   2.23e+02   1.37e-03 
5    :    1.6778745200431637e-14     1.1785319002120380e-15     1.5600213300219600e-14     7.0239573110730591e-02    (5):NH2#+H#<->NH3+2#    2.300    1.167    3.600   8.35e-05   4.54e+04   1.84e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.3400319950329398e-14	   -7.8001066501098002e-15	    1.5600213300219600e-14	
Eapp : 	                     3.600	                     3.600	                     3.600	

Elapsed time: 00:00:01.702. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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 ((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
-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 ((3):N#+H#<->NH#+#)
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
-1.18e-07	-1.18e-07	-1.18e-07	-1.18e-07	-1.18e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.13e-05	1.13e-05	1.13e-05	1.13e-05	1.13e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.78e-01	9.78e-01	9.78e-01	9.78e-01	9.78e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		(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#+# 
   0.98	   0.98	   0.98	   0.98	   0.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.20e-02	 2.20e-02	 2.20e-02		(1):H2+2#<->2H#     
  -6.23e-09	-6.23e-09	-6.23e-09		(2):N2+2#<->2N#     
  -1.18e-07	-1.18e-07	-1.18e-07		(3):N#+H#<->NH#+#   
   1.13e-05	 1.13e-05	 1.13e-05		(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		(1):H2+2#<->2H#     
   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: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.07e-08	-1.07e-08	-1.07e-08	-1.07e-08	-1.07e-08	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.68e-01	-2.68e-01	-2.68e-01	-2.68e-01	-2.68e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-1.66e+00	-1.66e+00	-1.66e+00	-1.66e+00	-1.66e+00	
Calculate the degree of rate control of intermediate of species (Q_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
-7.51e-02	-7.51e-02	-7.51e-02	-7.51e-02	-7.51e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-3.22e-10	-3.22e-10	-3.22e-10	-3.22e-10	-3.22e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_N  
  -1.66	  -1.66	  -1.66	  -1.66	  -1.66		Q_NH 
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.07e-08	-1.07e-08	-1.07e-08		Q_H  
  -2.68e-01	-2.68e-01	-2.68e-01		Q_N  
  -1.66e+00	-1.66e+00	-1.66e+00		Q_NH 
  -7.51e-02	-7.51e-02	-7.51e-02		Q_NH2
  -3.22e-10	-3.22e-10	-3.22e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_N  
  -1.66	  -1.66	  -1.66		Q_NH 
  -0.08	  -0.08	  -0.08		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.96e-01	-6.96e-01	-6.96e-01	-6.96e-01	-6.96e-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
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: 00:00:00.051. 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	
  -0.70	  -0.70	  -0.70	  -0.70	  -0.70		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.96e-01	-6.96e-01	-6.96e-01		P_H2 
   4.74e-01	 4.74e-01	 4.74e-01		P_N2 
   7.39e-02	 7.39e-02	 7.39e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.70	  -0.70	  -0.70		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.40	  -1.40	  -1.40	  -1.40	  -1.40		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.40e+00	-1.40e+00	-1.40e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.40	  -1.40	  -1.40		E1

    
Progress : [>>                                                                                                  ]
Ratio    :     1/  401; Percent :   0.24%; Used Time :      00:00:36; Left Time :      00:30:21

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

Run the sample 17 now @ E1/eV: -1.84 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.065    1.167   -1.232    1.012    1.167   -0.155    3.70e+05   2.57e+04   1.44e+01    TST     TST
(2):N2+2#<->2N#        -1.330    2.350   -3.680    0.174    2.350   -2.176    7.00e+11   3.56e-05   1.96e+16    TST     TST
(3):N#+H#<->NH#+#       1.475    1.379    0.096    1.475    1.379    0.096    1.26e+02   6.61e+02   1.91e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.823    1.445    0.378    1.823    1.445    0.378    3.15e-01   2.13e+02   1.48e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.298   -0.436    2.734    2.298    1.140    1.158    8.74e-05   4.11e+04   2.13e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.468. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.1769593167e-09
Q_N      =   1.3366932143e-01
Q_NH     =   8.2679437182e-01
Q_NH2    =   3.9536300386e-02
Q_v      =   1.9077048992e-10
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    :    1.0101538697613397e-12     9.8036768862644094e-13     2.9786181134898621e-14     9.7051322375081739e-01    (1):H2+2#<->2H#         1.012   -0.155    3.585   3.70e+05   2.57e+04   1.44e+01 
2    :    6.3662726648929609e-07     6.3662725656056900e-07     9.9287270449662064e-15     9.9999998440417559e-01    (2):N2+2#<->2N#         0.174   -2.176    3.585   7.00e+11   3.56e-05   1.96e+16 
3    :    1.0432425911746240e-07     1.0432423926000831e-07     1.9857454089932413e-14     9.9999980965640922e-01    (3):N#+H#<->NH#+#       1.475    0.096    3.585   1.26e+02   6.61e+02   1.91e-01 
4    :    1.6102455602715170e-09     1.6102257028174270e-09     1.9857454089932413e-14     9.9998766805847517e-01    (4):NH#+H#<->NH2#+#     1.823    0.378    3.585   3.15e-01   2.13e+02   1.48e-03 
5    :    2.1352303787997289e-14     1.4948496980648771e-15     1.9857454089932413e-14     7.0008824944930423e-02    (5):NH2#+H#<->NH3+2#    2.298    1.158    3.585   8.74e-05   4.11e+04   2.13e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.9786181134898621e-14	   -9.9287270449662064e-15	    1.9857454089932413e-14	
Eapp : 	                     3.585	                     3.585	                     3.585	

Elapsed time: 00:00:01.695. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.05e-02	2.05e-02	2.05e-02	2.05e-02	2.05e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-7.38e-09	-7.38e-09	-7.38e-09	-7.38e-09	-7.38e-09	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.29e-07	-1.29e-07	-1.29e-07	-1.29e-07	-1.29e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
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: 00:00:00.047. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		(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#+# 
   0.98	   0.98	   0.98	   0.98	   0.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.05e-02	 2.05e-02	 2.05e-02		(1):H2+2#<->2H#     
  -7.38e-09	-7.38e-09	-7.38e-09		(2):N2+2#<->2N#     
  -1.29e-07	-1.29e-07	-1.29e-07		(3):N#+H#<->NH#+#   
   1.20e-05	 1.20e-05	 1.20e-05		(4):NH#+H#<->NH2#+# 
   9.80e-01	 9.80e-01	 9.80e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(1):H2+2#<->2H#     
   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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e-08	-1.24e-08	-1.24e-08	-1.24e-08	-1.24e-08	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.67e-01	-2.67e-01	-2.67e-01	-2.67e-01	-2.67e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-1.65e+00	-1.65e+00	-1.65e+00	-1.65e+00	-1.65e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-7.91e-02	-7.91e-02	-7.91e-02	-7.91e-02	-7.91e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-3.82e-10	-3.82e-10	-3.82e-10	-3.82e-10	-3.82e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_N  
  -1.65	  -1.65	  -1.65	  -1.65	  -1.65		Q_NH 
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.24e-08	-1.24e-08	-1.24e-08		Q_H  
  -2.67e-01	-2.67e-01	-2.67e-01		Q_N  
  -1.65e+00	-1.65e+00	-1.65e+00		Q_NH 
  -7.91e-02	-7.91e-02	-7.91e-02		Q_NH2
  -3.82e-10	-3.82e-10	-3.82e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_N  
  -1.65	  -1.65	  -1.65		Q_NH 
  -0.08	  -0.08	  -0.08		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.94e-01	-6.94e-01	-6.94e-01	-6.94e-01	-6.94e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
7.37e-02	7.37e-02	7.37e-02	7.37e-02	7.37e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.69	  -0.69	  -0.69	  -0.69	  -0.69		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.94e-01	-6.94e-01	-6.94e-01		P_H2 
   4.73e-01	 4.73e-01	 4.73e-01		P_N2 
   7.37e-02	 7.37e-02	 7.37e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.69	  -0.69	  -0.69		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.40	  -1.40	  -1.40	  -1.40	  -1.40		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.40e+00	-1.40e+00	-1.40e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.40	  -1.40	  -1.40		E1

    
Progress : [==================================================>>                                                ]
Ratio    :   203/  401; Percent :  50.62%; Used Time :      00:05:45; Left Time :      00:05:43

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

Run the sample 18 now @ E1/eV: -1.83 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.064    1.165   -1.229    1.014    1.165   -0.152    3.60e+05   2.63e+04   1.37e+01    TST     TST
(2):N2+2#<->2N#        -1.315    2.345   -3.660    0.189    2.345   -2.156    5.35e+11   3.84e-05   1.39e+16    TST     TST
(3):N#+H#<->NH#+#       1.475    1.380    0.095    1.475    1.380    0.095    1.27e+02   6.49e+02   1.96e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.821    1.447    0.374    1.821    1.447    0.374    3.26e-01   2.04e+02   1.60e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.295   -0.431    2.725    2.295    1.145    1.150    9.15e-05   3.71e+04   2.46e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.496. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   7.1376847621e-09
Q_N      =   1.3326528966e-01
Q_NH     =   8.2514016049e-01
Q_NH2    =   4.1594542487e-02
Q_v      =   2.2598607354e-10
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.3784692930469802e-12     1.3405665796200970e-12     3.7902713426883179e-14     9.7250376659236082e-01    (1):H2+2#<->2H#         1.014   -0.152    3.571   3.60e+05   2.63e+04   1.37e+01 
2    :    6.8266136180184455e-07     6.8266134916760677e-07     1.2634237808961060e-14     9.9999998149267189e-01    (2):N2+2#<->2N#         0.189   -2.156    3.571   5.35e+11   3.84e-05   1.39e+16 
3    :    1.2099676459665361e-07     1.2099673932817798e-07     2.5268475617922121e-14     9.9999979116403892e-01    (3):N#+H#<->NH#+#       1.475    0.095    3.571   1.27e+02   6.49e+02   1.96e-01 
4    :    1.9199734713780514e-09     1.9199482029024333e-09     2.5268475617922121e-14     9.9998683915377240e-01    (4):NH#+H#<->NH2#+#     1.821    0.374    3.571   3.26e-01   2.04e+02   1.60e-03 
5    :    2.7164388314004054e-14     1.8959126960819361e-15     2.5268475617922121e-14     6.9794050731653554e-02    (5):NH2#+H#<->NH3+2#    2.295    1.150    3.571   9.15e-05   3.71e+04   2.46e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.7902713426883179e-14	   -1.2634237808961060e-14	    2.5268475617922121e-14	
Eapp : 	                     3.571	                     3.571	                     3.571	

Elapsed time: 00:00:01.872. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.90e-02	1.90e-02	1.90e-02	1.90e-02	1.90e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-8.75e-09	-8.75e-09	-8.75e-09	-8.75e-09	-8.75e-09	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.42e-07	-1.42e-07	-1.42e-07	-1.42e-07	-1.42e-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
1.28e-05	1.28e-05	1.28e-05	1.28e-05	1.28e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.81e-01	9.81e-01	9.81e-01	9.81e-01	9.81e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		(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#+# 
   0.98	   0.98	   0.98	   0.98	   0.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.90e-02	 1.90e-02	 1.90e-02		(1):H2+2#<->2H#     
  -8.75e-09	-8.75e-09	-8.75e-09		(2):N2+2#<->2N#     
  -1.42e-07	-1.42e-07	-1.42e-07		(3):N#+H#<->NH#+#   
   1.28e-05	 1.28e-05	 1.28e-05		(4):NH#+H#<->NH2#+# 
   9.81e-01	 9.81e-01	 9.81e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(1):H2+2#<->2H#     
   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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.43e-08	-1.43e-08	-1.43e-08	-1.43e-08	-1.43e-08	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.67e-01	-2.67e-01	-2.67e-01	-2.67e-01	-2.67e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.65e+00	-1.65e+00	-1.65e+00	-1.65e+00	-1.65e+00	
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
-8.32e-02	-8.32e-02	-8.32e-02	-8.32e-02	-8.32e-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
-4.52e-10	-4.52e-10	-4.52e-10	-4.52e-10	-4.52e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_N  
  -1.65	  -1.65	  -1.65	  -1.65	  -1.65		Q_NH 
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.43e-08	-1.43e-08	-1.43e-08		Q_H  
  -2.67e-01	-2.67e-01	-2.67e-01		Q_N  
  -1.65e+00	-1.65e+00	-1.65e+00		Q_NH 
  -8.32e-02	-8.32e-02	-8.32e-02		Q_NH2
  -4.52e-10	-4.52e-10	-4.52e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_N  
  -1.65	  -1.65	  -1.65		Q_NH 
  -0.08	  -0.08	  -0.08		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.93e-01	-6.93e-01	-6.93e-01	-6.93e-01	-6.93e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
7.36e-02	7.36e-02	7.36e-02	7.36e-02	7.36e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.69	  -0.69	  -0.69	  -0.69	  -0.69		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.93e-01	-6.93e-01	-6.93e-01		P_H2 
   4.73e-01	 4.73e-01	 4.73e-01		P_N2 
   7.36e-02	 7.36e-02	 7.36e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.69	  -0.69	  -0.69		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

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
-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.40	  -1.40	  -1.40	  -1.40	  -1.40		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.40e+00	-1.40e+00	-1.40e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.40	  -1.40	  -1.40		E1

    
Progress : [=========================================>>                                                         ]
Ratio    :   167/  401; Percent :  41.64%; Used Time :      00:04:50; Left Time :      00:06:55

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

Run the sample 19 now @ E1/eV: -1.82 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.062    1.164   -1.226    1.015    1.164   -0.149    3.50e+05   2.69e+04   1.30e+01    TST     TST
(2):N2+2#<->2N#        -1.299    2.341   -3.640    0.205    2.341   -2.136    4.09e+11   4.15e-05   9.85e+15    TST     TST
(3):N#+H#<->NH#+#       1.474    1.381    0.093    1.474    1.381    0.093    1.28e+02   6.37e+02   2.01e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.819    1.450    0.369    1.819    1.450    0.369    3.37e-01   1.95e+02   1.72e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.292   -0.425    2.717    2.292    1.151    1.141    9.57e-05   3.36e+04   2.85e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.455. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   8.2468643373e-09
Q_N      =   1.3285588932e-01
Q_NH     =   8.2339230253e-01
Q_NH2    =   4.3751799632e-02
Q_v      =   2.6768905652e-10
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.8808907848932656e-12     1.8326752581902875e-12     4.8215526702977984e-14     9.7436558938443940e-01    (1):H2+2#<->2H#         1.015   -0.149    3.556   3.50e+05   2.69e+04   1.30e+01 
2    :    7.3195153933521362e-07     7.3195152326337140e-07     1.6071842234325996e-14     9.9999997804247776e-01    (2):N2+2#<->2N#         0.205   -2.136    3.556   4.09e+11   4.15e-05   9.85e+15 
3    :    1.4031029245613435e-07     1.4031026031244989e-07     3.2143684468651991e-14     9.9999977091000303e-01    (3):N#+H#<->NH#+#       1.474    0.093    3.556   1.28e+02   6.37e+02   2.01e-01 
4    :    2.2887379681156225e-09     2.2887058244311541e-09     3.2143684468651991e-14     9.9998595571668036e-01    (4):NH#+H#<->NH2#+#     1.819    0.369    3.556   3.37e-01   1.95e+02   1.72e-03 
5    :    3.4548025455678860e-14     2.4043409870268729e-15     3.2143684468651991e-14     6.9594165087998025e-02    (5):NH2#+H#<->NH3+2#    2.292    1.141    3.556   9.57e-05   3.36e+04   2.85e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.8215526702977984e-14	   -1.6071842234325996e-14	    3.2143684468651991e-14	
Eapp : 	                     3.556	                     3.556	                     3.556	

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: 00:00:00.052. 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-02	1.77e-02	1.77e-02	1.77e-02	1.77e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-1.04e-08	-1.04e-08	-1.04e-08	-1.04e-08	-1.04e-08	
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
-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 ((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
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 ((5):NH2#+H#<->NH3+2#)
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
9.82e-01	9.82e-01	9.82e-01	9.82e-01	9.82e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		(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#+# 
   0.98	   0.98	   0.98	   0.98	   0.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.77e-02	 1.77e-02	 1.77e-02		(1):H2+2#<->2H#     
  -1.04e-08	-1.04e-08	-1.04e-08		(2):N2+2#<->2N#     
  -1.55e-07	-1.55e-07	-1.55e-07		(3):N#+H#<->NH#+#   
   1.36e-05	 1.36e-05	 1.36e-05		(4):NH#+H#<->NH2#+# 
   9.82e-01	 9.82e-01	 9.82e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(1):H2+2#<->2H#     
   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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.65e-08	-1.65e-08	-1.65e-08	-1.65e-08	-1.65e-08	
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
-2.66e-01	-2.66e-01	-2.66e-01	-2.66e-01	-2.66e-01	
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
-1.65e+00	-1.65e+00	-1.65e+00	-1.65e+00	-1.65e+00	
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
-8.75e-02	-8.75e-02	-8.75e-02	-8.75e-02	-8.75e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-5.35e-10	-5.35e-10	-5.35e-10	-5.35e-10	-5.35e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_N  
  -1.65	  -1.65	  -1.65	  -1.65	  -1.65		Q_NH 
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.65e-08	-1.65e-08	-1.65e-08		Q_H  
  -2.66e-01	-2.66e-01	-2.66e-01		Q_N  
  -1.65e+00	-1.65e+00	-1.65e+00		Q_NH 
  -8.75e-02	-8.75e-02	-8.75e-02		Q_NH2
  -5.35e-10	-5.35e-10	-5.35e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_N  
  -1.65	  -1.65	  -1.65		Q_NH 
  -0.09	  -0.09	  -0.09		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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-01	-6.90e-01	-6.90e-01	-6.90e-01	-6.90e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.049. 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-02	7.35e-02	7.35e-02	7.35e-02	7.35e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.69	  -0.69	  -0.69	  -0.69	  -0.69		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.90e-01	-6.90e-01	-6.90e-01		P_H2 
   4.72e-01	 4.72e-01	 4.72e-01		P_N2 
   7.35e-02	 7.35e-02	 7.35e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.69	  -0.69	  -0.69		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.39	  -1.39	  -1.39	  -1.39	  -1.39		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.39e+00	-1.39e+00	-1.39e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.39	  -1.39	  -1.39		E1

    
Progress : [==========>>                                                                                        ]
Ratio    :    43/  401; Percent :  10.72%; Used Time :      00:01:41; Left Time :      00:14:22

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

Run the sample 20 now @ E1/eV: -1.81 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.060    1.163   -1.223    1.017    1.163   -0.146    3.40e+05   2.76e+04   1.23e+01    TST     TST
(2):N2+2#<->2N#        -1.284    2.336   -3.620    0.221    2.336   -2.116    3.12e+11   4.47e-05   6.98e+15    TST     TST
(3):N#+H#<->NH#+#       1.474    1.382    0.091    1.474    1.382    0.091    1.29e+02   6.25e+02   2.06e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.817    1.452    0.364    1.817    1.452    0.364    3.48e-01   1.87e+02   1.86e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.290   -0.419    2.708    2.290    1.157    1.133    1.00e-04   3.03e+04   3.30e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.455. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.5272420811e-09
Q_N      =   1.3244000092e-01
Q_NH     =   8.2154762067e-01
Q_NH2    =   4.6012368567e-02
Q_v      =   3.1706927437e-10
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5661336017730981e-12     2.5048191293938066e-12     6.1314472379291413e-14     9.7610628209812400e-01    (1):H2+2#<->2H#         1.017   -0.146    3.541   3.40e+05   2.76e+04   1.23e+01 
2    :    7.8470882432323604e-07     7.8470880388507853e-07     2.0438157459763805e-14     9.9999997395446971e-01    (2):N2+2#<->2N#         0.221   -2.116    3.541   3.12e+11   4.47e-05   6.98e+15 
3    :    1.6267722898480161e-07     1.6267718810848670e-07     4.0876314919527610e-14     9.9999974872749442e-01    (3):N#+H#<->NH#+#       1.474    0.091    3.541   1.29e+02   6.25e+02   2.06e-01 
4    :    2.7276625783621141e-09     2.7276217020471945e-09     4.0876314919527610e-14     9.9998501416001973e-01    (4):NH#+H#<->NH2#+#     1.817    0.364    3.541   3.48e-01   1.87e+02   1.86e-03 
5    :    4.3925073160872145e-14     3.0487582413445327e-15     4.0876314919527610e-14     6.9408153975718923e-02    (5):NH2#+H#<->NH3+2#    2.290    1.133    3.541   1.00e-04   3.03e+04   3.30e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.1314472379291413e-14	   -2.0438157459763805e-14	    4.0876314919527610e-14	
Eapp : 	                     3.541	                     3.541	                     3.541	

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: 00:00:00.052. 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 ((2):N2+2#<->2N#)
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-08	-1.23e-08	-1.23e-08	-1.23e-08	-1.23e-08	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.70e-07	-1.70e-07	-1.70e-07	-1.70e-07	-1.70e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
1.45e-05	1.45e-05	1.45e-05	1.45e-05	1.45e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.84e-01	9.84e-01	9.84e-01	9.84e-01	9.84e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		(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#+# 
   0.98	   0.98	   0.98	   0.98	   0.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.64e-02	 1.64e-02	 1.64e-02		(1):H2+2#<->2H#     
  -1.23e-08	-1.23e-08	-1.23e-08		(2):N2+2#<->2N#     
  -1.70e-07	-1.70e-07	-1.70e-07		(3):N#+H#<->NH#+#   
   1.45e-05	 1.45e-05	 1.45e-05		(4):NH#+H#<->NH2#+# 
   9.84e-01	 9.84e-01	 9.84e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(1):H2+2#<->2H#     
   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: 00:00:00.049. 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-08	-1.91e-08	-1.91e-08	-1.91e-08	-1.91e-08	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
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
-1.64e+00	-1.64e+00	-1.64e+00	-1.64e+00	-1.64e+00	
Calculate the degree of rate control of intermediate of species (Q_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
-9.20e-02	-9.20e-02	-9.20e-02	-9.20e-02	-9.20e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-6.34e-10	-6.34e-10	-6.34e-10	-6.34e-10	-6.34e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		Q_N  
  -1.64	  -1.64	  -1.64	  -1.64	  -1.64		Q_NH 
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.91e-08	-1.91e-08	-1.91e-08		Q_H  
  -2.65e-01	-2.65e-01	-2.65e-01		Q_N  
  -1.64e+00	-1.64e+00	-1.64e+00		Q_NH 
  -9.20e-02	-9.20e-02	-9.20e-02		Q_NH2
  -6.34e-10	-6.34e-10	-6.34e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.26	  -0.26	  -0.26		Q_N  
  -1.64	  -1.64	  -1.64		Q_NH 
  -0.09	  -0.09	  -0.09		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.048. 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-02	7.34e-02	7.34e-02	7.34e-02	7.34e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.69	  -0.69	  -0.69	  -0.69	  -0.69		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.88e-01	-6.88e-01	-6.88e-01		P_H2 
   4.72e-01	 4.72e-01	 4.72e-01		P_N2 
   7.34e-02	 7.34e-02	 7.34e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.69	  -0.69	  -0.69		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.39	  -1.39	  -1.39	  -1.39	  -1.39		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.39e+00	-1.39e+00	-1.39e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.39	  -1.39	  -1.39		E1

    
Progress : [================================================================================>>                  ]
Ratio    :   321/  401; Percent :  80.04%; Used Time :      00:08:46; Left Time :      00:02:13

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

Run the sample 21 now @ E1/eV: -1.8 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.059    1.161   -1.220    1.019    1.161   -0.143    3.31e+05   2.83e+04   1.17e+01    TST     TST
(2):N2+2#<->2N#        -1.268    2.332   -3.600    0.236    2.332   -2.096    2.39e+11   4.83e-05   4.94e+15    TST     TST
(3):N#+H#<->NH#+#       1.473    1.383    0.090    1.473    1.383    0.090    1.30e+02   6.13e+02   2.12e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.815    1.455    0.360    1.815    1.455    0.360    3.60e-01   1.79e+02   2.01e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.287   -0.413    2.700    2.287    1.163    1.124    1.05e-04   2.74e+04   3.83e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   1.1005006352e-08
Q_N      =   1.3201651679e-01
Q_NH     =   8.1960278900e-01
Q_NH2    =   4.8380682836e-02
Q_v      =   3.7553328050e-10
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.5005510022902420e-12     3.4226045221258541e-12     7.7946480164388113e-14     9.7773308255946234e-01    (1):H2+2#<->2H#         1.019   -0.143    3.526   3.31e+05   2.83e+04   1.17e+01 
2    :    8.4115533875533006e-07     8.4115531277316996e-07     2.5982160054796035e-14     9.9999996911134148e-01    (2):N2+2#<->2N#         0.236   -2.096    3.526   2.39e+11   4.83e-05   4.94e+15 
3    :    1.8857298675294512e-07     1.8857293478862503e-07     5.1964320109592071e-14     9.9999972443391283e-01    (3):N#+H#<->NH#+#       1.473    0.090    3.526   1.30e+02   6.13e+02   2.12e-01 
4    :    3.2499352590792078e-09     3.2498832947590980e-09     5.1964320109592071e-14     9.9998401065991560e-01    (4):NH#+H#<->NH2#+#     1.815    0.360    3.526   3.60e-01   1.79e+02   2.01e-03 
5    :    5.5829692817879399e-14     3.8653727082873240e-15     5.1964320109592071e-14     6.9235070321745390e-02    (5):NH2#+H#<->NH3+2#    2.287    1.124    3.526   1.05e-04   2.74e+04   3.83e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.7946480164388113e-14	   -2.5982160054796035e-14	    5.1964320109592071e-14	
Eapp : 	                     3.526	                     3.526	                     3.526	

Elapsed time: 00:00:01.734. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.53e-02	1.53e-02	1.53e-02	1.53e-02	1.53e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-1.45e-08	-1.45e-08	-1.45e-08	-1.45e-08	-1.45e-08	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.87e-07	-1.87e-07	-1.87e-07	-1.87e-07	-1.87e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.54e-05	1.54e-05	1.54e-05	1.54e-05	1.54e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.85e-01	9.85e-01	9.85e-01	9.85e-01	9.85e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		(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#+# 
   0.98	   0.98	   0.98	   0.98	   0.98		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e-02	 1.53e-02	 1.53e-02		(1):H2+2#<->2H#     
  -1.45e-08	-1.45e-08	-1.45e-08		(2):N2+2#<->2N#     
  -1.87e-07	-1.87e-07	-1.87e-07		(3):N#+H#<->NH#+#   
   1.54e-05	 1.54e-05	 1.54e-05		(4):NH#+H#<->NH2#+# 
   9.85e-01	 9.85e-01	 9.85e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		(1):H2+2#<->2H#     
   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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.20e-08	-2.20e-08	-2.20e-08	-2.20e-08	-2.20e-08	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.64e-01	-2.64e-01	-2.64e-01	-2.64e-01	-2.64e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-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_NH2)
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
-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_v)
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
-7.51e-10	-7.51e-10	-7.51e-10	-7.51e-10	-7.51e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		Q_N  
  -1.64	  -1.64	  -1.64	  -1.64	  -1.64		Q_NH 
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.20e-08	-2.20e-08	-2.20e-08		Q_H  
  -2.64e-01	-2.64e-01	-2.64e-01		Q_N  
  -1.64e+00	-1.64e+00	-1.64e+00		Q_NH 
  -9.68e-02	-9.68e-02	-9.68e-02		Q_NH2
  -7.51e-10	-7.51e-10	-7.51e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.26	  -0.26	  -0.26		Q_N  
  -1.64	  -1.64	  -1.64		Q_NH 
  -0.10	  -0.10	  -0.10		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.86e-01	-6.86e-01	-6.86e-01	-6.86e-01	-6.86e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.053. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.32e-02	7.32e-02	7.32e-02	7.32e-02	7.32e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.69	  -0.69	  -0.69	  -0.69	  -0.69		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.86e-01	-6.86e-01	-6.86e-01		P_H2 
   4.71e-01	 4.71e-01	 4.71e-01		P_N2 
   7.32e-02	 7.32e-02	 7.32e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.69	  -0.69	  -0.69		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.39	  -1.39	  -1.39	  -1.39	  -1.39		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.39e+00	-1.39e+00	-1.39e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.39	  -1.39	  -1.39		E1

    
Progress : [=============================================>>                                                     ]
Ratio    :   182/  401; Percent :  45.38%; Used Time :      00:05:13; Left Time :      00:06:24

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

Run the sample 22 now @ E1/eV: -1.79 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.057    1.160   -1.217    1.020    1.160   -0.140    3.22e+05   2.89e+04   1.11e+01    TST     TST
(2):N2+2#<->2N#        -1.252    2.328   -3.580    0.252    2.328   -2.076    1.82e+11   5.21e-05   3.50e+15    TST     TST
(3):N#+H#<->NH#+#       1.473    1.385    0.088    1.473    1.385    0.088    1.31e+02   6.01e+02   2.17e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.813    1.457    0.355    1.813    1.457    0.355    3.73e-01   1.71e+02   2.18e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.284   -0.407    2.692    2.284    1.169    1.116    1.10e-04   2.48e+04   4.43e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   1.2710303147e-08
Q_N      =   1.3158433990e-01
Q_NH     =   8.1755433551e-01
Q_NH2    =   5.0861311439e-02
Q_v      =   4.4474343412e-10
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.7744927612877880e-12     4.6754357867944102e-12     9.9056974493378461e-14     9.7925287995061061e-01    (1):H2+2#<->2H#         1.020   -0.140    3.512   3.22e+05   2.89e+04   1.11e+01 
2    :    9.0152455149102032e-07     9.0152451847202877e-07     3.3018991497792820e-14     9.9999996337427366e-01    (2):N2+2#<->2N#         0.252   -2.076    3.512   1.82e+11   5.21e-05   3.50e+15 
3    :    2.1854533933770199e-07     2.1854527329971900e-07     6.6037982995585641e-14     9.9999969782936948e-01    (3):N#+H#<->NH#+#       1.473    0.088    3.512   1.31e+02   6.01e+02   2.17e-01 
4    :    3.8711838823143982e-09     3.8711178443314023e-09     6.6037982995585641e-14     9.9998294114022912e-01    (4):NH#+H#<->NH2#+#     1.813    0.355    3.512   3.73e-01   1.71e+02   2.18e-03 
5    :    7.0937953300881250e-14     4.8999703052956128e-15     6.6037982995585641e-14     6.9074029871041415e-02    (5):NH2#+H#<->NH3+2#    2.284    1.116    3.512   1.10e-04   2.48e+04   4.43e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.9056974493378461e-14	   -3.3018991497792820e-14	    6.6037982995585641e-14	
Eapp : 	                     3.512	                     3.512	                     3.512	

Elapsed time: 00:00:01.835. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.42e-02	1.42e-02	1.42e-02	1.42e-02	1.42e-02	
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
-1.72e-08	-1.72e-08	-1.72e-08	-1.72e-08	-1.72e-08	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-2.05e-07	-2.05e-07	-2.05e-07	-2.05e-07	-2.05e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.63e-05	1.63e-05	1.63e-05	1.63e-05	1.63e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.86e-01	9.86e-01	9.86e-01	9.86e-01	9.86e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		(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#+# 
   0.99	   0.99	   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.42e-02	 1.42e-02	 1.42e-02		(1):H2+2#<->2H#     
  -1.72e-08	-1.72e-08	-1.72e-08		(2):N2+2#<->2N#     
  -2.05e-07	-2.05e-07	-2.05e-07		(3):N#+H#<->NH#+#   
   1.63e-05	 1.63e-05	 1.63e-05		(4):NH#+H#<->NH2#+# 
   9.86e-01	 9.86e-01	 9.86e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		(1):H2+2#<->2H#     
   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: 00:00:00.065. 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 intermediate of species (Q_N)
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
-2.63e-01	-2.63e-01	-2.63e-01	-2.63e-01	-2.63e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-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_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
-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_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
-8.89e-10	-8.89e-10	-8.89e-10	-8.89e-10	-8.89e-10	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		Q_N  
  -1.64	  -1.64	  -1.64	  -1.64	  -1.64		Q_NH 
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.54e-08	-2.54e-08	-2.54e-08		Q_H  
  -2.63e-01	-2.63e-01	-2.63e-01		Q_N  
  -1.64e+00	-1.64e+00	-1.64e+00		Q_NH 
  -1.02e-01	-1.02e-01	-1.02e-01		Q_NH2
  -8.89e-10	-8.89e-10	-8.89e-10		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.26	  -0.26	  -0.26		Q_N  
  -1.64	  -1.64	  -1.64		Q_NH 
  -0.10	  -0.10	  -0.10		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.83e-01	-6.83e-01	-6.83e-01	-6.83e-01	-6.83e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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: 00:00:00.050. 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-02	7.31e-02	7.31e-02	7.31e-02	7.31e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.68	  -0.68	  -0.68	  -0.68	  -0.68		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.83e-01	-6.83e-01	-6.83e-01		P_H2 
   4.71e-01	 4.71e-01	 4.71e-01		P_N2 
   7.31e-02	 7.31e-02	 7.31e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.68	  -0.68	  -0.68		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.39	  -1.39	  -1.39	  -1.39	  -1.39		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.39e+00	-1.39e+00	-1.39e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.39	  -1.39	  -1.39		E1

    
Progress : [===========================>>                                                                       ]
Ratio    :   111/  401; Percent :  27.68%; Used Time :      00:03:25; Left Time :      00:09:06

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

Run the sample 23 now @ E1/eV: -1.78 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.056    1.158   -1.214    1.022    1.158   -0.137    3.13e+05   2.96e+04   1.06e+01    TST     TST
(2):N2+2#<->2N#        -1.237    2.323   -3.560    0.267    2.323   -2.056    1.39e+11   5.62e-05   2.48e+15    TST     TST
(3):N#+H#<->NH#+#       1.473    1.386    0.087    1.473    1.386    0.087    1.32e+02   5.90e+02   2.23e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.811    1.460    0.351    1.811    1.460    0.351    3.85e-01   1.64e+02   2.35e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.282   -0.401    2.683    2.282    1.175    1.107    1.15e-04   2.24e+04   5.13e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   1.4677824228e-08
Q_N      =   1.3114238286e-01
Q_NH     =   8.1539864517e-01
Q_NH2    =   5.3458956768e-02
Q_v      =   5.2666394462e-10
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.5109434817155996e-12     6.3851014006371564e-12     1.2584208107844331e-13     9.8067222032692491e-01    (1):H2+2#<->2H#         1.022   -0.137    3.497   3.13e+05   2.96e+04   1.06e+01 
2    :    9.6606148481008833e-07     9.6606144286272788e-07     4.1947360359481102e-14     9.9999995657899521e-01    (2):N2+2#<->2N#         0.267   -2.056    3.497   1.39e+11   5.62e-05   2.48e+15 
3    :    2.5322507548451203e-07     2.5322499158979130e-07     8.3894720718962205e-14     9.9999966869505097e-01    (3):N#+H#<->NH#+#       1.473    0.087    3.497   1.32e+02   5.90e+02   2.23e-01 
4    :    4.6099181652802535e-09     4.6098342705595341e-09     8.3894720718962205e-14     9.9998180125596359e-01    (4):NH#+H#<->NH2#+#     1.811    0.351    3.497   3.85e-01   1.64e+02   2.35e-03 
5    :    9.0105146512741461e-14     6.2104257937792648e-15     8.3894720718962205e-14     6.8924207263800066e-02    (5):NH2#+H#<->NH3+2#    2.282    1.107    3.497   1.15e-04   2.24e+04   5.13e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2584208107844331e-13	   -4.1947360359481102e-14	    8.3894720718962205e-14	
Eapp : 	                     3.497	                     3.497	                     3.497	

Elapsed time: 00:00:01.716. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.32e-02	1.32e-02	1.32e-02	1.32e-02	1.32e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-2.04e-08	-2.04e-08	-2.04e-08	-2.04e-08	-2.04e-08	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-2.25e-07	-2.25e-07	-2.25e-07	-2.25e-07	-2.25e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.73e-05	1.73e-05	1.73e-05	1.73e-05	1.73e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.87e-01	9.87e-01	9.87e-01	9.87e-01	9.87e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		(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#+# 
   0.99	   0.99	   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.32e-02	 1.32e-02	 1.32e-02		(1):H2+2#<->2H#     
  -2.04e-08	-2.04e-08	-2.04e-08		(2):N2+2#<->2N#     
  -2.25e-07	-2.25e-07	-2.25e-07		(3):N#+H#<->NH#+#   
   1.73e-05	 1.73e-05	 1.73e-05		(4):NH#+H#<->NH2#+# 
   9.87e-01	 9.87e-01	 9.87e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		(1):H2+2#<->2H#     
   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: 00:00:00.048. 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-08	-2.94e-08	-2.94e-08	-2.94e-08	-2.94e-08	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.62e-01	-2.62e-01	-2.62e-01	-2.62e-01	-2.62e-01	
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
-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_NH2)
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
-1.07e-01	-1.07e-01	-1.07e-01	-1.07e-01	-1.07e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.05e-09	-1.05e-09	-1.05e-09	-1.05e-09	-1.05e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		Q_N  
  -1.63	  -1.63	  -1.63	  -1.63	  -1.63		Q_NH 
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.94e-08	-2.94e-08	-2.94e-08		Q_H  
  -2.62e-01	-2.62e-01	-2.62e-01		Q_N  
  -1.63e+00	-1.63e+00	-1.63e+00		Q_NH 
  -1.07e-01	-1.07e-01	-1.07e-01		Q_NH2
  -1.05e-09	-1.05e-09	-1.05e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.26	  -0.26	  -0.26		Q_N  
  -1.63	  -1.63	  -1.63		Q_NH 
  -0.11	  -0.11	  -0.11		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
-6.81e-01	-6.81e-01	-6.81e-01	-6.81e-01	-6.81e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.047. 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-02	7.31e-02	7.31e-02	7.31e-02	7.31e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.68	  -0.68	  -0.68	  -0.68	  -0.68		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.81e-01	-6.81e-01	-6.81e-01		P_H2 
   4.70e-01	 4.70e-01	 4.70e-01		P_N2 
   7.31e-02	 7.31e-02	 7.31e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.68	  -0.68	  -0.68		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.39	  -1.39	  -1.39	  -1.39	  -1.39		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.39e+00	-1.39e+00	-1.39e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.39	  -1.39	  -1.39		E1

    
Progress : [======>>                                                                                            ]
Ratio    :    28/  401; Percent :   6.98%; Used Time :      00:01:19; Left Time :      00:17:55

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

Run the sample 24 now @ E1/eV: -1.77 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.054    1.157   -1.211    1.023    1.157   -0.134    3.04e+05   3.04e+04   1.00e+01    TST     TST
(2):N2+2#<->2N#        -1.221    2.319   -3.540    0.283    2.319   -2.036    1.06e+11   6.06e-05   1.76e+15    TST     TST
(3):N#+H#<->NH#+#       1.472    1.387    0.086    1.472    1.387    0.086    1.32e+02   5.78e+02   2.29e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.809    1.462    0.346    1.809    1.462    0.346    3.98e-01   1.57e+02   2.54e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.279   -0.395    2.675    2.279    1.181    1.099    1.20e-04   2.02e+04   5.94e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.451. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.6947480623e-08
Q_N      =   1.3068956693e-01
Q_NH     =   8.1313196378e-01
Q_NH2    =   5.6178451719e-02
Q_v      =   6.2361508810e-10
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.8772526465488812e-12     8.7174382529196465e-12     1.5981439362923503e-13     9.8199731380954169e-01    (1):H2+2#<->2H#         1.023   -0.134    3.482   3.04e+05   3.04e+04   1.00e+01 
2    :    1.0350228688883743e-06     1.0350228156169097e-06     5.3271464543078338e-14     9.9999994853112317e-01    (2):N2+2#<->2N#         0.283   -2.036    3.482   1.06e+11   6.06e-05   1.76e+15 
3    :    2.9333814609134155e-07     2.9333803954841242e-07     1.0654292908615668e-13     9.9999963679142823e-01    (3):N#+H#<->NH#+#       1.472    0.086    3.482   1.32e+02   5.78e+02   2.29e-01 
4    :    5.4880493600461343e-09     5.4879428171170478e-09     1.0654292908615668e-13     9.9998058637557785e-01    (4):NH#+H#<->NH2#+#     1.809    0.346    3.482   3.98e-01   1.57e+02   2.54e-03 
5    :    1.1441279393310786e-13     7.8698648469511752e-15     1.0654292908615668e-13     6.8784832328737111e-02    (5):NH2#+H#<->NH3+2#    2.279    1.099    3.482   1.20e-04   2.02e+04   5.94e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5981439362923503e-13	   -5.3271464543078338e-14	    1.0654292908615668e-13	
Eapp : 	                     3.482	                     3.482	                     3.482	

Elapsed time: 00:00:01.900. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.22e-02	1.22e-02	1.22e-02	1.22e-02	1.22e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-2.42e-08	-2.42e-08	-2.42e-08	-2.42e-08	-2.42e-08	
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
-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 ((4):NH#+H#<->NH2#+#)
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
1.84e-05	1.84e-05	1.84e-05	1.84e-05	1.84e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.88e-01	9.88e-01	9.88e-01	9.88e-01	9.88e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		(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#+# 
   0.99	   0.99	   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.22e-02	 1.22e-02	 1.22e-02		(1):H2+2#<->2H#     
  -2.42e-08	-2.42e-08	-2.42e-08		(2):N2+2#<->2N#     
  -2.46e-07	-2.46e-07	-2.46e-07		(3):N#+H#<->NH#+#   
   1.84e-05	 1.84e-05	 1.84e-05		(4):NH#+H#<->NH2#+# 
   9.88e-01	 9.88e-01	 9.88e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		(1):H2+2#<->2H#     
   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: 00:00:00.050. 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-08	-3.39e-08	-3.39e-08	-3.39e-08	-3.39e-08	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.61e-01	-2.61e-01	-2.61e-01	-2.61e-01	-2.61e-01	
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
-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_NH2)
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
-1.12e-01	-1.12e-01	-1.12e-01	-1.12e-01	-1.12e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.25e-09	-1.25e-09	-1.25e-09	-1.25e-09	-1.25e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		Q_N  
  -1.63	  -1.63	  -1.63	  -1.63	  -1.63		Q_NH 
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.39e-08	-3.39e-08	-3.39e-08		Q_H  
  -2.61e-01	-2.61e-01	-2.61e-01		Q_N  
  -1.63e+00	-1.63e+00	-1.63e+00		Q_NH 
  -1.12e-01	-1.12e-01	-1.12e-01		Q_NH2
  -1.25e-09	-1.25e-09	-1.25e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.26	  -0.26	  -0.26		Q_N  
  -1.63	  -1.63	  -1.63		Q_NH 
  -0.11	  -0.11	  -0.11		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.78e-01	-6.78e-01	-6.78e-01	-6.78e-01	-6.78e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.049. 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-02	7.30e-02	7.30e-02	7.30e-02	7.30e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.68	  -0.68	  -0.68	  -0.68	  -0.68		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.78e-01	-6.78e-01	-6.78e-01		P_H2 
   4.70e-01	 4.70e-01	 4.70e-01		P_N2 
   7.30e-02	 7.30e-02	 7.30e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.68	  -0.68	  -0.68		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.38	  -1.38	  -1.38	  -1.38	  -1.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.38e+00	-1.38e+00	-1.38e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.38	  -1.38	  -1.38		E1

    
Progress : [====================================================================>>                              ]
Ratio    :   273/  401; Percent :  68.07%; Used Time :      00:07:32; Left Time :      00:03:36

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

Run the sample 25 now @ E1/eV: -1.76 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.052    1.156   -1.208    1.025    1.156   -0.131    2.96e+05   3.11e+04   9.52e+00    TST     TST
(2):N2+2#<->2N#        -1.206    2.314   -3.520    0.299    2.314   -2.016    8.13e+10   6.54e-05   1.24e+15    TST     TST
(3):N#+H#<->NH#+#       1.472    1.388    0.084    1.472    1.388    0.084    1.33e+02   5.68e+02   2.35e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.807    1.465    0.342    1.807    1.465    0.342    4.12e-01   1.50e+02   2.75e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.276   -0.390    2.666    2.276    1.186    1.090    1.26e-04   1.83e+04   6.88e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   1.9565173479e-08
Q_N      =   1.3022482128e-01
Q_NH     =   8.1075040251e-01
Q_NH2    =   5.9024755906e-02
Q_v      =   7.3833701954e-10
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2101055178390930e-11     1.1898169409384752e-11     2.0288576900617781e-13     9.8323404314621465e-01    (1):H2+2#<->2H#         1.025   -0.131    3.467   2.96e+05   3.11e+04   9.52e+00 
2    :    1.1086772348602696e-06     1.1086771672316800e-06     6.7628589668725928e-14     9.9999993900065087e-01    (2):N2+2#<->2N#         0.299   -2.016    3.467   8.13e+10   6.54e-05   1.24e+15 
3    :    3.3971949750750895e-07     3.3971936225032962e-07     1.3525717933745186e-13     9.9999960185629522e-01    (3):N#+H#<->NH#+#       1.472    0.084    3.467   1.33e+02   5.68e+02   2.35e-01 
4    :    6.5315008415124866e-09     6.5313655843331485e-09     1.3525717933745186e-13     9.9997929156213561e-01    (4):NH#+H#<->NH2#+#     1.807    0.342    3.467   4.12e-01   1.50e+02   2.75e-03 
5    :    1.4522782259490720e-13     9.9706432574553272e-15     1.3525717933745186e-13     6.8655186584095876e-02    (5):NH2#+H#<->NH3+2#    2.276    1.090    3.467   1.26e-04   1.83e+04   6.88e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0288576900617781e-13	   -6.7628589668725928e-14	    1.3525717933745186e-13	
Eapp : 	                     3.467	                     3.467	                     3.467	

Elapsed time: 00:00:01.695. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.13e-02	1.13e-02	1.13e-02	1.13e-02	1.13e-02	
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
-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 ((3):N#+H#<->NH#+#)
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
-2.70e-07	-2.70e-07	-2.70e-07	-2.70e-07	-2.70e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.95e-05	1.95e-05	1.95e-05	1.95e-05	1.95e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.89e-01	9.89e-01	9.89e-01	9.89e-01	9.89e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		(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#+# 
   0.99	   0.99	   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.13e-02	 1.13e-02	 1.13e-02		(1):H2+2#<->2H#     
  -2.86e-08	-2.86e-08	-2.86e-08		(2):N2+2#<->2N#     
  -2.70e-07	-2.70e-07	-2.70e-07		(3):N#+H#<->NH#+#   
   1.95e-05	 1.95e-05	 1.95e-05		(4):NH#+H#<->NH2#+# 
   9.89e-01	 9.89e-01	 9.89e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		(1):H2+2#<->2H#     
   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: 00:00:00.047. 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-08	-3.91e-08	-3.91e-08	-3.91e-08	-3.91e-08	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.60e-01	-2.60e-01	-2.60e-01	-2.60e-01	-2.60e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.62e+00	-1.62e+00	-1.62e+00	-1.62e+00	-1.62e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.18e-01	-1.18e-01	-1.18e-01	-1.18e-01	-1.18e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-1.48e-09	-1.48e-09	-1.48e-09	-1.48e-09	-1.48e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		Q_N  
  -1.62	  -1.62	  -1.62	  -1.62	  -1.62		Q_NH 
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.91e-08	-3.91e-08	-3.91e-08		Q_H  
  -2.60e-01	-2.60e-01	-2.60e-01		Q_N  
  -1.62e+00	-1.62e+00	-1.62e+00		Q_NH 
  -1.18e-01	-1.18e-01	-1.18e-01		Q_NH2
  -1.48e-09	-1.48e-09	-1.48e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.26	  -0.26	  -0.26		Q_N  
  -1.62	  -1.62	  -1.62		Q_NH 
  -0.12	  -0.12	  -0.12		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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 pressure of species (P_N2)
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
4.69e-01	4.69e-01	4.69e-01	4.69e-01	4.69e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.29e-02	7.29e-02	7.29e-02	7.29e-02	7.29e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.67	  -0.67	  -0.67	  -0.67	  -0.67		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.75e-01	-6.75e-01	-6.75e-01		P_H2 
   4.69e-01	 4.69e-01	 4.69e-01		P_N2 
   7.29e-02	 7.29e-02	 7.29e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.67	  -0.67	  -0.67		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.38	  -1.38	  -1.38	  -1.38	  -1.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.38e+00	-1.38e+00	-1.38e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.38	  -1.38	  -1.38		E1

    
Progress : [==============================>>                                                                    ]
Ratio    :   121/  401; Percent :  30.17%; Used Time :      00:03:39; Left Time :      00:08:38

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

Run the sample 26 now @ E1/eV: -1.75 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.051    1.154   -1.205    1.027    1.154   -0.128    2.88e+05   3.18e+04   9.04e+00    TST     TST
(2):N2+2#<->2N#        -1.190    2.310   -3.500    0.314    2.310   -1.996    6.22e+10   7.05e-05   8.81e+14    TST     TST
(3):N#+H#<->NH#+#       1.471    1.389    0.083    1.471    1.389    0.083    1.34e+02   5.57e+02   2.41e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.805    1.468    0.338    1.805    1.468    0.338    4.26e-01   1.43e+02   2.97e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.274   -0.384    2.658    2.274    1.192    1.082    1.32e-04   1.65e+04   7.96e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.452. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.2583675871e-08
Q_N      =   1.2974708233e-01
Q_NH     =   8.0824994332e-01
Q_NH2    =   6.2002950898e-02
Q_v      =   8.7406484564e-10
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.6491868433722937e-11     1.6234396944482294e-11     2.5747148924064419e-13     9.8438797336545802e-01    (1):H2+2#<->2H#         1.027   -0.128    3.451   2.88e+05   3.18e+04   9.04e+00 
2    :    1.1873049362823099e-06     1.1873048504584802e-06     8.5823829746881394e-14     9.9999992771542745e-01    (2):N2+2#<->2N#         0.314   -1.996    3.451   6.22e+10   7.05e-05   8.81e+14 
3    :    3.9332880653191318e-07     3.9332863488425370e-07     1.7164765949376279e-13     9.9999956360262299e-01    (3):N#+H#<->NH#+#       1.471    0.083    3.451   1.34e+02   5.57e+02   2.41e-01 
4    :    7.7709248252323387e-09     7.7707531775728453e-09     1.7164765949376279e-13     9.9997791155321225e-01    (4):NH#+H#<->NH2#+#     1.805    0.338    3.451   4.26e-01   1.43e+02   2.97e-03 
5    :    1.8427701069982471e-13     1.2629351206061898e-14     1.7164765949376279e-13     6.8534599937885313e-02    (5):NH2#+H#<->NH3+2#    2.274    1.082    3.451   1.32e-04   1.65e+04   7.96e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.5747148924064419e-13	   -8.5823829746881394e-14	    1.7164765949376279e-13	
Eapp : 	                     3.451	                     3.451	                     3.451	

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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.05e-02	1.05e-02	1.05e-02	1.05e-02	1.05e-02	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-3.39e-08	-3.39e-08	-3.39e-08	-3.39e-08	-3.39e-08	
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
-2.96e-07	-2.96e-07	-2.96e-07	-2.96e-07	-2.96e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.07e-05	2.07e-05	2.07e-05	2.07e-05	2.07e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.89e-01	9.89e-01	9.89e-01	9.89e-01	9.89e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		(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#+# 
   0.99	   0.99	   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.05e-02	 1.05e-02	 1.05e-02		(1):H2+2#<->2H#     
  -3.39e-08	-3.39e-08	-3.39e-08		(2):N2+2#<->2N#     
  -2.96e-07	-2.96e-07	-2.96e-07		(3):N#+H#<->NH#+#   
   2.07e-05	 2.07e-05	 2.07e-05		(4):NH#+H#<->NH2#+# 
   9.89e-01	 9.89e-01	 9.89e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		(1):H2+2#<->2H#     
   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: 00:00:00.050. 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 intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-01	-2.59e-01	-2.59e-01	-2.59e-01	-2.59e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.62e+00	-1.62e+00	-1.62e+00	-1.62e+00	-1.62e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.24e-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: 00:00:00.050. 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-09	-1.75e-09	-1.75e-09	-1.75e-09	-1.75e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		Q_N  
  -1.62	  -1.62	  -1.62	  -1.62	  -1.62		Q_NH 
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.52e-08	-4.52e-08	-4.52e-08		Q_H  
  -2.59e-01	-2.59e-01	-2.59e-01		Q_N  
  -1.62e+00	-1.62e+00	-1.62e+00		Q_NH 
  -1.24e-01	-1.24e-01	-1.24e-01		Q_NH2
  -1.75e-09	-1.75e-09	-1.75e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.26	  -0.26	  -0.26		Q_N  
  -1.62	  -1.62	  -1.62		Q_NH 
  -0.12	  -0.12	  -0.12		Q_NH2

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
-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: 00:00:00.062. 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-01	4.69e-01	4.69e-01	4.69e-01	4.69e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.28e-02	7.28e-02	7.28e-02	7.28e-02	7.28e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.67	  -0.67	  -0.67	  -0.67	  -0.67		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.72e-01	-6.72e-01	-6.72e-01		P_H2 
   4.69e-01	 4.69e-01	 4.69e-01		P_N2 
   7.28e-02	 7.28e-02	 7.28e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.67	  -0.67	  -0.67		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

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
-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.38	  -1.38	  -1.38	  -1.38	  -1.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.38e+00	-1.38e+00	-1.38e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.38	  -1.38	  -1.38		E1

    
Progress : [==========================================>>                                                        ]
Ratio    :   171/  401; Percent :  42.64%; Used Time :      00:04:56; Left Time :      00:06:47

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

Run the sample 27 now @ E1/eV: -1.74 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.049    1.153   -1.202    1.028    1.153   -0.125    2.80e+05   3.26e+04   8.59e+00    TST     TST
(2):N2+2#<->2N#        -1.174    2.306   -3.480    0.330    2.306   -1.976    4.75e+10   7.61e-05   6.24e+14    TST     TST
(3):N#+H#<->NH#+#       1.471    1.390    0.081    1.471    1.390    0.081    1.35e+02   5.46e+02   2.47e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.803    1.470    0.333    1.803    1.470    0.333    4.40e-01   1.37e+02   3.21e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.271   -0.378    2.649    2.271    1.198    1.073    1.38e-04   1.49e+04   9.22e-09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.453. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.6063640947e-08
Q_N      =   1.2925529331e-01
Q_NH     =   8.0562644521e-01
Q_NH2    =   6.5118234381e-02
Q_v      =   1.0346169045e-09
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2470373738918464e-11     2.2143752526814335e-11     3.2662121210413008e-13     9.8546436227990164e-01    (1):H2+2#<->2H#         1.028   -0.125    3.436   2.80e+05   3.26e+04   8.59e+00 
2    :    1.2711980879597471e-06     1.2711979790860098e-06     1.0887373736804337e-13     9.9999991435344471e-01    (2):N2+2#<->2N#         0.330   -1.976    3.436   4.75e+10   7.61e-05   6.24e+14 
3    :    4.5526835622245938e-07     4.5526813847498468e-07     2.1774747473608674e-13     9.9999952171621032e-01    (3):N#+H#<->NH#+#       1.471    0.081    3.436   1.35e+02   5.46e+02   2.47e-01 
4    :    9.2425428437820845e-09     9.2423250963073487e-09     2.1774747473608674e-13     9.9997644073947867e-01    (4):NH#+H#<->NH2#+#     1.803    0.333    3.436   4.40e-01   1.37e+02   3.21e-03 
5    :    2.3374057712121143e-13     1.5993102385124683e-14     2.1774747473608674e-13     6.8422447578843359e-02    (5):NH2#+H#<->NH3+2#    2.271    1.073    3.436   1.38e-04   1.49e+04   9.22e-09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.2662121210413008e-13	   -1.0887373736804337e-13	    2.1774747473608674e-13	
Eapp : 	                     3.436	                     3.436	                     3.436	

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: 00:00:00.054. 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-03	9.72e-03	9.72e-03	9.72e-03	9.72e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-4.01e-08	-4.01e-08	-4.01e-08	-4.01e-08	-4.01e-08	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-3.25e-07	-3.25e-07	-3.25e-07	-3.25e-07	-3.25e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
2.20e-05	2.20e-05	2.20e-05	2.20e-05	2.20e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.90e-01	9.90e-01	9.90e-01	9.90e-01	9.90e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		(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#+# 
   0.99	   0.99	   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.72e-03	 9.72e-03	 9.72e-03		(1):H2+2#<->2H#     
  -4.01e-08	-4.01e-08	-4.01e-08		(2):N2+2#<->2N#     
  -3.25e-07	-3.25e-07	-3.25e-07		(3):N#+H#<->NH#+#   
   2.20e-05	 2.20e-05	 2.20e-05		(4):NH#+H#<->NH2#+# 
   9.90e-01	 9.90e-01	 9.90e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.21e-08	-5.21e-08	-5.21e-08	-5.21e-08	-5.21e-08	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.59e-01	-2.59e-01	-2.59e-01	-2.59e-01	-2.59e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-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_NH2)
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
-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_v)
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
-2.07e-09	-2.07e-09	-2.07e-09	-2.07e-09	-2.07e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		Q_N  
  -1.61	  -1.61	  -1.61	  -1.61	  -1.61		Q_NH 
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.21e-08	-5.21e-08	-5.21e-08		Q_H  
  -2.59e-01	-2.59e-01	-2.59e-01		Q_N  
  -1.61e+00	-1.61e+00	-1.61e+00		Q_NH 
  -1.30e-01	-1.30e-01	-1.30e-01		Q_NH2
  -2.07e-09	-2.07e-09	-2.07e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.26	  -0.26	  -0.26		Q_N  
  -1.61	  -1.61	  -1.61		Q_NH 
  -0.13	  -0.13	  -0.13		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.68e-01	-6.68e-01	-6.68e-01	-6.68e-01	-6.68e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.68e-01	4.68e-01	4.68e-01	4.68e-01	4.68e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.052. 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-02	7.27e-02	7.27e-02	7.27e-02	7.27e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.67	  -0.67	  -0.67	  -0.67	  -0.67		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.68e-01	-6.68e-01	-6.68e-01		P_H2 
   4.68e-01	 4.68e-01	 4.68e-01		P_N2 
   7.27e-02	 7.27e-02	 7.27e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.67	  -0.67	  -0.67		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.38	  -1.38	  -1.38	  -1.38	  -1.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.38e+00	-1.38e+00	-1.38e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.38	  -1.38	  -1.38		E1

    
Progress : [===========================>>                                                                       ]
Ratio    :   112/  401; Percent :  27.93%; Used Time :      00:03:26; Left Time :      00:09:02

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

Run the sample 28 now @ E1/eV: -1.73 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.047    1.152   -1.199    1.030    1.152   -0.122    2.72e+05   3.34e+04   8.15e+00    TST     TST
(2):N2+2#<->2N#        -1.159    2.301   -3.460    0.345    2.301   -1.956    3.63e+10   8.21e-05   4.42e+14    TST     TST
(3):N#+H#<->NH#+#       1.471    1.391    0.080    1.471    1.391    0.080    1.36e+02   5.36e+02   2.54e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.801    1.473    0.329    1.801    1.473    0.329    4.55e-01   1.31e+02   3.47e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.269   -0.372    2.640    2.269    1.204    1.065    1.44e-04   1.35e+04   1.07e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   3.0074753835e-08
Q_N      =   1.2874840401e-01
Q_NH     =   8.0287565154e-01
Q_NH2    =   6.8375913159e-02
Q_v      =   1.2244985259e-09
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.0608094286748702e-11     3.0193910807940491e-11     4.1418347880821216e-13     9.8646817162388556e-01    (1):H2+2#<->2H#         1.030   -0.122    3.421   2.72e+05   3.34e+04   8.15e+00 
2    :    1.3606604102540219e-06     1.3606602721928622e-06     1.3806115960273739e-13     9.9999989853371307e-01    (2):N2+2#<->2N#         0.345   -1.956    3.421   3.63e+10   8.21e-05   4.42e+14 
3    :    5.2680331720939718e-07     5.2680304108707795e-07     2.7612231920547477e-13     9.9999947585311222e-01    (3):N#+H#<->NH#+#       1.471    0.080    3.421   1.36e+02   5.36e+02   2.54e-01 
4    :    1.0989130349437857e-08     1.0988854227118651e-08     2.7612231920547477e-13     9.9997487314187516e-01    (4):NH#+H#<->NH2#+#     1.801    0.329    3.421   4.55e-01   1.31e+02   3.47e-03 
5    :    2.9636975146728213e-13     2.0247432261807325e-14     2.7612231920547477e-13     6.8318147049640968e-02    (5):NH2#+H#<->NH3+2#    2.269    1.065    3.421   1.44e-04   1.35e+04   1.07e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.1418347880821216e-13	   -1.3806115960273739e-13	    2.7612231920547477e-13	
Eapp : 	                     3.421	                     3.421	                     3.421	

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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-4.75e-08	-4.75e-08	-4.75e-08	-4.75e-08	-4.75e-08	
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
-3.56e-07	-3.56e-07	-3.56e-07	-3.56e-07	-3.56e-07	
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
2.33e-05	2.33e-05	2.33e-05	2.33e-05	2.33e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.91e-01	9.91e-01	9.91e-01	9.91e-01	9.91e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		(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#+# 
   0.99	   0.99	   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.00e-03	 9.00e-03	 9.00e-03		(1):H2+2#<->2H#     
  -4.75e-08	-4.75e-08	-4.75e-08		(2):N2+2#<->2N#     
  -3.56e-07	-3.56e-07	-3.56e-07		(3):N#+H#<->NH#+#   
   2.33e-05	 2.33e-05	 2.33e-05		(4):NH#+H#<->NH2#+# 
   9.91e-01	 9.91e-01	 9.91e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.01e-08	-6.01e-08	-6.01e-08	-6.01e-08	-6.01e-08	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-01	-2.57e-01	-2.57e-01	-2.57e-01	-2.57e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-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_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
-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: 00:00:00.048. 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-09	-2.45e-09	-2.45e-09	-2.45e-09	-2.45e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		Q_N  
  -1.61	  -1.61	  -1.61	  -1.61	  -1.61		Q_NH 
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.01e-08	-6.01e-08	-6.01e-08		Q_H  
  -2.57e-01	-2.57e-01	-2.57e-01		Q_N  
  -1.61e+00	-1.61e+00	-1.61e+00		Q_NH 
  -1.37e-01	-1.37e-01	-1.37e-01		Q_NH2
  -2.45e-09	-2.45e-09	-2.45e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.26	  -0.26	  -0.26		Q_N  
  -1.61	  -1.61	  -1.61		Q_NH 
  -0.14	  -0.14	  -0.14		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.65e-01	-6.65e-01	-6.65e-01	-6.65e-01	-6.65e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.68e-01	4.68e-01	4.68e-01	4.68e-01	4.68e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.27e-02	7.27e-02	7.27e-02	7.27e-02	7.27e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.66	  -0.66	  -0.66	  -0.66	  -0.66		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.65e-01	-6.65e-01	-6.65e-01		P_H2 
   4.68e-01	 4.68e-01	 4.68e-01		P_N2 
   7.27e-02	 7.27e-02	 7.27e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.66	  -0.66	  -0.66		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.041. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.38	  -1.38	  -1.38	  -1.38	  -1.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.38e+00	-1.38e+00	-1.38e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.38	  -1.38	  -1.38		E1

    
Progress : [===============================================================================================>>   ]
Ratio    :   384/  401; Percent :  95.76%; Used Time :      00:10:20; Left Time :      00:00:28

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

Run the sample 29 now @ E1/eV: -1.72 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.046    1.150   -1.196    1.031    1.150   -0.119    2.65e+05   3.42e+04   7.74e+00    TST     TST
(2):N2+2#<->2N#        -1.143    2.297   -3.440    0.361    2.297   -1.936    2.77e+10   8.86e-05   3.13e+14    TST     TST
(3):N#+H#<->NH#+#       1.470    1.392    0.078    1.470    1.392    0.078    1.37e+02   5.26e+02   2.61e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.799    1.475    0.324    1.799    1.475    0.324    4.71e-01   1.26e+02   3.75e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.266   -0.366    2.632    2.266    1.210    1.056    1.51e-04   1.22e+04   1.24e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.436. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.4697046994e-08
Q_N      =   1.2822537069e-01
Q_NH     =   7.9999319826e-01
Q_NH2    =   7.1781394899e-02
Q_v      =   1.4490239256e-09
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.1681128752521879e-11     4.1156116532454238e-11     5.2501222006764153e-13     9.8740407863748469e-01    (1):H2+2#<->2H#         1.031   -0.119    3.406   2.65e+05   3.42e+04   7.74e+00 
2    :    1.4560069661712489e-06     1.4560067911671756e-06     1.7500407335588050e-13     9.9999987980546978e-01    (2):N2+2#<->2N#         0.361   -1.936    3.406   2.77e+10   8.86e-05   3.13e+14 
3    :    6.0938472662655113e-07     6.0938437661840447e-07     3.5000814671176101e-13     9.9999942563682442e-01    (3):N#+H#<->NH#+#       1.470    0.078    3.406   1.37e+02   5.26e+02   2.61e-01 
4    :    1.3061168932764286e-08     1.3060818924617574e-08     3.5000814671176101e-13     9.9997320238728149e-01    (4):NH#+H#<->NH2#+#     1.799    0.324    3.406   4.71e-01   1.26e+02   3.75e-03 
5    :    3.7563435655946079e-13     2.5626209847699757e-14     3.5000814671176101e-13     6.8221155493915192e-02    (5):NH2#+H#<->NH3+2#    2.266    1.056    3.406   1.51e-04   1.22e+04   1.24e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.2501222006764153e-13	   -1.7500407335588050e-13	    3.5000814671176101e-13	
Eapp : 	                     3.406	                     3.406	                     3.406	

Elapsed time: 00:00:01.645. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
8.33e-03	8.33e-03	8.33e-03	8.33e-03	8.33e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-5.62e-08	-5.62e-08	-5.62e-08	-5.62e-08	-5.62e-08	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
-3.90e-07	-3.90e-07	-3.90e-07	-3.90e-07	-3.90e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
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 ((5):NH2#+H#<->NH3+2#)
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
9.92e-01	9.92e-01	9.92e-01	9.92e-01	9.92e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		(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#+# 
   0.99	   0.99	   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.33e-03	 8.33e-03	 8.33e-03		(1):H2+2#<->2H#     
  -5.62e-08	-5.62e-08	-5.62e-08		(2):N2+2#<->2N#     
  -3.90e-07	-3.90e-07	-3.90e-07		(3):N#+H#<->NH#+#   
   2.47e-05	 2.47e-05	 2.47e-05		(4):NH#+H#<->NH2#+# 
   9.92e-01	 9.92e-01	 9.92e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.94e-08	-6.94e-08	-6.94e-08	-6.94e-08	-6.94e-08	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.56e-01	-2.56e-01	-2.56e-01	-2.56e-01	-2.56e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-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_NH2)
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
-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_v)
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
-2.90e-09	-2.90e-09	-2.90e-09	-2.90e-09	-2.90e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		Q_N  
  -1.60	  -1.60	  -1.60	  -1.60	  -1.60		Q_NH 
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.94e-08	-6.94e-08	-6.94e-08		Q_H  
  -2.56e-01	-2.56e-01	-2.56e-01		Q_N  
  -1.60e+00	-1.60e+00	-1.60e+00		Q_NH 
  -1.44e-01	-1.44e-01	-1.44e-01		Q_NH2
  -2.90e-09	-2.90e-09	-2.90e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.26	  -0.26	  -0.26		Q_N  
  -1.60	  -1.60	  -1.60		Q_NH 
  -0.14	  -0.14	  -0.14		Q_NH2

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
-6.61e-01	-6.61e-01	-6.61e-01	-6.61e-01	-6.61e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.68e-01	4.68e-01	4.68e-01	4.68e-01	4.68e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.26e-02	7.26e-02	7.26e-02	7.26e-02	7.26e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.66	  -0.66	  -0.66	  -0.66	  -0.66		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.61e-01	-6.61e-01	-6.61e-01		P_H2 
   4.68e-01	 4.68e-01	 4.68e-01		P_N2 
   7.26e-02	 7.26e-02	 7.26e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.66	  -0.66	  -0.66		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.37e+00	-1.37e+00	-1.37e+00	-1.37e+00	-1.37e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.37	  -1.37	  -1.37	  -1.37	  -1.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.37e+00	-1.37e+00	-1.37e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.37	  -1.37	  -1.37		E1

    
Progress : [=================>>                                                                                 ]
Ratio    :    72/  401; Percent :  17.95%; Used Time :      00:02:26; Left Time :      00:11:21

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

Run the sample 30 now @ E1/eV: -1.71 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.044    1.149   -1.193    1.033    1.149   -0.116    2.57e+05   3.50e+04   7.35e+00    TST     TST
(2):N2+2#<->2N#        -1.128    2.292   -3.420    0.377    2.292   -1.916    2.12e+10   9.55e-05   2.22e+14    TST     TST
(3):N#+H#<->NH#+#       1.470    1.393    0.076    1.470    1.393    0.076    1.38e+02   5.16e+02   2.67e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.797    1.478    0.320    1.797    1.478    0.320    4.87e-01   1.20e+02   4.05e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.263   -0.360    2.623    2.263    1.216    1.048    1.58e-04   1.10e+04   1.43e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.423. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.0022401249e-08
Q_N      =   1.2768515634e-01
Q_NH     =   7.9697462339e-01
Q_NH2    =   7.5340178527e-02
Q_v      =   1.7144593291e-09
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.6742874706882477e-11     5.6077648930610676e-11     6.6522577627179672e-13     9.8827648793424439e-01    (1):H2+2#<->2H#         1.033   -0.116    3.390   2.57e+05   3.50e+04   7.35e+00 
2    :    1.5575637777610190e-06     1.5575635560190935e-06     2.2174192542393226e-13     9.9999985763541210e-01    (2):N2+2#<->2N#         0.377   -1.916    3.390   2.12e+10   9.55e-05   2.22e+14 
3    :    7.0467548598080519e-07     7.0467504249695433e-07     4.4348385084786452e-13     9.9999937065520272e-01    (3):N#+H#<->NH#+#       1.470    0.076    3.390   1.38e+02   5.16e+02   2.67e-01 
4    :    1.5518193195389612e-08     1.5517749711538764e-08     4.4348385084786452e-13     9.9997142168258479e-01    (4):NH#+H#<->NH2#+#     1.797    0.320    3.390   4.87e-01   1.20e+02   4.05e-03 
5    :    4.7590791750306344e-13     3.2424066655198941e-14     4.4348385084786452e-13     6.8130967068834744e-02    (5):NH2#+H#<->NH3+2#    2.263    1.048    3.390   1.58e-04   1.10e+04   1.43e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.6522577627179672e-13	   -2.2174192542393226e-13	    4.4348385084786452e-13	
Eapp : 	                     3.390	                     3.390	                     3.390	

Elapsed time: 00:00:01.679. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
7.71e-03	7.71e-03	7.71e-03	7.71e-03	7.71e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-6.66e-08	-6.66e-08	-6.66e-08	-6.66e-08	-6.66e-08	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-4.28e-07	-4.28e-07	-4.28e-07	-4.28e-07	-4.28e-07	
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
2.61e-05	2.61e-05	2.61e-05	2.61e-05	2.61e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.92e-01	9.92e-01	9.92e-01	9.92e-01	9.92e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		(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#+# 
   0.99	   0.99	   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.71e-03	 7.71e-03	 7.71e-03		(1):H2+2#<->2H#     
  -6.66e-08	-6.66e-08	-6.66e-08		(2):N2+2#<->2N#     
  -4.28e-07	-4.28e-07	-4.28e-07		(3):N#+H#<->NH#+#   
   2.61e-05	 2.61e-05	 2.61e-05		(4):NH#+H#<->NH2#+# 
   9.92e-01	 9.92e-01	 9.92e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.00e-08	-8.00e-08	-8.00e-08	-8.00e-08	-8.00e-08	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.55e-01	-2.55e-01	-2.55e-01	-2.55e-01	-2.55e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.59e+00	-1.59e+00	-1.59e+00	-1.59e+00	-1.59e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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_v)
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
-3.43e-09	-3.43e-09	-3.43e-09	-3.43e-09	-3.43e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		Q_N  
  -1.59	  -1.59	  -1.59	  -1.59	  -1.59		Q_NH 
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.00e-08	-8.00e-08	-8.00e-08		Q_H  
  -2.55e-01	-2.55e-01	-2.55e-01		Q_N  
  -1.59e+00	-1.59e+00	-1.59e+00		Q_NH 
  -1.51e-01	-1.51e-01	-1.51e-01		Q_NH2
  -3.43e-09	-3.43e-09	-3.43e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.26	  -0.26	  -0.26		Q_N  
  -1.59	  -1.59	  -1.59		Q_NH 
  -0.15	  -0.15	  -0.15		Q_NH2

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
-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: 00:00:00.045. 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-01	4.68e-01	4.68e-01	4.68e-01	4.68e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.25e-02	7.25e-02	7.25e-02	7.25e-02	7.25e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.66	  -0.66	  -0.66	  -0.66	  -0.66		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.57e-01	-6.57e-01	-6.57e-01		P_H2 
   4.68e-01	 4.68e-01	 4.68e-01		P_N2 
   7.25e-02	 7.25e-02	 7.25e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.66	  -0.66	  -0.66		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.37e+00	-1.37e+00	-1.37e+00	-1.37e+00	-1.37e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.37	  -1.37	  -1.37	  -1.37	  -1.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.37e+00	-1.37e+00	-1.37e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.37	  -1.37	  -1.37		E1

    
Progress : [=================================================================>>                                 ]
Ratio    :   263/  401; Percent :  65.58%; Used Time :      00:07:15; Left Time :      00:03:53

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

Run the sample 31 now @ E1/eV: -1.7 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.043    1.147   -1.190    1.035    1.147   -0.113    2.50e+05   3.59e+04   6.98e+00    TST     TST
(2):N2+2#<->2N#        -1.112    2.288   -3.400    0.392    2.288   -1.896    1.62e+10   1.03e-04   1.57e+14    TST     TST
(3):N#+H#<->NH#+#       1.470    1.395    0.075    1.470    1.395    0.075    1.39e+02   5.06e+02   2.74e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.795    1.480    0.315    1.795    1.480    0.315    5.03e-01   1.15e+02   4.38e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.261   -0.354    2.615    2.261    1.222    1.039    1.65e-04   9.97e+03   1.66e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.434. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.6156257565e-08
Q_N      =   1.2712673103e-01
Q_NH     =   7.9381537761e-01
Q_NH2    =   7.9057843175e-02
Q_v      =   2.0281909305e-09
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.7222389181094285e-11     7.6379857664101684e-11     8.4253151699259381e-13     9.8908954351286937e-01    (1):H2+2#<->2H#         1.035   -0.113    3.375   2.50e+05   3.59e+04   6.98e+00 
2    :    1.6656673076554551e-06     1.6656670268116160e-06     2.8084383899753127e-13     9.9999983139259696e-01    (2):N2+2#<->2N#         0.392   -1.896    3.375   1.62e+10   1.03e-04   1.57e+14 
3    :    8.1457973016561141e-07     8.1457916847793340e-07     5.6168767799506254e-13     9.9999931045708945e-01    (3):N#+H#<->NH#+#       1.470    0.075    3.375   1.39e+02   5.06e+02   2.74e-01 
4    :    1.8430363337723752e-08     1.8429801650045757e-08     5.6168767799506254e-13     9.9996952378704085e-01    (4):NH#+H#<->NH2#+#     1.795    0.315    3.375   5.03e-01   1.15e+02   4.38e-03 
5    :    6.0269964751703851e-13     4.1011969521975963e-14     5.6168767799506254e-13     6.8047110515053924e-02    (5):NH2#+H#<->NH3+2#    2.261    1.039    3.375   1.65e-04   9.97e+03   1.66e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.4253151699259381e-13	   -2.8084383899753127e-13	    5.6168767799506254e-13	
Eapp : 	                     3.375	                     3.375	                     3.375	

Elapsed time: 00:00:01.685. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
7.13e-03	7.13e-03	7.13e-03	7.13e-03	7.13e-03	
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
-7.88e-08	-7.88e-08	-7.88e-08	-7.88e-08	-7.88e-08	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-4.69e-07	-4.69e-07	-4.69e-07	-4.69e-07	-4.69e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
2.76e-05	2.76e-05	2.76e-05	2.76e-05	2.76e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.93e-01	9.93e-01	9.93e-01	9.93e-01	9.93e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		(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#+# 
   0.99	   0.99	   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.13e-03	 7.13e-03	 7.13e-03		(1):H2+2#<->2H#     
  -7.88e-08	-7.88e-08	-7.88e-08		(2):N2+2#<->2N#     
  -4.69e-07	-4.69e-07	-4.69e-07		(3):N#+H#<->NH#+#   
   2.76e-05	 2.76e-05	 2.76e-05		(4):NH#+H#<->NH2#+# 
   9.93e-01	 9.93e-01	 9.93e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   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: 00:00:00.050. 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-08	-9.23e-08	-9.23e-08	-9.23e-08	-9.23e-08	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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_NH)
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
-1.59e+00	-1.59e+00	-1.59e+00	-1.59e+00	-1.59e+00	
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
-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_v)
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
-4.06e-09	-4.06e-09	-4.06e-09	-4.06e-09	-4.06e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		Q_N  
  -1.59	  -1.59	  -1.59	  -1.59	  -1.59		Q_NH 
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.23e-08	-9.23e-08	-9.23e-08		Q_H  
  -2.54e-01	-2.54e-01	-2.54e-01		Q_N  
  -1.59e+00	-1.59e+00	-1.59e+00		Q_NH 
  -1.58e-01	-1.58e-01	-1.58e-01		Q_NH2
  -4.06e-09	-4.06e-09	-4.06e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		Q_N  
  -1.59	  -1.59	  -1.59		Q_NH 
  -0.16	  -0.16	  -0.16		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.53e-01	-6.53e-01	-6.53e-01	-6.53e-01	-6.53e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.67e-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: 00:00:00.053. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.25e-02	7.25e-02	7.25e-02	7.25e-02	7.25e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.65	  -0.65	  -0.65	  -0.65	  -0.65		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.53e-01	-6.53e-01	-6.53e-01		P_H2 
   4.67e-01	 4.67e-01	 4.67e-01		P_N2 
   7.25e-02	 7.25e-02	 7.25e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.65	  -0.65	  -0.65		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.37e+00	-1.37e+00	-1.37e+00	-1.37e+00	-1.37e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.37	  -1.37	  -1.37	  -1.37	  -1.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.37e+00	-1.37e+00	-1.37e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.37	  -1.37	  -1.37		E1

    
Progress : [====>>                                                                                              ]
Ratio    :    17/  401; Percent :   4.23%; Used Time :      00:01:00; Left Time :      00:23:19

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

Run the sample 32 now @ E1/eV: -1.69 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.041    1.146   -1.187    1.036    1.146   -0.110    2.43e+05   3.67e+04   6.63e+00    TST     TST
(2):N2+2#<->2N#        -1.096    2.284   -3.380    0.408    2.284   -1.876    1.24e+10   1.11e-04   1.11e+14    TST     TST
(3):N#+H#<->NH#+#       1.469    1.396    0.073    1.469    1.396    0.073    1.40e+02   4.96e+02   2.82e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.794    1.483    0.311    1.794    1.483    0.311    5.20e-01   1.10e+02   4.73e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.258   -0.348    2.607    2.258    1.227    1.031    1.73e-04   9.01e+03   1.92e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.437. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   5.3219567820e-08
Q_N      =   1.2654907261e-01
Q_NH     =   7.9051083619e-01
Q_NH2    =   8.2940035588e-02
Q_v      =   2.3989218876e-09
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0505733424819440e-10     1.0399070192501001e-10     1.0666323231843888e-12     9.8984714079395442e-01    (1):H2+2#<->2H#         1.036   -0.110    3.360   2.43e+05   3.67e+04   6.63e+00 
2    :    1.7806637909787202e-06     1.7806634354346124e-06     3.5554410772812966e-13     9.9999980033057922e-01    (2):N2+2#<->2N#         0.408   -1.876    3.360   1.24e+10   1.11e-04   1.11e+14 
3    :    9.4127595222174931e-07     9.4127524113353386e-07     7.1108821545625933e-13     9.9999924454862166e-01    (3):N#+H#<->NH#+#       1.469    0.073    3.360   1.40e+02   4.96e+02   2.82e-01 
4    :    2.1880299068365870e-08     2.1879587980150414e-08     7.1108821545625933e-13     9.9996750098281406e-01    (4):NH#+H#<->NH2#+#     1.794    0.311    3.360   5.20e-01   1.10e+02   4.73e-03 
5    :    7.6294493156840506e-13     5.1856716112145757e-14     7.1108821545625933e-13     6.7969146876095773e-02    (5):NH2#+H#<->NH3+2#    2.258    1.031    3.360   1.73e-04   9.01e+03   1.92e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0666323231843888e-12	   -3.5554410772812966e-13	    7.1108821545625933e-13	
Eapp : 	                     3.360	                     3.360	                     3.360	

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: 00:00:00.050. 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 barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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-08	-9.33e-08	-9.33e-08	-9.33e-08	-9.33e-08	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-5.14e-07	-5.14e-07	-5.14e-07	-5.14e-07	-5.14e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.92e-05	2.92e-05	2.92e-05	2.92e-05	2.92e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.93e-01	9.93e-01	9.93e-01	9.93e-01	9.93e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		(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#+# 
   0.99	   0.99	   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.59e-03	 6.59e-03	 6.59e-03		(1):H2+2#<->2H#     
  -9.33e-08	-9.33e-08	-9.33e-08		(2):N2+2#<->2N#     
  -5.14e-07	-5.14e-07	-5.14e-07		(3):N#+H#<->NH#+#   
   2.92e-05	 2.92e-05	 2.92e-05		(4):NH#+H#<->NH2#+# 
   9.93e-01	 9.93e-01	 9.93e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   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: 00:00:00.051. 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-07	-1.06e-07	-1.06e-07	-1.06e-07	-1.06e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.53e-01	-2.53e-01	-2.53e-01	-2.53e-01	-2.53e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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_NH2)
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
-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: 00:00:00.052. 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-09	-4.80e-09	-4.80e-09	-4.80e-09	-4.80e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		Q_N  
  -1.58	  -1.58	  -1.58	  -1.58	  -1.58		Q_NH 
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.06e-07	-1.06e-07	-1.06e-07		Q_H  
  -2.53e-01	-2.53e-01	-2.53e-01		Q_N  
  -1.58e+00	-1.58e+00	-1.58e+00		Q_NH 
  -1.66e-01	-1.66e-01	-1.66e-01		Q_NH2
  -4.80e-09	-4.80e-09	-4.80e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		Q_N  
  -1.58	  -1.58	  -1.58		Q_NH 
  -0.17	  -0.17	  -0.17		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.49e-01	-6.49e-01	-6.49e-01	-6.49e-01	-6.49e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.67e-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: 00:00:00.057. 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-02	7.24e-02	7.24e-02	7.24e-02	7.24e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.65	  -0.65	  -0.65	  -0.65	  -0.65		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.49e-01	-6.49e-01	-6.49e-01		P_H2 
   4.67e-01	 4.67e-01	 4.67e-01		P_N2 
   7.24e-02	 7.24e-02	 7.24e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.65	  -0.65	  -0.65		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.37e+00	-1.37e+00	-1.37e+00	-1.37e+00	-1.37e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.37	  -1.37	  -1.37	  -1.37	  -1.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.37e+00	-1.37e+00	-1.37e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.37	  -1.37	  -1.37		E1

    
Progress : [=========================>>                                                                         ]
Ratio    :   102/  401; Percent :  25.43%; Used Time :      00:03:07; Left Time :      00:09:21

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

Run the sample 33 now @ E1/eV: -1.68 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.039    1.145   -1.184    1.038    1.145   -0.107    2.37e+05   3.76e+04   6.30e+00    TST     TST
(2):N2+2#<->2N#        -1.081    2.279   -3.360    0.423    2.279   -1.856    9.46e+09   1.20e-04   7.88e+13    TST     TST
(3):N#+H#<->NH#+#       1.469    1.397    0.072    1.469    1.397    0.072    1.41e+02   4.87e+02   2.89e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.792    1.486    0.306    1.792    1.486    0.306    5.38e-01   1.05e+02   5.11e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.255   -0.343    2.598    2.255    1.233    1.022    1.81e-04   8.14e+03   2.22e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.422. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.1351016342e-08
Q_N      =   1.2595116767e-01
Q_NH     =   7.8705631224e-01
Q_NH2    =   8.6992455901e-02
Q_v      =   2.8369032364e-09
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.4287354140386622e-10     1.4152380628316259e-10     1.3497351207036224e-12     9.9055293858162108e-01    (1):H2+2#<->2H#         1.038   -0.107    3.344   2.37e+05   3.76e+04   6.30e+00 
2    :    1.9029084023890969e-06     1.9029079524773900e-06     4.4991170690120745e-13     9.9999976356628284e-01    (2):N2+2#<->2N#         0.423   -1.856    3.344   9.46e+09   1.20e-04   7.88e+13 
3    :    1.0872543021192698e-06     1.0872534022958560e-06     8.9982341380241491e-13     9.9999917238918989e-01    (3):N#+H#<->NH#+#       1.469    0.072    3.344   1.41e+02   4.87e+02   2.89e-01 
4    :    2.5965215563400448e-08     2.5964315739986645e-08     8.9982341380241491e-13     9.9996534504357937e-01    (4):NH#+H#<->NH2#+#     1.792    0.306    3.344   5.38e-01   1.05e+02   5.11e-03 
5    :    9.6536873358587609e-13     6.5545319783461272e-14     8.9982341380241491e-13     6.7896667359416366e-02    (5):NH2#+H#<->NH3+2#    2.255    1.022    3.344   1.81e-04   8.14e+03   2.22e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3497351207036224e-12	   -4.4991170690120745e-13	    8.9982341380241491e-13	
Eapp : 	                     3.344	                     3.344	                     3.344	

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: 00:00:00.047. 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 barrier of reaction ((2):N2+2#<->2N#)
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
-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 ((3):N#+H#<->NH#+#)
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
-5.64e-07	-5.64e-07	-5.64e-07	-5.64e-07	-5.64e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
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 ((5):NH2#+H#<->NH3+2#)
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
9.94e-01	9.94e-01	9.94e-01	9.94e-01	9.94e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		(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#+# 
   0.99	   0.99	   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.09e-03	 6.09e-03	 6.09e-03		(1):H2+2#<->2H#     
  -1.10e-07	-1.10e-07	-1.10e-07		(2):N2+2#<->2N#     
  -5.64e-07	-5.64e-07	-5.64e-07		(3):N#+H#<->NH#+#   
   3.09e-05	 3.09e-05	 3.09e-05		(4):NH#+H#<->NH2#+# 
   9.94e-01	 9.94e-01	 9.94e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   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: 00:00:00.051. 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-07	-1.23e-07	-1.23e-07	-1.23e-07	-1.23e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.52e-01	-2.52e-01	-2.52e-01	-2.52e-01	-2.52e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.57e+00	-1.57e+00	-1.57e+00	-1.57e+00	-1.57e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.74e-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: 00:00:00.049. 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-09	-5.67e-09	-5.67e-09	-5.67e-09	-5.67e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		Q_N  
  -1.57	  -1.57	  -1.57	  -1.57	  -1.57		Q_NH 
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.23e-07	-1.23e-07	-1.23e-07		Q_H  
  -2.52e-01	-2.52e-01	-2.52e-01		Q_N  
  -1.57e+00	-1.57e+00	-1.57e+00		Q_NH 
  -1.74e-01	-1.74e-01	-1.74e-01		Q_NH2
  -5.67e-09	-5.67e-09	-5.67e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		Q_N  
  -1.57	  -1.57	  -1.57		Q_NH 
  -0.17	  -0.17	  -0.17		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.44e-01	-6.44e-01	-6.44e-01	-6.44e-01	-6.44e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.051. 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-02	7.24e-02	7.24e-02	7.24e-02	7.24e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.64	  -0.64	  -0.64	  -0.64	  -0.64		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.44e-01	-6.44e-01	-6.44e-01		P_H2 
   4.67e-01	 4.67e-01	 4.67e-01		P_N2 
   7.24e-02	 7.24e-02	 7.24e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.64	  -0.64	  -0.64		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.36e+00	-1.36e+00	-1.36e+00	-1.36e+00	-1.36e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.36	  -1.36	  -1.36	  -1.36	  -1.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e+00	-1.36e+00	-1.36e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.36	  -1.36	  -1.36		E1

    
Progress : [====================================================>>                                              ]
Ratio    :   209/  401; Percent :  52.11%; Used Time :      00:05:55; Left Time :      00:05:33

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

Run the sample 34 now @ E1/eV: -1.67 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.038    1.143   -1.181    1.040    1.143   -0.104    2.30e+05   3.85e+04   5.98e+00    TST     TST
(2):N2+2#<->2N#        -1.065    2.275   -3.340    0.439    2.275   -1.836    7.23e+09   1.29e-04   5.58e+13    TST     TST
(3):N#+H#<->NH#+#       1.468    1.398    0.070    1.468    1.398    0.070    1.42e+02   4.78e+02   2.97e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.790    1.488    0.301    1.790    1.488    0.301    5.56e-01   1.01e+02   5.52e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.253   -0.337    2.590    2.253    1.239    1.014    1.89e-04   7.36e+03   2.57e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   7.0709547930e-08
Q_N      =   1.2533201277e-01
Q_NH     =   7.8344707148e-01
Q_NH2    =   9.1220841693e-02
Q_v      =   3.3542044047e-09
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.9422736371425724e-10     1.9252017721967491e-10     1.7071864945823310e-12     9.9121037086672348e-01    (1):H2+2#<->2H#         1.040   -0.104    3.329   2.30e+05   3.85e+04   5.98e+00 
2    :    2.0327642427152782e-06     2.0327636736531133e-06     5.6906216486077704e-13     9.9999972005501037e-01    (2):N2+2#<->2N#         0.439   -1.836    3.329   7.23e+09   1.29e-04   5.58e+13 
3    :    1.2553585124564615e-06     1.2553573743321318e-06     1.1381243297215541e-12     9.9999909338701376e-01    (3):N#+H#<->NH#+#       1.468    0.070    3.329   1.42e+02   4.78e+02   2.97e-01 
4    :    3.0799407954313565e-08     3.0798269829983847e-08     1.1381243297215541e-12     9.9996304720105622e-01    (4):NH#+H#<->NH2#+#     1.790    0.301    3.329   5.56e-01   1.01e+02   5.52e-03 
5    :    1.2209398119228633e-12     8.2815482201309263e-14     1.1381243297215541e-12     6.7829291331636413e-02    (5):NH2#+H#<->NH3+2#    2.253    1.014    3.329   1.89e-04   7.36e+03   2.57e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.7071864945823310e-12	   -5.6906216486077704e-13	    1.1381243297215541e-12	
Eapp : 	                     3.329	                     3.329	                     3.329	

Elapsed time: 00:00:01.651. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.066. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.62e-03	5.62e-03	5.62e-03	5.62e-03	5.62e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-1.31e-07	-1.31e-07	-1.31e-07	-1.31e-07	-1.31e-07	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-6.19e-07	-6.19e-07	-6.19e-07	-6.19e-07	-6.19e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.27e-05	3.27e-05	3.27e-05	3.27e-05	3.27e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.94e-01	9.94e-01	9.94e-01	9.94e-01	9.94e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		(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#+# 
   0.99	   0.99	   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.62e-03	 5.62e-03	 5.62e-03		(1):H2+2#<->2H#     
  -1.31e-07	-1.31e-07	-1.31e-07		(2):N2+2#<->2N#     
  -6.19e-07	-6.19e-07	-6.19e-07		(3):N#+H#<->NH#+#   
   3.27e-05	 3.27e-05	 3.27e-05		(4):NH#+H#<->NH2#+# 
   9.94e-01	 9.94e-01	 9.94e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.41e-07	-1.41e-07	-1.41e-07	-1.41e-07	-1.41e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.51e-01	-2.51e-01	-2.51e-01	-2.51e-01	-2.51e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.57e+00	-1.57e+00	-1.57e+00	-1.57e+00	-1.57e+00	
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
-1.82e-01	-1.82e-01	-1.82e-01	-1.82e-01	-1.82e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-6.71e-09	-6.71e-09	-6.71e-09	-6.71e-09	-6.71e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		Q_N  
  -1.57	  -1.57	  -1.57	  -1.57	  -1.57		Q_NH 
  -0.18	  -0.18	  -0.18	  -0.18	  -0.18		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.41e-07	-1.41e-07	-1.41e-07		Q_H  
  -2.51e-01	-2.51e-01	-2.51e-01		Q_N  
  -1.57e+00	-1.57e+00	-1.57e+00		Q_NH 
  -1.82e-01	-1.82e-01	-1.82e-01		Q_NH2
  -6.71e-09	-6.71e-09	-6.71e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		Q_N  
  -1.57	  -1.57	  -1.57		Q_NH 
  -0.18	  -0.18	  -0.18		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.40e-01	-6.40e-01	-6.40e-01	-6.40e-01	-6.40e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.041. 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: 00:00:00.054. 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-02	7.24e-02	7.24e-02	7.24e-02	7.24e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.64	  -0.64	  -0.64	  -0.64	  -0.64		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.40e-01	-6.40e-01	-6.40e-01		P_H2 
   4.67e-01	 4.67e-01	 4.67e-01		P_N2 
   7.24e-02	 7.24e-02	 7.24e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.64	  -0.64	  -0.64		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.36e+00	-1.36e+00	-1.36e+00	-1.36e+00	-1.36e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.36	  -1.36	  -1.36	  -1.36	  -1.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e+00	-1.36e+00	-1.36e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.36	  -1.36	  -1.36		E1

    
Progress : [===========================================================>>                                       ]
Ratio    :   237/  401; Percent :  59.10%; Used Time :      00:06:36; Left Time :      00:04:39

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

Run the sample 35 now @ E1/eV: -1.66 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.036    1.142   -1.178    1.041    1.142   -0.101    2.24e+05   3.94e+04   5.68e+00    TST     TST
(2):N2+2#<->2N#        -1.050    2.270   -3.320    0.455    2.270   -1.816    5.52e+09   1.40e-04   3.96e+13    TST     TST
(3):N#+H#<->NH#+#       1.468    1.399    0.069    1.468    1.399    0.069    1.43e+02   4.69e+02   3.04e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.788    1.491    0.297    1.788    1.491    0.297    5.75e-01   9.63e+01   5.97e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.250   -0.331    2.581    2.250    1.245    1.005    1.98e-04   6.65e+03   2.98e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   8.1477242433e-08
Q_N      =   1.2469061594e-01
Q_NH     =   7.7967834838e-01
Q_NH2    =   9.5630950233e-02
Q_v      =   3.9650299182e-09
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.6393251994685969e-10     2.6177425357275036e-10     2.1582663741093076e-12     9.9182265840320150e-01    (1):H2+2#<->2H#         1.041   -0.101    3.313   2.24e+05   3.94e+04   5.68e+00 
2    :    2.1706011295553108e-06     2.1706004101331862e-06     7.1942212470310254e-13     9.9999966856088163e-01    (2):N2+2#<->2N#         0.455   -1.816    3.313   5.52e+09   1.40e-04   3.96e+13 
3    :    1.4488329391275917e-06     1.4488315002833424e-06     1.4388442494062051e-12     9.9999900689430055e-01    (3):N#+H#<->NH#+#       1.468    0.069    3.313   1.43e+02   4.69e+02   3.04e-01 
4    :    3.6517137257356187e-08     3.6515698413106780e-08     1.4388442494062051e-12     9.9996059810934068e-01    (4):NH#+H#<->NH2#+#     1.788    0.297    3.313   5.75e-01   9.63e+01   5.97e-03 
5    :    1.5434378867635374e-12     1.0459363735733229e-13     1.4388442494062051e-12     6.7766664440677013e-02    (5):NH2#+H#<->NH3+2#    2.250    1.005    3.313   1.98e-04   6.65e+03   2.98e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.1582663741093076e-12	   -7.1942212470310254e-13	    1.4388442494062051e-12	
Eapp : 	                     3.313	                     3.313	                     3.313	

Elapsed time: 00:00:01.697. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
5.19e-03	5.19e-03	5.19e-03	5.19e-03	5.19e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-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 ((3):N#+H#<->NH#+#)
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
-6.79e-07	-6.79e-07	-6.79e-07	-6.79e-07	-6.79e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.45e-05	3.45e-05	3.45e-05	3.45e-05	3.45e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.95e-01	9.95e-01	9.95e-01	9.95e-01	9.95e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		(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#+# 
   0.99	   0.99	   0.99	   0.99	   0.99		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.19e-03	 5.19e-03	 5.19e-03		(1):H2+2#<->2H#     
  -1.55e-07	-1.55e-07	-1.55e-07		(2):N2+2#<->2N#     
  -6.79e-07	-6.79e-07	-6.79e-07		(3):N#+H#<->NH#+#   
   3.45e-05	 3.45e-05	 3.45e-05		(4):NH#+H#<->NH2#+# 
   9.95e-01	 9.95e-01	 9.95e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   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: 00:00:00.049. 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 intermediate of species (Q_N)
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
-2.49e-01	-2.49e-01	-2.49e-01	-2.49e-01	-2.49e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-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_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
-1.91e-01	-1.91e-01	-1.91e-01	-1.91e-01	-1.91e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-7.93e-09	-7.93e-09	-7.93e-09	-7.93e-09	-7.93e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		Q_N  
  -1.56	  -1.56	  -1.56	  -1.56	  -1.56		Q_NH 
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.63e-07	-1.63e-07	-1.63e-07		Q_H  
  -2.49e-01	-2.49e-01	-2.49e-01		Q_N  
  -1.56e+00	-1.56e+00	-1.56e+00		Q_NH 
  -1.91e-01	-1.91e-01	-1.91e-01		Q_NH2
  -7.93e-09	-7.93e-09	-7.93e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		Q_N  
  -1.56	  -1.56	  -1.56		Q_NH 
  -0.19	  -0.19	  -0.19		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.35e-01	-6.35e-01	-6.35e-01	-6.35e-01	-6.35e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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_NH3)
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
7.23e-02	7.23e-02	7.23e-02	7.23e-02	7.23e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.63	  -0.63	  -0.63	  -0.63	  -0.63		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.35e-01	-6.35e-01	-6.35e-01		P_H2 
   4.66e-01	 4.66e-01	 4.66e-01		P_N2 
   7.23e-02	 7.23e-02	 7.23e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.63	  -0.63	  -0.63		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.36e+00	-1.36e+00	-1.36e+00	-1.36e+00	-1.36e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.36	  -1.36	  -1.36	  -1.36	  -1.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e+00	-1.36e+00	-1.36e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.36	  -1.36	  -1.36		E1

    
Progress : [==================================>>                                                                ]
Ratio    :   137/  401; Percent :  34.16%; Used Time :      00:04:03; Left Time :      00:07:58

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

Run the sample 36 now @ E1/eV: -1.65 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.035    1.141   -1.175    1.043    1.141   -0.098    2.18e+05   4.04e+04   5.39e+00    TST     TST
(2):N2+2#<->2N#        -1.034    2.266   -3.300    0.470    2.266   -1.796    4.22e+09   1.51e-04   2.80e+13    TST     TST
(3):N#+H#<->NH#+#       1.468    1.400    0.068    1.468    1.400    0.068    1.44e+02   4.60e+02   3.12e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.786    1.493    0.292    1.786    1.493    0.292    5.94e-01   9.21e+01   6.45e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.247   -0.325    2.572    2.247    1.251    0.997    2.07e-04   6.01e+03   3.45e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   9.3862580821e-08
Q_N      =   1.2402599854e-01
Q_NH     =   7.7574536406e-01
Q_NH2    =   1.0022853885e-01
Q_v      =   4.6860899476e-09
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.5850053598003383e-10     3.5577335787357272e-10     2.7271781064610817e-12     9.9239282000233053e-01    (1):H2+2#<->2H#         1.043   -0.098    3.297   2.18e+05   4.04e+04   5.39e+00 
2    :    2.3167941763639172e-06     2.3167932673045484e-06     9.0905936882036064e-13     9.9999960762186901e-01    (2):N2+2#<->2N#         0.470   -1.796    3.297   4.22e+09   1.51e-04   2.80e+13 
3    :    1.6713752401769621e-06     1.6713734220582243e-06     1.8181187376407213e-12     9.9999891220194370e-01    (3):N#+H#<->NH#+#       1.468    0.068    3.297   1.44e+02   4.60e+02   3.12e-01 
4    :    4.3275977829167784e-08     4.3274159710430146e-08     1.8181187376407213e-12     9.9995798780688872e-01    (4):NH#+H#<->NH2#+#     1.786    0.292    3.297   5.94e-01   9.21e+01   6.45e-03 
5    :    1.9501611389854832e-12     1.3204240134476198e-13     1.8181187376407213e-12     6.7708456857802718e-02    (5):NH2#+H#<->NH3+2#    2.247    0.997    3.297   2.07e-04   6.01e+03   3.45e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7271781064610817e-12	   -9.0905936882036064e-13	    1.8181187376407213e-12	
Eapp : 	                     3.297	                     3.297	                     3.297	

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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.79e-03	4.79e-03	4.79e-03	4.79e-03	4.79e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-1.83e-07	-1.83e-07	-1.83e-07	-1.83e-07	-1.83e-07	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-7.45e-07	-7.45e-07	-7.45e-07	-7.45e-07	-7.45e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.64e-05	3.64e-05	3.64e-05	3.64e-05	3.64e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.79e-03	 4.79e-03	 4.79e-03		(1):H2+2#<->2H#     
  -1.83e-07	-1.83e-07	-1.83e-07		(2):N2+2#<->2N#     
  -7.45e-07	-7.45e-07	-7.45e-07		(3):N#+H#<->NH#+#   
   3.64e-05	 3.64e-05	 3.64e-05		(4):NH#+H#<->NH2#+# 
   9.95e-01	 9.95e-01	 9.95e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.88e-07	-1.88e-07	-1.88e-07	-1.88e-07	-1.88e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.48e-01	-2.48e-01	-2.48e-01	-2.48e-01	-2.48e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.55e+00	-1.55e+00	-1.55e+00	-1.55e+00	-1.55e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.00e-01	-2.00e-01	-2.00e-01	-2.00e-01	-2.00e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-9.37e-09	-9.37e-09	-9.37e-09	-9.37e-09	-9.37e-09	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		Q_N  
  -1.55	  -1.55	  -1.55	  -1.55	  -1.55		Q_NH 
  -0.20	  -0.20	  -0.20	  -0.20	  -0.20		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.88e-07	-1.88e-07	-1.88e-07		Q_H  
  -2.48e-01	-2.48e-01	-2.48e-01		Q_N  
  -1.55e+00	-1.55e+00	-1.55e+00		Q_NH 
  -2.00e-01	-2.00e-01	-2.00e-01		Q_NH2
  -9.37e-09	-9.37e-09	-9.37e-09		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		Q_N  
  -1.55	  -1.55	  -1.55		Q_NH 
  -0.20	  -0.20	  -0.20		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.30e-01	-6.30e-01	-6.30e-01	-6.30e-01	-6.30e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
7.23e-02	7.23e-02	7.23e-02	7.23e-02	7.23e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.63	  -0.63	  -0.63	  -0.63	  -0.63		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.30e-01	-6.30e-01	-6.30e-01		P_H2 
   4.66e-01	 4.66e-01	 4.66e-01		P_N2 
   7.23e-02	 7.23e-02	 7.23e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.63	  -0.63	  -0.63		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.36e+00	-1.36e+00	-1.36e+00	-1.36e+00	-1.36e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.36	  -1.36	  -1.36	  -1.36	  -1.36		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e+00	-1.36e+00	-1.36e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.36	  -1.36	  -1.36		E1

    
Progress : [===============>>                                                                                   ]
Ratio    :    63/  401; Percent :  15.71%; Used Time :      00:02:12; Left Time :      00:12:06

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

Run the sample 37 now @ E1/eV: -1.64 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.033    1.139   -1.172    1.044    1.139   -0.095    2.12e+05   4.14e+04   5.12e+00    TST     TST
(2):N2+2#<->2N#        -1.018    2.262   -3.280    0.486    2.262   -1.776    3.22e+09   1.62e-04   1.98e+13    TST     TST
(3):N#+H#<->NH#+#       1.467    1.401    0.066    1.467    1.401    0.066    1.45e+02   4.51e+02   3.20e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.784    1.496    0.288    1.784    1.496    0.288    6.15e-01   8.81e+01   6.97e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.245   -0.319    2.564    2.245    1.257    0.988    2.17e-04   5.43e+03   3.99e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.421. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0810415303e-07
Q_N      =   1.2333719738e-01
Q_NH     =   7.7164334564e-01
Q_NH2    =   1.0501934334e-01
Q_v      =   5.5370335632e-09
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.8673377321621385e-10     4.8328949098625954e-10     3.4442822299542606e-12     9.9292368350115645e-01    (1):H2+2#<->2H#         1.044   -0.095    3.282   2.12e+05   4.14e+04   5.12e+00 
2    :    2.4717221450079403e-06     2.4717209969138633e-06     1.1480940766514202e-12     9.9999953550843934e-01    (2):N2+2#<->2N#         0.486   -1.776    3.282   3.22e+09   1.62e-04   1.98e+13 
3    :    1.9271952505901277e-06     1.9271929544019743e-06     2.2961881533028404e-12     9.9999880853372147e-01    (3):N#+H#<->NH#+#       1.467    0.066    3.282   1.45e+02   4.51e+02   3.20e-01 
4    :    5.1260694396263731e-08     5.1258398208110426e-08     2.2961881533028404e-12     9.9995520567599905e-01    (4):NH#+H#<->NH2#+#     1.784    0.288    3.282   6.15e-01   8.81e+01   6.97e-03 
5    :    2.4628078459445960e-12     1.6661969264175590e-13     2.2961881533028404e-12     6.7654361632849935e-02    (5):NH2#+H#<->NH3+2#    2.245    0.988    3.282   2.17e-04   5.43e+03   3.99e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.4442822299542606e-12	   -1.1480940766514202e-12	    2.2961881533028404e-12	
Eapp : 	                     3.282	                     3.282	                     3.282	

Elapsed time: 00:00:01.594. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.047. 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-03	4.42e-03	4.42e-03	4.42e-03	4.42e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-2.16e-07	-2.16e-07	-2.16e-07	-2.16e-07	-2.16e-07	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-8.17e-07	-8.17e-07	-8.17e-07	-8.17e-07	-8.17e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.84e-05	3.84e-05	3.84e-05	3.84e-05	3.84e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.96e-01	9.96e-01	9.96e-01	9.96e-01	9.96e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.42e-03	 4.42e-03	 4.42e-03		(1):H2+2#<->2H#     
  -2.16e-07	-2.16e-07	-2.16e-07		(2):N2+2#<->2N#     
  -8.17e-07	-8.17e-07	-8.17e-07		(3):N#+H#<->NH#+#   
   3.84e-05	 3.84e-05	 3.84e-05		(4):NH#+H#<->NH2#+# 
   9.96e-01	 9.96e-01	 9.96e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.16e-07	-2.16e-07	-2.16e-07	-2.16e-07	-2.16e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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_NH)
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
-1.54e+00	-1.54e+00	-1.54e+00	-1.54e+00	-1.54e+00	
Calculate the degree of rate control of intermediate of species (Q_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
-2.10e-01	-2.10e-01	-2.10e-01	-2.10e-01	-2.10e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.11e-08	-1.11e-08	-1.11e-08	-1.11e-08	-1.11e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		Q_N  
  -1.54	  -1.54	  -1.54	  -1.54	  -1.54		Q_NH 
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.16e-07	-2.16e-07	-2.16e-07		Q_H  
  -2.47e-01	-2.47e-01	-2.47e-01		Q_N  
  -1.54e+00	-1.54e+00	-1.54e+00		Q_NH 
  -2.10e-01	-2.10e-01	-2.10e-01		Q_NH2
  -1.11e-08	-1.11e-08	-1.11e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		Q_N  
  -1.54	  -1.54	  -1.54		Q_NH 
  -0.21	  -0.21	  -0.21		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.24e-01	-6.24e-01	-6.24e-01	-6.24e-01	-6.24e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
7.22e-02	7.22e-02	7.22e-02	7.22e-02	7.22e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.62	  -0.62	  -0.62	  -0.62	  -0.62		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.24e-01	-6.24e-01	-6.24e-01		P_H2 
   4.66e-01	 4.66e-01	 4.66e-01		P_N2 
   7.22e-02	 7.22e-02	 7.22e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.62	  -0.62	  -0.62		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.35e+00	-1.35e+00	-1.35e+00	-1.35e+00	-1.35e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.35	  -1.35	  -1.35	  -1.35	  -1.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.35e+00	-1.35e+00	-1.35e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.35	  -1.35	  -1.35		E1

    
Progress : [====>>                                                                                              ]
Ratio    :    20/  401; Percent :   4.98%; Used Time :      00:01:07; Left Time :      00:21:55

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

Run the sample 38 now @ E1/eV: -1.63 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.031    1.138   -1.169    1.046    1.138   -0.092    2.06e+05   4.24e+04   4.86e+00    TST     TST
(2):N2+2#<->2N#        -1.003    2.257   -3.260    0.501    2.257   -1.756    2.46e+09   1.75e-04   1.41e+13    TST     TST
(3):N#+H#<->NH#+#       1.467    1.402    0.065    1.467    1.402    0.065    1.46e+02   4.43e+02   3.29e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.782    1.498    0.283    1.782    1.498    0.283    6.35e-01   8.43e+01   7.53e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.242   -0.313    2.555    2.242    1.263    0.980    2.27e-04   4.91e+03   4.62e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   1.2447486378e-07
Q_N      =   1.2262326717e-01
Q_NH     =   7.6736754741e-01
Q_NH2    =   1.1000905441e-01
Q_v      =   6.5409549616e-09
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    :    6.6052321901757618e-10     6.5617558674094572e-10     4.3476322766304520e-12     9.9341789637146005e-01    (1):H2+2#<->2H#         1.046   -0.092    3.266   2.06e+05   4.24e+04   4.86e+00 
2    :    2.6357655575690275e-06     2.6357641083582683e-06     1.4492107588768173e-12     9.9999945017463532e-01    (2):N2+2#<->2N#         0.501   -1.756    3.266   2.46e+09   1.75e-04   1.41e+13 
3    :    2.2210806439031091e-06     2.2210777454815914e-06     2.8984215177536346e-12     9.9999869503994565e-01    (3):N#+H#<->NH#+#       1.467    0.065    3.266   1.46e+02   4.43e+02   3.29e-01 
4    :    6.0687725509555555e-08     6.0684827088037797e-08     2.8984215177536346e-12     9.9995224039962916e-01    (4):NH#+H#<->NH2#+#     1.782    0.283    3.266   6.35e-01   8.43e+01   7.53e-03 
5    :    3.1085738327240435e-12     2.1015231497040892e-13     2.8984215177536346e-12     6.7604093156202250e-02    (5):NH2#+H#<->NH3+2#    2.242    0.980    3.266   2.27e-04   4.91e+03   4.62e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.3476322766304520e-12	   -1.4492107588768173e-12	    2.8984215177536346e-12	
Eapp : 	                     3.266	                     3.266	                     3.266	

Elapsed time: 00:00:01.635. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
4.07e-03	4.07e-03	4.07e-03	4.07e-03	4.07e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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 barrier of reaction ((3):N#+H#<->NH#+#)
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
-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: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.05e-05	4.05e-05	4.05e-05	4.05e-05	4.05e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.96e-01	9.96e-01	9.96e-01	9.96e-01	9.96e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.07e-03	 4.07e-03	 4.07e-03		(1):H2+2#<->2H#     
  -2.56e-07	-2.56e-07	-2.56e-07		(2):N2+2#<->2N#     
  -8.96e-07	-8.96e-07	-8.96e-07		(3):N#+H#<->NH#+#   
   4.05e-05	 4.05e-05	 4.05e-05		(4):NH#+H#<->NH2#+# 
   9.96e-01	 9.96e-01	 9.96e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.49e-07	-2.49e-07	-2.49e-07	-2.49e-07	-2.49e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.45e-01	-2.45e-01	-2.45e-01	-2.45e-01	-2.45e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.53e+00	-1.53e+00	-1.53e+00	-1.53e+00	-1.53e+00	
Calculate the degree of rate control of intermediate of species (Q_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
-2.20e-01	-2.20e-01	-2.20e-01	-2.20e-01	-2.20e-01	
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
-1.31e-08	-1.31e-08	-1.31e-08	-1.31e-08	-1.31e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		Q_N  
  -1.53	  -1.53	  -1.53	  -1.53	  -1.53		Q_NH 
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.49e-07	-2.49e-07	-2.49e-07		Q_H  
  -2.45e-01	-2.45e-01	-2.45e-01		Q_N  
  -1.53e+00	-1.53e+00	-1.53e+00		Q_NH 
  -2.20e-01	-2.20e-01	-2.20e-01		Q_NH2
  -1.31e-08	-1.31e-08	-1.31e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		Q_N  
  -1.53	  -1.53	  -1.53		Q_NH 
  -0.22	  -0.22	  -0.22		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
-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_N2)
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
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_NH3)
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
7.22e-02	7.22e-02	7.22e-02	7.22e-02	7.22e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.62	  -0.62	  -0.62	  -0.62	  -0.62		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.19e-01	-6.19e-01	-6.19e-01		P_H2 
   4.66e-01	 4.66e-01	 4.66e-01		P_N2 
   7.22e-02	 7.22e-02	 7.22e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.62	  -0.62	  -0.62		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.35e+00	-1.35e+00	-1.35e+00	-1.35e+00	-1.35e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.35	  -1.35	  -1.35	  -1.35	  -1.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.35e+00	-1.35e+00	-1.35e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.35	  -1.35	  -1.35		E1

    
Progress : [==========================================================>>                                        ]
Ratio    :   236/  401; Percent :  58.85%; Used Time :      00:06:36; Left Time :      00:04:42

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

Run the sample 39 now @ E1/eV: -1.62 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.030    1.136   -1.166    1.048    1.136   -0.089    2.00e+05   4.34e+04   4.62e+00    TST     TST
(2):N2+2#<->2N#        -0.987    2.253   -3.240    0.517    2.253   -1.736    1.88e+09   1.89e-04   9.96e+12    TST     TST
(3):N#+H#<->NH#+#       1.466    1.403    0.063    1.466    1.403    0.063    1.46e+02   4.34e+02   3.37e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.780    1.501    0.279    1.780    1.501    0.279    6.57e-01   8.07e+01   8.14e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.240   -0.307    2.547    2.240    1.269    0.971    2.38e-04   4.44e+03   5.35e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.420. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.4328669917e-07
Q_N      =   1.2188328332e-01
Q_NH     =   7.6291327368e-01
Q_NH2    =   1.1520329199e-01
Q_v      =   7.7249845376e-09
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.9592078098544219e-10     8.9043589657541303e-10     5.4848844100291478e-12     9.9387793594429608e-01    (1):H2+2#<->2H#         1.048   -0.089    3.250   2.00e+05   4.34e+04   4.62e+00 
2    :    2.8093045543674629e-06     2.8093027260726596e-06     1.8282948033430493e-12     9.9999934920021383e-01    (2):N2+2#<->2N#         0.517   -1.736    3.250   1.88e+09   1.89e-04   9.96e+12 
3    :    2.5584700023294750e-06     2.5584663457398684e-06     3.6565896066860985e-12     9.9999857079051024e-01    (3):N#+H#<->NH#+#       1.466    0.063    3.250   1.46e+02   4.34e+02   3.37e-01 
4    :    7.1810359964649399e-08     7.1806703375042707e-08     3.6565896066860985e-12     9.9994907991537030e-01    (4):NH#+H#<->NH2#+#     1.780    0.279    3.250   6.57e-01   8.07e+01   8.14e-03 
5    :    3.9215170464028269e-12     2.6492743971672853e-13     3.6565896066860985e-12     6.7557385721361107e-02    (5):NH2#+H#<->NH3+2#    2.240    0.971    3.250   2.38e-04   4.44e+03   5.35e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.4848844100291478e-12	   -1.8282948033430493e-12	    3.6565896066860985e-12	
Eapp : 	                     3.250	                     3.250	                     3.250	

Elapsed time: 00:00:01.780. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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 ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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-07	-3.03e-07	-3.03e-07	-3.03e-07	-3.03e-07	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
-9.83e-07	-9.83e-07	-9.83e-07	-9.83e-07	-9.83e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
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 ((5):NH2#+H#<->NH3+2#)
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
9.96e-01	9.96e-01	9.96e-01	9.96e-01	9.96e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.75e-03	 3.75e-03	 3.75e-03		(1):H2+2#<->2H#     
  -3.03e-07	-3.03e-07	-3.03e-07		(2):N2+2#<->2N#     
  -9.83e-07	-9.83e-07	-9.83e-07		(3):N#+H#<->NH#+#   
   4.27e-05	 4.27e-05	 4.27e-05		(4):NH#+H#<->NH2#+# 
   9.96e-01	 9.96e-01	 9.96e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.87e-07	-2.87e-07	-2.87e-07	-2.87e-07	-2.87e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
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
-1.53e+00	-1.53e+00	-1.53e+00	-1.53e+00	-1.53e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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_v)
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
-1.54e-08	-1.54e-08	-1.54e-08	-1.54e-08	-1.54e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.24	  -0.24	  -0.24	  -0.24	  -0.24		Q_N  
  -1.53	  -1.53	  -1.53	  -1.53	  -1.53		Q_NH 
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.87e-07	-2.87e-07	-2.87e-07		Q_H  
  -2.44e-01	-2.44e-01	-2.44e-01		Q_N  
  -1.53e+00	-1.53e+00	-1.53e+00		Q_NH 
  -2.30e-01	-2.30e-01	-2.30e-01		Q_NH2
  -1.54e-08	-1.54e-08	-1.54e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.24	  -0.24	  -0.24		Q_N  
  -1.53	  -1.53	  -1.53		Q_NH 
  -0.23	  -0.23	  -0.23		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-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: 00:00:00.080. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.66e-01	4.66e-01	4.66e-01	4.66e-01	4.66e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.052. 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-02	7.22e-02	7.22e-02	7.22e-02	7.22e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.61	  -0.61	  -0.61	  -0.61	  -0.61		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.13e-01	-6.13e-01	-6.13e-01		P_H2 
   4.66e-01	 4.66e-01	 4.66e-01		P_N2 
   7.22e-02	 7.22e-02	 7.22e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.61	  -0.61	  -0.61		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.35e+00	-1.35e+00	-1.35e+00	-1.35e+00	-1.35e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.35	  -1.35	  -1.35	  -1.35	  -1.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.35e+00	-1.35e+00	-1.35e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.35	  -1.35	  -1.35		E1

    
Progress : [======================================================================================>>            ]
Ratio    :   347/  401; Percent :  86.53%; Used Time :      00:09:26; Left Time :      00:01:29

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

Run the sample 40 now @ E1/eV: -1.61 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.028    1.135   -1.163    1.049    1.135   -0.086    1.95e+05   4.44e+04   4.38e+00    TST     TST
(2):N2+2#<->2N#        -0.972    2.248   -3.220    0.533    2.248   -1.716    1.44e+09   2.04e-04   7.05e+12    TST     TST
(3):N#+H#<->NH#+#       1.466    1.404    0.061    1.466    1.404    0.061    1.47e+02   4.26e+02   3.46e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.778    1.504    0.275    1.778    1.504    0.275    6.79e-01   7.72e+01   8.80e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.237   -0.302    2.539    2.237    1.274    0.963    2.49e-04   4.01e+03   6.20e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   1.6489612395e-07
Q_N      =   1.2111634503e-01
Q_NH     =   7.5827590335e-01
Q_NH2    =   1.2060757761e-01
Q_v      =   9.1209785205e-09
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2145792014646599e-09     1.2076635323089861e-09     6.9156691556738326e-12     9.9430611923262457e-01    (1):H2+2#<->2H#         1.049   -0.086    3.234   1.95e+05   4.44e+04   4.38e+00 
2    :    2.9927164868215657e-06     2.9927141815985137e-06     2.3052230518912773e-12     9.9999922972220656e-01    (2):N2+2#<->2N#         0.533   -1.716    3.234   1.44e+09   2.04e-04   7.05e+12 
3    :    2.9455339445633153e-06     2.9455293341172115e-06     4.6104461037825545e-12     9.9999843476728145e-01    (3):N#+H#<->NH#+#       1.466    0.061    3.234   1.47e+02   4.26e+02   3.46e-01 
4    :    8.4924703342681905e-08     8.4920092896578126e-08     4.6104461037825545e-12     9.9994571136639498e-01    (4):NH#+H#<->NH2#+#     1.778    0.275    3.234   6.79e-01   7.72e+01   8.80e-03 
5    :    4.9442523159914774e-12     3.3380621220892285e-13     4.6104461037825545e-12     6.7513992182250557e-02    (5):NH2#+H#<->NH3+2#    2.237    0.963    3.234   2.49e-04   4.01e+03   6.20e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.9156691556738326e-12	   -2.3052230518912773e-12	    4.6104461037825545e-12	
Eapp : 	                     3.234	                     3.234	                     3.234	

Elapsed time: 00:00:01.673. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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 ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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 ((3):N#+H#<->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
-1.08e-06	-1.08e-06	-1.08e-06	-1.08e-06	-1.08e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.49e-05	4.49e-05	4.49e-05	4.49e-05	4.49e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.97e-01	9.97e-01	9.97e-01	9.97e-01	9.97e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.46e-03	 3.46e-03	 3.46e-03		(1):H2+2#<->2H#     
  -3.59e-07	-3.59e-07	-3.59e-07		(2):N2+2#<->2N#     
  -1.08e-06	-1.08e-06	-1.08e-06		(3):N#+H#<->NH#+#   
   4.49e-05	 4.49e-05	 4.49e-05		(4):NH#+H#<->NH2#+# 
   9.97e-01	 9.97e-01	 9.97e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.30e-07	-3.30e-07	-3.30e-07	-3.30e-07	-3.30e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.42e-01	-2.42e-01	-2.42e-01	-2.42e-01	-2.42e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.52e+00	-1.52e+00	-1.52e+00	-1.52e+00	-1.52e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.41e-01	-2.41e-01	-2.41e-01	-2.41e-01	-2.41e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.82e-08	-1.82e-08	-1.82e-08	-1.82e-08	-1.82e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.24	  -0.24	  -0.24	  -0.24	  -0.24		Q_N  
  -1.52	  -1.52	  -1.52	  -1.52	  -1.52		Q_NH 
  -0.24	  -0.24	  -0.24	  -0.24	  -0.24		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.30e-07	-3.30e-07	-3.30e-07		Q_H  
  -2.42e-01	-2.42e-01	-2.42e-01		Q_N  
  -1.52e+00	-1.52e+00	-1.52e+00		Q_NH 
  -2.41e-01	-2.41e-01	-2.41e-01		Q_NH2
  -1.82e-08	-1.82e-08	-1.82e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.24	  -0.24	  -0.24		Q_N  
  -1.52	  -1.52	  -1.52		Q_NH 
  -0.24	  -0.24	  -0.24		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
-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_N2)
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
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_NH3)
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
7.21e-02	7.21e-02	7.21e-02	7.21e-02	7.21e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.61	  -0.61	  -0.61	  -0.61	  -0.61		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.07e-01	-6.07e-01	-6.07e-01		P_H2 
   4.66e-01	 4.66e-01	 4.66e-01		P_N2 
   7.21e-02	 7.21e-02	 7.21e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.61	  -0.61	  -0.61		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.34e+00	-1.34e+00	-1.34e+00	-1.34e+00	-1.34e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.34	  -1.34	  -1.34	  -1.34	  -1.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.34e+00	-1.34e+00	-1.34e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.34	  -1.34	  -1.34		E1

    
Progress : [============================>>                                                                      ]
Ratio    :   113/  401; Percent :  28.17%; Used Time :      00:03:28; Left Time :      00:09:01

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

Run the sample 41 now @ E1/eV: -1.6 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.026    1.134   -1.160    1.051    1.134   -0.083    1.89e+05   4.55e+04   4.16e+00    TST     TST
(2):N2+2#<->2N#        -0.956    2.244   -3.200    0.548    2.244   -1.696    1.10e+09   2.20e-04   5.00e+12    TST     TST
(3):N#+H#<->NH#+#       1.466    1.406    0.060    1.466    1.406    0.060    1.48e+02   4.18e+02   3.55e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.776    1.506    0.270    1.776    1.506    0.270    7.02e-01   7.39e+01   9.51e-03    TST     TST
(5):NH2#+H#<->NH3+2#    2.234   -0.296    2.530    2.234    1.280    0.954    2.60e-04   3.63e+03   7.17e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   1.8971018735e-07
Q_N      =   1.2032157873e-01
Q_NH     =   7.5345091624e-01
Q_NH2    =   1.2622730455e-01
Q_v      =   1.0766323011e-08
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.6456837703552971e-09     1.6369692368270294e-09     8.7145335282677904e-12     9.9470461234093210e-01    (1):H2+2#<->2H#         1.051   -0.083    3.218   1.89e+05   4.55e+04   4.16e+00 
2    :    3.1863732358922989e-06     3.1863703310477898e-06     2.9048445094225967e-12     9.9999908835397033e-01    (2):N2+2#<->2N#         0.548   -1.696    3.218   1.10e+09   2.20e-04   5.00e+12 
3    :    3.3892649833191891e-06     3.3892591736301700e-06     5.8096890188451933e-12     9.9999828585576889e-01    (3):N#+H#<->NH#+#       1.466    0.060    3.218   1.48e+02   4.18e+02   3.55e-01 
4    :    1.0037654339419271e-07     1.0037073370517386e-07     5.8096890188451933e-12     9.9994212104917746e-01    (4):NH#+H#<->NH2#+#     1.776    0.270    3.218   7.02e-01   7.39e+01   9.51e-03 
5    :    6.2300536843446636e-12     4.2036466549947085e-13     5.8096890188451933e-12     6.7473682699684276e-02    (5):NH2#+H#<->NH3+2#    2.234    0.954    3.218   2.60e-04   3.63e+03   7.17e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.7145335282677904e-12	   -2.9048445094225967e-12	    5.8096890188451933e-12	
Eapp : 	                     3.218	                     3.218	                     3.218	

Elapsed time: 00:00:01.827. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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 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
-4.24e-07	-4.24e-07	-4.24e-07	-4.24e-07	-4.24e-07	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.18e-06	-1.18e-06	-1.18e-06	-1.18e-06	-1.18e-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
4.73e-05	4.73e-05	4.73e-05	4.73e-05	4.73e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.97e-01	9.97e-01	9.97e-01	9.97e-01	9.97e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.18e-03	 3.18e-03	 3.18e-03		(1):H2+2#<->2H#     
  -4.24e-07	-4.24e-07	-4.24e-07		(2):N2+2#<->2N#     
  -1.18e-06	-1.18e-06	-1.18e-06		(3):N#+H#<->NH#+#   
   4.73e-05	 4.73e-05	 4.73e-05		(4):NH#+H#<->NH2#+# 
   9.97e-01	 9.97e-01	 9.97e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.79e-07	-3.79e-07	-3.79e-07	-3.79e-07	-3.79e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.41e-01	-2.41e-01	-2.41e-01	-2.41e-01	-2.41e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.51e+00	-1.51e+00	-1.51e+00	-1.51e+00	-1.51e+00	
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
-2.52e-01	-2.52e-01	-2.52e-01	-2.52e-01	-2.52e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.15e-08	-2.15e-08	-2.15e-08	-2.15e-08	-2.15e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.24	  -0.24	  -0.24	  -0.24	  -0.24		Q_N  
  -1.51	  -1.51	  -1.51	  -1.51	  -1.51		Q_NH 
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.79e-07	-3.79e-07	-3.79e-07		Q_H  
  -2.41e-01	-2.41e-01	-2.41e-01		Q_N  
  -1.51e+00	-1.51e+00	-1.51e+00		Q_NH 
  -2.52e-01	-2.52e-01	-2.52e-01		Q_NH2
  -2.15e-08	-2.15e-08	-2.15e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.24	  -0.24	  -0.24		Q_N  
  -1.51	  -1.51	  -1.51		Q_NH 
  -0.25	  -0.25	  -0.25		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.01e-01	-6.01e-01	-6.01e-01	-6.01e-01	-6.01e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
7.21e-02	7.21e-02	7.21e-02	7.21e-02	7.21e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.60	  -0.60	  -0.60	  -0.60	  -0.60		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.01e-01	-6.01e-01	-6.01e-01		P_H2 
   4.66e-01	 4.66e-01	 4.66e-01		P_N2 
   7.21e-02	 7.21e-02	 7.21e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.60	  -0.60	  -0.60		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.34e+00	-1.34e+00	-1.34e+00	-1.34e+00	-1.34e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.34	  -1.34	  -1.34	  -1.34	  -1.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.34e+00	-1.34e+00	-1.34e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.34	  -1.34	  -1.34		E1

    
Progress : [===============>>                                                                                   ]
Ratio    :    64/  401; Percent :  15.96%; Used Time :      00:02:14; Left Time :      00:12:03

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

Run the sample 42 now @ E1/eV: -1.59 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.025    1.132   -1.157    1.053    1.132   -0.080    1.84e+05   4.66e+04   3.95e+00    TST     TST
(2):N2+2#<->2N#        -0.940    2.240   -3.180    0.564    2.240   -1.676    8.40e+08   2.37e-04   3.54e+12    TST     TST
(3):N#+H#<->NH#+#       1.465    1.407    0.059    1.465    1.407    0.059    1.49e+02   4.10e+02   3.65e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.774    1.509    0.266    1.774    1.509    0.266    7.26e-01   7.07e+01   1.03e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.232   -0.290    2.522    2.232    1.286    0.946    2.72e-04   3.28e+03   8.31e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   2.1819342402e-07
Q_N      =   1.1949814183e-01
Q_NH     =   7.4843392120e-01
Q_NH2    =   1.3206770607e-01
Q_v      =   1.2704870680e-08
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2285412356023377e-09     2.2175666493631152e-09     1.0974586239222447e-11     9.9507543945613541e-01    (1):H2+2#<->2H#         1.053   -0.080    3.202   1.84e+05   4.66e+04   3.95e+00 
2    :    3.3906382495385189e-06     3.3906345913431059e-06     3.6581954130741491e-12     9.9999892108943989e-01    (2):N2+2#<->2N#         0.564   -1.676    3.202   8.40e+08   2.37e-04   3.54e+12 
3    :    3.8975768016829480e-06     3.8975694852921221e-06     7.3163908261482981e-12     9.9999812283600853e-01    (3):N#+H#<->NH#+#       1.465    0.059    3.202   1.49e+02   4.10e+02   3.65e-01 
4    :    1.1856923552758282e-07     1.1856191913675667e-07     7.3163908261482981e-12     9.9993829435777681e-01    (4):NH#+H#<->NH2#+#     1.774    0.266    3.202   7.26e-01   7.07e+01   1.03e-02 
5    :    7.8454591181733437e-12     5.2906829202504460e-13     7.3163908261482981e-12     6.7436243571711768e-02    (5):NH2#+H#<->NH3+2#    2.232    0.946    3.202   2.72e-04   3.28e+03   8.31e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0974586239222447e-11	   -3.6581954130741491e-12	    7.3163908261482981e-12	
Eapp : 	                     3.202	                     3.202	                     3.202	

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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.93e-03	2.93e-03	2.93e-03	2.93e-03	2.93e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-5.02e-07	-5.02e-07	-5.02e-07	-5.02e-07	-5.02e-07	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.30e-06	-1.30e-06	-1.30e-06	-1.30e-06	-1.30e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.97e-05	4.97e-05	4.97e-05	4.97e-05	4.97e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.97e-01	9.97e-01	9.97e-01	9.97e-01	9.97e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.93e-03	 2.93e-03	 2.93e-03		(1):H2+2#<->2H#     
  -5.02e-07	-5.02e-07	-5.02e-07		(2):N2+2#<->2N#     
  -1.30e-06	-1.30e-06	-1.30e-06		(3):N#+H#<->NH#+#   
   4.97e-05	 4.97e-05	 4.97e-05		(4):NH#+H#<->NH2#+# 
   9.97e-01	 9.97e-01	 9.97e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.36e-07	-4.36e-07	-4.36e-07	-4.36e-07	-4.36e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.39e-01	-2.39e-01	-2.39e-01	-2.39e-01	-2.39e-01	
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
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.64e-01	-2.64e-01	-2.64e-01	-2.64e-01	-2.64e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.54e-08	-2.54e-08	-2.54e-08	-2.54e-08	-2.54e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.24	  -0.24	  -0.24	  -0.24	  -0.24		Q_N  
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		Q_NH 
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.36e-07	-4.36e-07	-4.36e-07		Q_H  
  -2.39e-01	-2.39e-01	-2.39e-01		Q_N  
  -1.50e+00	-1.50e+00	-1.50e+00		Q_NH 
  -2.64e-01	-2.64e-01	-2.64e-01		Q_NH2
  -2.54e-08	-2.54e-08	-2.54e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.24	  -0.24	  -0.24		Q_N  
  -1.50	  -1.50	  -1.50		Q_NH 
  -0.26	  -0.26	  -0.26		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-5.94e-01	-5.94e-01	-5.94e-01	-5.94e-01	-5.94e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
7.21e-02	7.21e-02	7.21e-02	7.21e-02	7.21e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.59	  -0.59	  -0.59	  -0.59	  -0.59		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.94e-01	-5.94e-01	-5.94e-01		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.21e-02	 7.21e-02	 7.21e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.59	  -0.59	  -0.59		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.34e+00	-1.34e+00	-1.34e+00	-1.34e+00	-1.34e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.34	  -1.34	  -1.34	  -1.34	  -1.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.34e+00	-1.34e+00	-1.34e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.34	  -1.34	  -1.34		E1

    
Progress : [=====================================================================================>>             ]
Ratio    :   343/  401; Percent :  85.53%; Used Time :      00:09:19; Left Time :      00:01:36

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

Run the sample 43 now @ E1/eV: -1.58 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.023    1.131   -1.154    1.054    1.131   -0.077    1.79e+05   4.77e+04   3.75e+00    TST     TST
(2):N2+2#<->2N#        -0.925    2.235   -3.160    0.579    2.235   -1.656    6.42e+08   2.56e-04   2.51e+12    TST     TST
(3):N#+H#<->NH#+#       1.465    1.408    0.057    1.465    1.408    0.057    1.50e+02   4.02e+02   3.74e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.772    1.511    0.261    1.772    1.511    0.261    7.51e-01   6.76e+01   1.11e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.229   -0.284    2.513    2.229    1.292    0.937    2.85e-04   2.96e+03   9.62e-08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.359. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.5087564617e-07
Q_N      =   1.1864522679e-01
Q_NH     =   7.4322068585e-01
Q_NH2    =   1.3813382150e-01
Q_v      =   1.4988031149e-08
Elapsed time: 00:00:00.041. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.0160459388456048e-09     3.0022339305867327e-09     1.3812008258872092e-11     9.9542049141858935e-01    (1):H2+2#<->2H#         1.054   -0.077    3.186   1.79e+05   4.77e+04   3.75e+00 
2    :    3.6058632958651573e-06     3.6058586918624043e-06     4.6040027529573639e-12     9.9999872318987848e-01    (2):N2+2#<->2N#         0.579   -1.656    3.186   6.42e+08   2.56e-04   2.51e+12 
3    :    4.4794136470030128e-06     4.4794044389975067e-06     9.2080055059147278e-12     9.9999794437258271e-01    (3):N#+H#<->NH#+#       1.465    0.057    3.186   1.50e+02   4.02e+02   3.74e-01 
4    :    1.3997274317720554e-07     1.3996353517169962e-07     9.2080055059147278e-12     9.9993421572445529e-01    (4):NH#+H#<->NH2#+#     1.772    0.261    3.186   7.51e-01   6.76e+01   1.11e-02 
5    :    9.8734935455732373e-12     6.6548803965850984e-13     9.2080055059147278e-12     6.7401476142847139e-02    (5):NH2#+H#<->NH3+2#    2.229    0.937    3.186   2.85e-04   2.96e+03   9.62e-08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3812008258872092e-11	   -4.6040027529573639e-12	    9.2080055059147278e-12	
Eapp : 	                     3.186	                     3.186	                     3.186	

Elapsed time: 00:00:01.449. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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 ((2):N2+2#<->2N#)
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
-5.94e-07	-5.94e-07	-5.94e-07	-5.94e-07	-5.94e-07	
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
-1.43e-06	-1.43e-06	-1.43e-06	-1.43e-06	-1.43e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
5.22e-05	5.22e-05	5.22e-05	5.22e-05	5.22e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.041. 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	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.69e-03	 2.69e-03	 2.69e-03		(1):H2+2#<->2H#     
  -5.94e-07	-5.94e-07	-5.94e-07		(2):N2+2#<->2N#     
  -1.43e-06	-1.43e-06	-1.43e-06		(3):N#+H#<->NH#+#   
   5.22e-05	 5.22e-05	 5.22e-05		(4):NH#+H#<->NH2#+# 
   9.97e-01	 9.97e-01	 9.97e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.037. 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-07	-5.02e-07	-5.02e-07	-5.02e-07	-5.02e-07	
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
-2.37e-01	-2.37e-01	-2.37e-01	-2.37e-01	-2.37e-01	
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
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
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
-2.76e-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: 00:00:00.047. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.24	  -0.24	  -0.24	  -0.24	  -0.24		Q_N  
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		Q_NH 
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.02e-07	-5.02e-07	-5.02e-07		Q_H  
  -2.37e-01	-2.37e-01	-2.37e-01		Q_N  
  -1.49e+00	-1.49e+00	-1.49e+00		Q_NH 
  -2.76e-01	-2.76e-01	-2.76e-01		Q_NH2
  -3.00e-08	-3.00e-08	-3.00e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.24	  -0.24	  -0.24		Q_N  
  -1.49	  -1.49	  -1.49		Q_NH 
  -0.28	  -0.28	  -0.28		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
-5.87e-01	-5.87e-01	-5.87e-01	-5.87e-01	-5.87e-01	
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
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_NH3)
Elapsed time: 00:00:00.035. 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-02	7.21e-02	7.21e-02	7.21e-02	7.21e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.59	  -0.59	  -0.59	  -0.59	  -0.59		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.87e-01	-5.87e-01	-5.87e-01		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.21e-02	 7.21e-02	 7.21e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.59	  -0.59	  -0.59		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.33e+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    :   391/  401; Percent :  97.50%; Used Time :      00:10:32; Left Time :      00:00:16

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

Run the sample 44 now @ E1/eV: -1.57 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.022    1.129   -1.151    1.056    1.129   -0.074    1.74e+05   4.88e+04   3.56e+00    TST     TST
(2):N2+2#<->2N#        -0.909    2.231   -3.140    0.595    2.231   -1.636    4.91e+08   2.76e-04   1.78e+12    TST     TST
(3):N#+H#<->NH#+#       1.464    1.409    0.056    1.464    1.409    0.056    1.52e+02   3.94e+02   3.84e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.770    1.514    0.257    1.770    1.514    0.257    7.76e-01   6.47e+01   1.20e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.226   -0.278    2.505    2.226    1.298    0.929    2.98e-04   2.68e+03   1.11e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   2.8836073333e-07
Q_N      =   1.1776206544e-01
Q_NH     =   7.3780716798e-01
Q_NH2    =   1.4443046054e-01
Q_v      =   1.7676039272e-08
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    :    4.0793154962169351e-09     4.0619438693662955e-09     1.7371626850640290e-11     9.9574153387578124e-01    (1):H2+2#<->2H#         1.056   -0.074    3.170   1.74e+05   4.88e+04   3.56e+00 
2    :    3.8323849325172219e-06     3.8323791419749387e-06     5.7905422835467627e-12     9.9999848904992961e-01    (2):N2+2#<->2N#         0.595   -1.636    3.170   4.91e+08   2.76e-04   1.78e+12 
3    :    5.1448705417684387e-06     5.1448589606838722e-06     1.1581084567093525e-11     9.9999774900369731e-01    (3):N#+H#<->NH#+#       1.464    0.056    3.170   1.52e+02   3.94e+02   3.84e-01 
4    :    1.6513398229991175e-07     1.6512240121534467e-07     1.1581084567093525e-11     9.9992986855639410e-01    (4):NH#+H#<->NH2#+#     1.770    0.257    3.170   7.76e-01   6.47e+01   1.20e-02 
5    :    1.2417651781159007e-11     8.3656721406548176e-13     1.1581084567093525e-11     6.7369195787466377e-02    (5):NH2#+H#<->NH3+2#    2.226    0.929    3.170   2.98e-04   2.68e+03   1.11e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.7371626850640290e-11	   -5.7905422835467627e-12	    1.1581084567093525e-11	
Eapp : 	                     3.170	                     3.170	                     3.170	

Elapsed time: 00:00:01.870. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-03	2.47e-03	2.47e-03	2.47e-03	2.47e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-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 ((3):N#+H#<->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
-1.56e-06	-1.56e-06	-1.56e-06	-1.56e-06	-1.56e-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
5.48e-05	5.48e-05	5.48e-05	5.48e-05	5.48e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.97e-01	9.97e-01	9.97e-01	9.97e-01	9.97e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.47e-03	 2.47e-03	 2.47e-03		(1):H2+2#<->2H#     
  -7.03e-07	-7.03e-07	-7.03e-07		(2):N2+2#<->2N#     
  -1.56e-06	-1.56e-06	-1.56e-06		(3):N#+H#<->NH#+#   
   5.48e-05	 5.48e-05	 5.48e-05		(4):NH#+H#<->NH2#+# 
   9.97e-01	 9.97e-01	 9.97e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.77e-07	-5.77e-07	-5.77e-07	-5.77e-07	-5.77e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_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
-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_NH2)
Elapsed time: 00:00:00.052. 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	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-3.54e-08	-3.54e-08	-3.54e-08	-3.54e-08	-3.54e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.24	  -0.24	  -0.24	  -0.24	  -0.24		Q_N  
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		Q_NH 
  -0.29	  -0.29	  -0.29	  -0.29	  -0.29		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.77e-07	-5.77e-07	-5.77e-07		Q_H  
  -2.36e-01	-2.36e-01	-2.36e-01		Q_N  
  -1.48e+00	-1.48e+00	-1.48e+00		Q_NH 
  -2.89e-01	-2.89e-01	-2.89e-01		Q_NH2
  -3.54e-08	-3.54e-08	-3.54e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.24	  -0.24	  -0.24		Q_N  
  -1.48	  -1.48	  -1.48		Q_NH 
  -0.29	  -0.29	  -0.29		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-5.80e-01	-5.80e-01	-5.80e-01	-5.80e-01	-5.80e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
7.21e-02	7.21e-02	7.21e-02	7.21e-02	7.21e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.58	  -0.58	  -0.58	  -0.58	  -0.58		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.80e-01	-5.80e-01	-5.80e-01		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.21e-02	 7.21e-02	 7.21e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.58	  -0.58	  -0.58		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :   338/  401; Percent :  84.28%; Used Time :      00:09:14; Left Time :      00:01:45

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

Run the sample 45 now @ E1/eV: -1.56 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.020    1.128   -1.148    1.057    1.128   -0.071    1.69e+05   5.00e+04   3.38e+00    TST     TST
(2):N2+2#<->2N#        -0.894    2.226   -3.120    0.611    2.226   -1.616    3.75e+08   2.98e-04   1.26e+12    TST     TST
(3):N#+H#<->NH#+#       1.464    1.410    0.054    1.464    1.410    0.054    1.53e+02   3.87e+02   3.94e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.768    1.516    0.252    1.768    1.516    0.252    8.03e-01   6.19e+01   1.30e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.224   -0.272    2.496    2.224    1.304    0.920    3.12e-04   2.42e+03   1.29e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.392. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.3133653757e-07
Q_N      =   1.1684793370e-01
Q_NH     =   7.3218954855e-01
Q_NH2    =   1.5096216557e-01
Q_v      =   2.0839429098e-08
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    :    5.5138838737625341e-09     5.4920500792419231e-09     2.1833794520611257e-11     9.9604021502438489e-01    (1):H2+2#<->2H#         1.057   -0.071    3.154   1.69e+05   5.00e+04   3.38e+00 
2    :    4.0705206973788476e-06     4.0705134194473409e-06     7.2779315068704195e-12     9.9999821203918415e-01    (2):N2+2#<->2N#         0.611   -1.616    3.154   3.75e+08   2.98e-04   1.26e+12 
3    :    5.9053250010270919e-06     5.9053104451640776e-06     1.4555863013740839e-11     9.9999753512922473e-01    (3):N#+H#<->NH#+#       1.464    0.054    3.154   1.53e+02   3.87e+02   3.94e-01 
4    :    1.9468863464860481e-07     1.9467407878559109e-07     1.4555863013740839e-11     9.9992523516824694e-01    (4):NH#+H#<->NH2#+#     1.768    0.252    3.154   8.03e-01   6.19e+01   1.30e-02 
5    :    1.5606813856627884e-11     1.0509508428870452e-12     1.4555863013740839e-11     6.7339230962937938e-02    (5):NH2#+H#<->NH3+2#    2.224    0.920    3.154   3.12e-04   2.42e+03   1.29e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.1833794520611257e-11	   -7.2779315068704195e-12	    1.4555863013740839e-11	
Eapp : 	                     3.154	                     3.154	                     3.154	

Elapsed time: 00:00:01.850. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.27e-03	2.27e-03	2.27e-03	2.27e-03	2.27e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-8.32e-07	-8.32e-07	-8.32e-07	-8.32e-07	-8.32e-07	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
-1.72e-06	-1.72e-06	-1.72e-06	-1.72e-06	-1.72e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
5.74e-05	5.74e-05	5.74e-05	5.74e-05	5.74e-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
9.98e-01	9.98e-01	9.98e-01	9.98e-01	9.98e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.27e-03	 2.27e-03	 2.27e-03		(1):H2+2#<->2H#     
  -8.32e-07	-8.32e-07	-8.32e-07		(2):N2+2#<->2N#     
  -1.72e-06	-1.72e-06	-1.72e-06		(3):N#+H#<->NH#+#   
   5.74e-05	 5.74e-05	 5.74e-05		(4):NH#+H#<->NH2#+# 
   9.98e-01	 9.98e-01	 9.98e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.63e-07	-6.63e-07	-6.63e-07	-6.63e-07	-6.63e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.34e-01	-2.34e-01	-2.34e-01	-2.34e-01	-2.34e-01	
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
-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_NH2)
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
-3.02e-01	-3.02e-01	-3.02e-01	-3.02e-01	-3.02e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-4.17e-08	-4.17e-08	-4.17e-08	-4.17e-08	-4.17e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_N  
  -1.46	  -1.46	  -1.46	  -1.46	  -1.46		Q_NH 
  -0.30	  -0.30	  -0.30	  -0.30	  -0.30		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.63e-07	-6.63e-07	-6.63e-07		Q_H  
  -2.34e-01	-2.34e-01	-2.34e-01		Q_N  
  -1.46e+00	-1.46e+00	-1.46e+00		Q_NH 
  -3.02e-01	-3.02e-01	-3.02e-01		Q_NH2
  -4.17e-08	-4.17e-08	-4.17e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_N  
  -1.46	  -1.46	  -1.46		Q_NH 
  -0.30	  -0.30	  -0.30		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
-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_N2)
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
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_NH3)
Elapsed time: 00:00:00.052. 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-02	7.20e-02	7.20e-02	7.20e-02	7.20e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.57	  -0.57	  -0.57	  -0.57	  -0.57		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.73e-01	-5.73e-01	-5.73e-01		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.20e-02	 7.20e-02	 7.20e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.57	  -0.57	  -0.57		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.32e+00	-1.32e+00	-1.32e+00	-1.32e+00	-1.32e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.32	  -1.32	  -1.32	  -1.32	  -1.32		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.32e+00	-1.32e+00	-1.32e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.32	  -1.32	  -1.32		E1

    
Progress : [====================================>>                                                              ]
Ratio    :   145/  401; Percent :  36.15%; Used Time :      00:04:17; Left Time :      00:07:43

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

Run the sample 46 now @ E1/eV: -1.55 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.018    1.127   -1.145    1.059    1.127   -0.068    1.65e+05   5.12e+04   3.21e+00    TST     TST
(2):N2+2#<->2N#        -0.878    2.222   -3.100    0.626    2.222   -1.596    2.86e+08   3.22e-04   8.91e+11    TST     TST
(3):N#+H#<->NH#+#       1.464    1.411    0.052    1.464    1.411    0.052    1.54e+02   3.80e+02   4.04e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.766    1.519    0.248    1.766    1.519    0.248    8.30e-01   5.92e+01   1.40e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.221   -0.266    2.487    2.221    1.310    0.912    3.27e-04   2.19e+03   1.49e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   3.8058603440e-07
Q_N      =   1.1590215642e-01
Q_NH     =   7.2636426606e-01
Q_NH2    =   1.5773317237e-01
Q_v      =   2.4560745467e-08
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.4479657543988561e-09     7.4205428878116837e-09     2.7422866587172372e-11     9.9631807294884833e-01    (1):H2+2#<->2H#         1.059   -0.068    3.138   1.65e+05   5.12e+04   3.21e+00 
2    :    4.3205650307870031e-06     4.3205558898314740e-06     9.1409555290574567e-12     9.9999788431479131e-01    (2):N2+2#<->2N#         0.626   -1.596    3.138   2.86e+08   3.22e-04   8.91e+11 
3    :    6.7735809236700575e-06     6.7735626417589993e-06     1.8281911058114913e-11     9.9999730099761641e-01    (3):N#+H#<->NH#+#       1.464    0.052    3.138   1.54e+02   3.80e+02   4.04e-01 
4    :    2.2937461073984145e-07     2.2935632882878334e-07     1.8281911058114913e-11     9.9992029671026295e-01    (4):NH#+H#<->NH2#+#     1.766    0.248    3.138   8.30e-01   5.92e+01   1.40e-02 
5    :    1.9601302616735319e-11     1.3193915586204030e-12     1.8281911058114913e-11     6.7311422328326528e-02    (5):NH2#+H#<->NH3+2#    2.221    0.912    3.138   3.27e-04   2.19e+03   1.49e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7422866587172372e-11	   -9.1409555290574567e-12	    1.8281911058114913e-11	
Eapp : 	                     3.138	                     3.138	                     3.138	

Elapsed time: 00:00:01.681. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.08e-03	2.08e-03	2.08e-03	2.08e-03	2.08e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-9.84e-07	-9.84e-07	-9.84e-07	-9.84e-07	-9.84e-07	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.88e-06	-1.88e-06	-1.88e-06	-1.88e-06	-1.88e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
6.01e-05	6.01e-05	6.01e-05	6.01e-05	6.01e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.98e-01	9.98e-01	9.98e-01	9.98e-01	9.98e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.08e-03	 2.08e-03	 2.08e-03		(1):H2+2#<->2H#     
  -9.84e-07	-9.84e-07	-9.84e-07		(2):N2+2#<->2N#     
  -1.88e-06	-1.88e-06	-1.88e-06		(3):N#+H#<->NH#+#   
   6.01e-05	 6.01e-05	 6.01e-05		(4):NH#+H#<->NH2#+# 
   9.98e-01	 9.98e-01	 9.98e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.61e-07	-7.61e-07	-7.61e-07	-7.61e-07	-7.61e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.32e-01	-2.32e-01	-2.32e-01	-2.32e-01	-2.32e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-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_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
-3.15e-01	-3.15e-01	-3.15e-01	-3.15e-01	-3.15e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-4.91e-08	-4.91e-08	-4.91e-08	-4.91e-08	-4.91e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_N  
  -1.45	  -1.45	  -1.45	  -1.45	  -1.45		Q_NH 
  -0.32	  -0.32	  -0.32	  -0.32	  -0.32		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.61e-07	-7.61e-07	-7.61e-07		Q_H  
  -2.32e-01	-2.32e-01	-2.32e-01		Q_N  
  -1.45e+00	-1.45e+00	-1.45e+00		Q_NH 
  -3.15e-01	-3.15e-01	-3.15e-01		Q_NH2
  -4.91e-08	-4.91e-08	-4.91e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_N  
  -1.45	  -1.45	  -1.45		Q_NH 
  -0.32	  -0.32	  -0.32		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-5.65e-01	-5.65e-01	-5.65e-01	-5.65e-01	-5.65e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.65e-01	4.65e-01	4.65e-01	4.65e-01	4.65e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.20e-02	7.20e-02	7.20e-02	7.20e-02	7.20e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.57	  -0.57	  -0.57	  -0.57	  -0.57		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.65e-01	-5.65e-01	-5.65e-01		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.20e-02	 7.20e-02	 7.20e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.57	  -0.57	  -0.57		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.32e+00	-1.32e+00	-1.32e+00	-1.32e+00	-1.32e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.32	  -1.32	  -1.32	  -1.32	  -1.32		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.32e+00	-1.32e+00	-1.32e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.32	  -1.32	  -1.32		E1

    
Progress : [====================================================================================>>              ]
Ratio    :   339/  401; Percent :  84.53%; Used Time :      00:09:15; Left Time :      00:01:43

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

Run the sample 47 now @ E1/eV: -1.54 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.017    1.125   -1.142    1.061    1.125   -0.065    1.60e+05   5.25e+04   3.05e+00    TST     TST
(2):N2+2#<->2N#        -0.862    2.218   -3.080    0.642    2.218   -1.576    2.19e+08   3.47e-04   6.31e+11    TST     TST
(3):N#+H#<->NH#+#       1.463    1.412    0.051    1.463    1.412    0.051    1.55e+02   3.72e+02   4.15e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.764    1.521    0.243    1.764    1.521    0.243    8.58e-01   5.66e+01   1.51e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.218   -0.261    2.479    2.218    1.315    0.903    3.42e-04   1.98e+03   1.73e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   4.3699986303e-07
Q_N      =   1.1492411261e-01
Q_NH     =   7.2032805218e-01
Q_NH2    =   1.6474736928e-01
Q_v      =   2.8936529831e-08
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0053472154754075e-08     1.0019054520775254e-08     3.4417633978820861e-11     9.9657654256668471e-01    (1):H2+2#<->2H#         1.061   -0.065    3.122   1.60e+05   5.25e+04   3.05e+00 
2    :    4.5827849452552774e-06     4.5827734727106182e-06     1.1472544659606952e-11     9.9999749659981940e-01    (2):N2+2#<->2N#         0.642   -1.576    3.122   2.19e+08   3.47e-04   6.31e+11 
3    :    7.7640252886164485e-06     7.7640023435271300e-06     2.2945089319213904e-11     9.9999704469157857e-01    (3):N#+H#<->NH#+#       1.463    0.051    3.122   1.55e+02   3.72e+02   4.15e-01 
4    :    2.7004736048724233e-07     2.7002441539792311e-07     2.2945089319213904e-11     9.9991503309168506e-01    (4):NH#+H#<->NH2#+#     1.764    0.243    3.122   8.58e-01   5.66e+01   1.51e-02 
5    :    2.4600338387153574e-11     1.6552490679396681e-12     2.2945089319213904e-11     6.7285621924780020e-02    (5):NH2#+H#<->NH3+2#    2.218    0.903    3.122   3.42e-04   1.98e+03   1.73e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.4417633978820861e-11	   -1.1472544659606952e-11	    2.2945089319213904e-11	
Eapp : 	                     3.122	                     3.122	                     3.122	

Elapsed time: 00:00:01.690. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.91e-03	1.91e-03	1.91e-03	1.91e-03	1.91e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-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 ((3):N#+H#<->NH#+#)
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
-2.07e-06	-2.07e-06	-2.07e-06	-2.07e-06	-2.07e-06	
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
6.29e-05	6.29e-05	6.29e-05	6.29e-05	6.29e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.98e-01	9.98e-01	9.98e-01	9.98e-01	9.98e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.91e-03	 1.91e-03	 1.91e-03		(1):H2+2#<->2H#     
  -1.16e-06	-1.16e-06	-1.16e-06		(2):N2+2#<->2N#     
  -2.07e-06	-2.07e-06	-2.07e-06		(3):N#+H#<->NH#+#   
   6.29e-05	 6.29e-05	 6.29e-05		(4):NH#+H#<->NH2#+# 
   9.98e-01	 9.98e-01	 9.98e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-8.74e-07	-8.74e-07	-8.74e-07	-8.74e-07	-8.74e-07	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.30e-01	-2.30e-01	-2.30e-01	-2.30e-01	-2.30e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.29e-01	-3.29e-01	-3.29e-01	-3.29e-01	-3.29e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-5.79e-08	-5.79e-08	-5.79e-08	-5.79e-08	-5.79e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_N  
  -1.44	  -1.44	  -1.44	  -1.44	  -1.44		Q_NH 
  -0.33	  -0.33	  -0.33	  -0.33	  -0.33		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.74e-07	-8.74e-07	-8.74e-07		Q_H  
  -2.30e-01	-2.30e-01	-2.30e-01		Q_N  
  -1.44e+00	-1.44e+00	-1.44e+00		Q_NH 
  -3.29e-01	-3.29e-01	-3.29e-01		Q_NH2
  -5.79e-08	-5.79e-08	-5.79e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_N  
  -1.44	  -1.44	  -1.44		Q_NH 
  -0.33	  -0.33	  -0.33		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
-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: 00:00:00.047. 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_NH3)
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
7.20e-02	7.20e-02	7.20e-02	7.20e-02	7.20e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.56	  -0.56	  -0.56	  -0.56	  -0.56		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.57e-01	-5.57e-01	-5.57e-01		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.20e-02	 7.20e-02	 7.20e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.56	  -0.56	  -0.56		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.32e+00	-1.32e+00	-1.32e+00	-1.32e+00	-1.32e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.32	  -1.32	  -1.32	  -1.32	  -1.32		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.32e+00	-1.32e+00	-1.32e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.32	  -1.32	  -1.32		E1

    
Progress : [====================>>                                                                              ]
Ratio    :    82/  401; Percent :  20.44%; Used Time :      00:02:40; Left Time :      00:10:38

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

Run the sample 48 now @ E1/eV: -1.53 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.015    1.124   -1.139    1.062    1.124   -0.062    1.56e+05   5.37e+04   2.90e+00    TST     TST
(2):N2+2#<->2N#        -0.847    2.213   -3.060    0.657    2.213   -1.556    1.67e+08   3.74e-04   4.47e+11    TST     TST
(3):N#+H#<->NH#+#       1.463    1.413    0.050    1.463    1.413    0.050    1.56e+02   3.65e+02   4.26e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.763    1.524    0.238    1.763    1.524    0.238    8.87e-01   5.42e+01   1.64e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.216   -0.255    2.470    2.216    1.321    0.895    3.58e-04   1.79e+03   2.00e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.398. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   5.0159041433e-07
Q_N      =   1.1391324072e-01
Q_NH     =   7.1407796858e-01
Q_NH2    =   1.7200825502e-01
Q_v      =   3.4079622250e-08
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.3560675688477820e-08     1.3517511545061927e-08     4.3164143415892676e-11     9.9681696219218863e-01    (1):H2+2#<->2H#         1.062   -0.062    3.106   1.56e+05   5.37e+04   2.90e+00 
2    :    4.8574154650955571e-06     4.8574010770477522e-06     1.4388047805297559e-11     9.9999703792111083e-01    (2):N2+2#<->2N#         0.657   -1.556    3.106   1.67e+08   3.74e-04   4.47e+11 
3    :    8.8927982348978371e-06     8.8927694588022272e-06     2.8776095610595119e-11     9.9999676411239180e-01    (3):N#+H#<->NH#+#       1.463    0.050    3.106   1.56e+02   3.65e+02   4.26e-01 
4    :    3.1769724720372096e-07     3.1766847110811039e-07     2.8776095610595119e-11     9.9990942289911577e-01    (4):NH#+H#<->NH2#+#     1.763    0.238    3.106   8.87e-01   5.42e+01   1.64e-02 
5    :    3.0851199502108141e-11     2.0751038915130200e-12     2.8776095610595119e-11     6.7261692413976421e-02    (5):NH2#+H#<->NH3+2#    2.216    0.895    3.106   3.58e-04   1.79e+03   2.00e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.3164143415892676e-11	   -1.4388047805297559e-11	    2.8776095610595119e-11	
Eapp : 	                     3.106	                     3.106	                     3.106	

Elapsed time: 00:00:01.641. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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 ((2):N2+2#<->2N#)
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
-1.38e-06	-1.38e-06	-1.38e-06	-1.38e-06	-1.38e-06	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-2.27e-06	-2.27e-06	-2.27e-06	-2.27e-06	-2.27e-06	
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
6.58e-05	6.58e-05	6.58e-05	6.58e-05	6.58e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.98e-01	9.98e-01	9.98e-01	9.98e-01	9.98e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.75e-03	 1.75e-03	 1.75e-03		(1):H2+2#<->2H#     
  -1.38e-06	-1.38e-06	-1.38e-06		(2):N2+2#<->2N#     
  -2.27e-06	-2.27e-06	-2.27e-06		(3):N#+H#<->NH#+#   
   6.58e-05	 6.58e-05	 6.58e-05		(4):NH#+H#<->NH2#+# 
   9.98e-01	 9.98e-01	 9.98e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.00e-06	-1.00e-06	-1.00e-06	-1.00e-06	-1.00e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.28e-01	-2.28e-01	-2.28e-01	-2.28e-01	-2.28e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.43e+00	-1.43e+00	-1.43e+00	-1.43e+00	-1.43e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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_v)
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
-6.82e-08	-6.82e-08	-6.82e-08	-6.82e-08	-6.82e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_N  
  -1.43	  -1.43	  -1.43	  -1.43	  -1.43		Q_NH 
  -0.34	  -0.34	  -0.34	  -0.34	  -0.34		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e-06	-1.00e-06	-1.00e-06		Q_H  
  -2.28e-01	-2.28e-01	-2.28e-01		Q_N  
  -1.43e+00	-1.43e+00	-1.43e+00		Q_NH 
  -3.44e-01	-3.44e-01	-3.44e-01		Q_NH2
  -6.82e-08	-6.82e-08	-6.82e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_N  
  -1.43	  -1.43	  -1.43		Q_NH 
  -0.34	  -0.34	  -0.34		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-5.49e-01	-5.49e-01	-5.49e-01	-5.49e-01	-5.49e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
7.20e-02	7.20e-02	7.20e-02	7.20e-02	7.20e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.55	  -0.55	  -0.55	  -0.55	  -0.55		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.49e-01	-5.49e-01	-5.49e-01		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.20e-02	 7.20e-02	 7.20e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.55	  -0.55	  -0.55		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.31e+00	-1.31e+00	-1.31e+00	-1.31e+00	-1.31e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.31	  -1.31	  -1.31	  -1.31	  -1.31		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.31e+00	-1.31e+00	-1.31e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.31	  -1.31	  -1.31		E1

    
Progress : [========================================================================================>>          ]
Ratio    :   356/  401; Percent :  88.77%; Used Time :      00:09:39; Left Time :      00:01:14

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

Run the sample 49 now @ E1/eV: -1.52 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.013    1.123   -1.136    1.064    1.123   -0.059    1.51e+05   5.50e+04   2.75e+00    TST     TST
(2):N2+2#<->2N#        -0.831    2.209   -3.040    0.673    2.209   -1.536    1.28e+08   4.04e-04   3.17e+11    TST     TST
(3):N#+H#<->NH#+#       1.462    1.414    0.048    1.462    1.414    0.048    1.57e+02   3.58e+02   4.37e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.761    1.527    0.234    1.761    1.527    0.234    9.17e-01   5.18e+01   1.77e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.213   -0.249    2.462    2.213    1.327    0.886    3.74e-04   1.61e+03   2.32e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   5.7550764075e-07
Q_N      =   1.1286904424e-01
Q_NH     =   7.0761144455e-01
Q_NH2    =   1.7951889558e-01
Q_v      =   4.0121827544e-08
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.8277710753214466e-08     1.8223619325549218e-08     5.4091427665248344e-11     9.9704057973147786e-01    (1):H2+2#<->2H#         1.064   -0.059    3.090   1.51e+05   5.50e+04   2.75e+00 
2    :    5.1446548652721450e-06     5.1446368347962570e-06     1.8030475888416112e-11     9.9999649529922596e-01    (2):N2+2#<->2N#         0.673   -1.536    3.090   1.28e+08   4.04e-04   3.17e+11 
3    :    1.0177977035309594e-05     1.0177940974357817e-05     3.6060951776832225e-11     9.9999645696274886e-01    (3):N#+H#<->NH#+#       1.462    0.048    3.090   1.57e+02   3.58e+02   4.37e-01 
4    :    3.7346921894519326e-07     3.7343315799341638e-07     3.6060951776832225e-11     9.9990344330952174e-01    (4):NH#+H#<->NH2#+#     1.761    0.234    3.090   9.17e-01   5.18e+01   1.77e-02 
5    :    3.8660462169172601e-11     2.5995103923403765e-12     3.6060951776832225e-11     6.7239506371271351e-02    (5):NH2#+H#<->NH3+2#    2.213    0.886    3.090   3.74e-04   1.61e+03   2.32e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.4091427665248344e-11	   -1.8030475888416112e-11	    3.6060951776832225e-11	
Eapp : 	                     3.090	                     3.090	                     3.090	

Elapsed time: 00:00:01.679. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.60e-03	1.60e-03	1.60e-03	1.60e-03	1.60e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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-06	-1.63e-06	-1.63e-06	-1.63e-06	-1.63e-06	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.052. 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-06	-2.49e-06	-2.49e-06	-2.49e-06	-2.49e-06	
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
6.87e-05	6.87e-05	6.87e-05	6.87e-05	6.87e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.98e-01	9.98e-01	9.98e-01	9.98e-01	9.98e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.60e-03	 1.60e-03	 1.60e-03		(1):H2+2#<->2H#     
  -1.63e-06	-1.63e-06	-1.63e-06		(2):N2+2#<->2N#     
  -2.49e-06	-2.49e-06	-2.49e-06		(3):N#+H#<->NH#+#   
   6.87e-05	 6.87e-05	 6.87e-05		(4):NH#+H#<->NH2#+# 
   9.98e-01	 9.98e-01	 9.98e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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-06	-1.15e-06	-1.15e-06	-1.15e-06	-1.15e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.26e-01	-2.26e-01	-2.26e-01	-2.26e-01	-2.26e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-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_NH2)
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
-3.59e-01	-3.59e-01	-3.59e-01	-3.59e-01	-3.59e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-8.02e-08	-8.02e-08	-8.02e-08	-8.02e-08	-8.02e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_N  
  -1.42	  -1.42	  -1.42	  -1.42	  -1.42		Q_NH 
  -0.36	  -0.36	  -0.36	  -0.36	  -0.36		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.15e-06	-1.15e-06	-1.15e-06		Q_H  
  -2.26e-01	-2.26e-01	-2.26e-01		Q_N  
  -1.42e+00	-1.42e+00	-1.42e+00		Q_NH 
  -3.59e-01	-3.59e-01	-3.59e-01		Q_NH2
  -8.02e-08	-8.02e-08	-8.02e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_N  
  -1.42	  -1.42	  -1.42		Q_NH 
  -0.36	  -0.36	  -0.36		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.65e-01	4.65e-01	4.65e-01	4.65e-01	4.65e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.20e-02	7.20e-02	7.20e-02	7.20e-02	7.20e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.54	  -0.54	  -0.54	  -0.54	  -0.54		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.40e-01	-5.40e-01	-5.40e-01		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.20e-02	 7.20e-02	 7.20e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.54	  -0.54	  -0.54		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.31e+00	-1.31e+00	-1.31e+00	-1.31e+00	-1.31e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.31	  -1.31	  -1.31	  -1.31	  -1.31		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.31e+00	-1.31e+00	-1.31e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.31	  -1.31	  -1.31		E1

    
Progress : [=============================================================================================>>     ]
Ratio    :   374/  401; Percent :  93.26%; Used Time :      00:10:06; Left Time :      00:00:44

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

Run the sample 50 now @ E1/eV: -1.51 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.012    1.121   -1.133    1.065    1.121   -0.056    1.47e+05   5.63e+04   2.61e+00    TST     TST
(2):N2+2#<->2N#        -0.816    2.204   -3.020    0.689    2.204   -1.516    9.77e+07   4.36e-04   2.24e+11    TST     TST
(3):N#+H#<->NH#+#       1.462    1.416    0.047    1.462    1.416    0.047    1.58e+02   3.52e+02   4.49e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.759    1.529    0.230    1.759    1.529    0.230    9.48e-01   4.96e+01   1.91e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.211   -0.243    2.454    2.211    1.333    0.878    3.92e-04   1.46e+03   2.68e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   6.6005677981e-07
Q_N      =   1.1179109730e-01
Q_NH     =   7.0092631522e-01
Q_NH2    =   1.8728188020e-01
Q_v      =   4.7217000464e-08
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.4616470080668755e-08     2.4548739303861985e-08     6.7730776806769159e-11     9.9724855852261463e-01    (1):H2+2#<->2H#         1.065   -0.056    3.074   1.47e+05   5.63e+04   2.61e+00 
2    :    5.4446597462454456e-06     5.4446371693198430e-06     2.2576925602256384e-11     9.9999585338172547e-01    (2):N2+2#<->2N#         0.689   -1.516    3.074   9.77e+07   4.36e-04   2.24e+11 
3    :    1.1639774385321114e-05     1.1639729231469911e-05     4.5153851204512768e-11     9.9999612072797039e-01    (3):N#+H#<->NH#+#       1.462    0.047    3.074   1.58e+02   3.52e+02   4.49e-01 
4    :    4.3868502980982114e-07     4.3863987595861666e-07     4.5153851204512768e-11     9.9989706999752404e-01    (4):NH#+H#<->NH2#+#     1.759    0.230    3.074   9.48e-01   4.96e+01   1.91e-02 
5    :    4.8407770497688036e-11     3.2539192931752687e-12     4.5153851204512768e-11     6.7218945630447419e-02    (5):NH2#+H#<->NH3+2#    2.211    0.878    3.074   3.92e-04   1.46e+03   2.68e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.7730776806769159e-11	   -2.2576925602256384e-11	    4.5153851204512768e-11	
Eapp : 	                     3.074	                     3.074	                     3.074	

Elapsed time: 00:00:01.738. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.46e-03	1.46e-03	1.46e-03	1.46e-03	1.46e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-1.93e-06	-1.93e-06	-1.93e-06	-1.93e-06	-1.93e-06	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-2.74e-06	-2.74e-06	-2.74e-06	-2.74e-06	-2.74e-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
7.16e-05	7.16e-05	7.16e-05	7.16e-05	7.16e-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
9.98e-01	9.98e-01	9.98e-01	9.98e-01	9.98e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.46e-03	 1.46e-03	 1.46e-03		(1):H2+2#<->2H#     
  -1.93e-06	-1.93e-06	-1.93e-06		(2):N2+2#<->2N#     
  -2.74e-06	-2.74e-06	-2.74e-06		(3):N#+H#<->NH#+#   
   7.16e-05	 7.16e-05	 7.16e-05		(4):NH#+H#<->NH2#+# 
   9.98e-01	 9.98e-01	 9.98e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.32e-06	-1.32e-06	-1.32e-06	-1.32e-06	-1.32e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
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
-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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_v)
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
-9.44e-08	-9.44e-08	-9.44e-08	-9.44e-08	-9.44e-08	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		Q_N  
  -1.40	  -1.40	  -1.40	  -1.40	  -1.40		Q_NH 
  -0.37	  -0.37	  -0.37	  -0.37	  -0.37		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.32e-06	-1.32e-06	-1.32e-06		Q_H  
  -2.24e-01	-2.24e-01	-2.24e-01		Q_N  
  -1.40e+00	-1.40e+00	-1.40e+00		Q_NH 
  -3.75e-01	-3.75e-01	-3.75e-01		Q_NH2
  -9.44e-08	-9.44e-08	-9.44e-08		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.22	  -0.22	  -0.22		Q_N  
  -1.40	  -1.40	  -1.40		Q_NH 
  -0.37	  -0.37	  -0.37		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-5.32e-01	-5.32e-01	-5.32e-01	-5.32e-01	-5.32e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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_NH3)
Elapsed time: 00:00:00.052. 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-02	7.20e-02	7.20e-02	7.20e-02	7.20e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.53	  -0.53	  -0.53	  -0.53	  -0.53		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.32e-01	-5.32e-01	-5.32e-01		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.20e-02	 7.20e-02	 7.20e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.53	  -0.53	  -0.53		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.30e+00	-1.30e+00	-1.30e+00	-1.30e+00	-1.30e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.30	  -1.30	  -1.30	  -1.30	  -1.30		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.30e+00	-1.30e+00	-1.30e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.30	  -1.30	  -1.30		E1

    
Progress : [============================================================>>                                      ]
Ratio    :   243/  401; Percent :  60.59%; Used Time :      00:06:46; Left Time :      00:04:29

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

Run the sample 51 now @ E1/eV: -1.5 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.010    1.120   -1.130    1.067    1.120   -0.053    1.43e+05   5.77e+04   2.48e+00    TST     TST
(2):N2+2#<->2N#        -0.800    2.200   -3.000    0.704    2.200   -1.496    7.46e+07   4.70e-04   1.59e+11    TST     TST
(3):N#+H#<->NH#+#       1.462    1.417    0.045    1.462    1.417    0.045    1.59e+02   3.45e+02   4.60e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.757    1.532    0.225    1.757    1.532    0.225    9.80e-01   4.75e+01   2.07e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.208   -0.237    2.445    2.208    1.339    0.869    4.10e-04   1.32e+03   3.11e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   7.5671820131e-07
Q_N      =   1.1067905046e-01
Q_NH     =   6.9402086021e-01
Q_NH2    =   1.9529927707e-01
Q_v      =   5.5544612505e-08
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.3126951514690455e-08     3.3042212204096526e-08     8.4739310593931977e-11     9.9744198283514396e-01    (1):H2+2#<->2H#         1.067   -0.053    3.058   1.43e+05   5.77e+04   2.48e+00 
2    :    5.7575399893532234e-06     5.7575117429163592e-06     2.8246436864643991e-11     9.9999509400943509e-01    (2):N2+2#<->2N#         0.704   -1.496    3.058   7.46e+07   4.70e-04   1.59e+11 
3    :    1.3300751321274643e-05     1.3300694828400912e-05     5.6492873729287982e-11     9.9999575265544294e-01    (3):N#+H#<->NH#+#       1.462    0.045    3.058   1.59e+02   3.45e+02   4.60e-01 
4    :    5.1486828262588902e-07     5.1481178975215977e-07     5.6492873729287982e-11     9.9989027703660216e-01    (4):NH#+H#<->NH2#+#     1.757    0.225    3.058   9.80e-01   4.75e+01   2.07e-02 
5    :    6.0562679796349353e-11     4.0698060670613745e-12     5.6492873729287982e-11     6.7199900677226920e-02    (5):NH2#+H#<->NH3+2#    2.208    0.869    3.058   4.10e-04   1.32e+03   3.11e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.4739310593931977e-11	   -2.8246436864643991e-11	    5.6492873729287982e-11	
Eapp : 	                     3.058	                     3.058	                     3.058	

Elapsed time: 00:00:01.739. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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 ((2):N2+2#<->2N#)
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
-2.28e-06	-2.28e-06	-2.28e-06	-2.28e-06	-2.28e-06	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-3.01e-06	-3.01e-06	-3.01e-06	-3.01e-06	-3.01e-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
7.46e-05	7.46e-05	7.46e-05	7.46e-05	7.46e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.039. 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	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.34e-03	 1.34e-03	 1.34e-03		(1):H2+2#<->2H#     
  -2.28e-06	-2.28e-06	-2.28e-06		(2):N2+2#<->2N#     
  -3.01e-06	-3.01e-06	-3.01e-06		(3):N#+H#<->NH#+#   
   7.46e-05	 7.46e-05	 7.46e-05		(4):NH#+H#<->NH2#+# 
   9.99e-01	 9.99e-01	 9.99e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.51e-06	-1.51e-06	-1.51e-06	-1.51e-06	-1.51e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.21e-01	-2.21e-01	-2.21e-01	-2.21e-01	-2.21e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	
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
-3.91e-01	-3.91e-01	-3.91e-01	-3.91e-01	-3.91e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.11e-07	-1.11e-07	-1.11e-07	-1.11e-07	-1.11e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		Q_N  
  -1.39	  -1.39	  -1.39	  -1.39	  -1.39		Q_NH 
  -0.39	  -0.39	  -0.39	  -0.39	  -0.39		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.51e-06	-1.51e-06	-1.51e-06		Q_H  
  -2.21e-01	-2.21e-01	-2.21e-01		Q_N  
  -1.39e+00	-1.39e+00	-1.39e+00		Q_NH 
  -3.91e-01	-3.91e-01	-3.91e-01		Q_NH2
  -1.11e-07	-1.11e-07	-1.11e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.22	  -0.22	  -0.22		Q_N  
  -1.39	  -1.39	  -1.39		Q_NH 
  -0.39	  -0.39	  -0.39		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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-01	-5.23e-01	-5.23e-01	-5.23e-01	-5.23e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
7.19e-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.52	  -0.52	  -0.52	  -0.52	  -0.52		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.23e-01	-5.23e-01	-5.23e-01		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.52	  -0.52	  -0.52		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.30e+00	-1.30e+00	-1.30e+00	-1.30e+00	-1.30e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.30	  -1.30	  -1.30	  -1.30	  -1.30		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.30e+00	-1.30e+00	-1.30e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.30	  -1.30	  -1.30		E1

    
Progress : [============================================================================================>>      ]
Ratio    :   369/  401; Percent :  92.01%; Used Time :      00:09:59; Left Time :      00:00:53

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

Run the sample 52 now @ E1/eV: -1.49 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.009    1.118   -1.127    1.069    1.118   -0.050    1.39e+05   5.91e+04   2.36e+00    TST     TST
(2):N2+2#<->2N#        -0.784    2.196   -2.980    0.720    2.196   -1.476    5.70e+07   5.07e-04   1.12e+11    TST     TST
(3):N#+H#<->NH#+#       1.461    1.418    0.043    1.461    1.418    0.043    1.60e+02   3.38e+02   4.72e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.755    1.534    0.221    1.755    1.534    0.221    1.01e+00   4.54e+01   2.23e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.205   -0.231    2.437    2.205    1.345    0.861    4.29e-04   1.19e+03   3.60e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.385. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   8.6716960897e-07
Q_N      =   1.0953263644e-01
Q_NH     =   6.8689384214e-01
Q_NH2    =   2.0357258893e-01
Q_v      =   6.5313871824e-08
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.4542752441409162e-08     4.4436823675694536e-08     1.0592876571462286e-10     9.9762186304373623e-01    (1):H2+2#<->2H#         1.069   -0.050    3.041   1.39e+05   5.91e+04   2.36e+00 
2    :    6.0833536452987497e-06     6.0833183357101787e-06     3.5309588571540955e-11     9.9999419570345072e-01    (2):N2+2#<->2N#         0.720   -1.476    3.041   5.70e+07   5.07e-04   1.12e+11 
3    :    1.5186044953917443e-05     1.5185974334740299e-05     7.0619177143081910e-11     9.9999534973211546e-01    (3):N#+H#<->NH#+#       1.461    0.043    3.041   1.60e+02   3.38e+02   4.72e-01 
4    :    6.0377258323930980e-07     6.0370196406216668e-07     7.0619177143081910e-11     9.9988303679381363e-01    (4):NH#+H#<->NH2#+#     1.755    0.221    3.041   1.01e+00   4.54e+01   2.23e-02 
5    :    7.5705226089364095e-11     5.0860489462821898e-12     7.0619177143081910e-11     6.7182270088969903e-02    (5):NH2#+H#<->NH3+2#    2.205    0.861    3.041   4.29e-04   1.19e+03   3.60e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0592876571462286e-10	   -3.5309588571540955e-11	    7.0619177143081910e-11	
Eapp : 	                     3.041	                     3.041	                     3.041	

Elapsed time: 00:00:01.613. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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 ((2):N2+2#<->2N#)
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
-2.70e-06	-2.70e-06	-2.70e-06	-2.70e-06	-2.70e-06	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
-3.30e-06	-3.30e-06	-3.30e-06	-3.30e-06	-3.30e-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
7.76e-05	7.76e-05	7.76e-05	7.76e-05	7.76e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.22e-03	 1.22e-03	 1.22e-03		(1):H2+2#<->2H#     
  -2.70e-06	-2.70e-06	-2.70e-06		(2):N2+2#<->2N#     
  -3.30e-06	-3.30e-06	-3.30e-06		(3):N#+H#<->NH#+#   
   7.76e-05	 7.76e-05	 7.76e-05		(4):NH#+H#<->NH2#+# 
   9.99e-01	 9.99e-01	 9.99e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.73e-06	-1.73e-06	-1.73e-06	-1.73e-06	-1.73e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-01	-2.19e-01	-2.19e-01	-2.19e-01	-2.19e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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 intermediate of species (Q_NH2)
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
-4.07e-01	-4.07e-01	-4.07e-01	-4.07e-01	-4.07e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.31e-07	-1.31e-07	-1.31e-07	-1.31e-07	-1.31e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		Q_N  
  -1.37	  -1.37	  -1.37	  -1.37	  -1.37		Q_NH 
  -0.41	  -0.41	  -0.41	  -0.41	  -0.41		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.73e-06	-1.73e-06	-1.73e-06		Q_H  
  -2.19e-01	-2.19e-01	-2.19e-01		Q_N  
  -1.37e+00	-1.37e+00	-1.37e+00		Q_NH 
  -4.07e-01	-4.07e-01	-4.07e-01		Q_NH2
  -1.31e-07	-1.31e-07	-1.31e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.22	  -0.22	  -0.22		Q_N  
  -1.37	  -1.37	  -1.37		Q_NH 
  -0.41	  -0.41	  -0.41		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-5.13e-01	-5.13e-01	-5.13e-01	-5.13e-01	-5.13e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
7.19e-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.51	  -0.51	  -0.51	  -0.51	  -0.51		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.13e-01	-5.13e-01	-5.13e-01		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.51	  -0.51	  -0.51		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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    :   342/  401; Percent :  85.28%; Used Time :      00:09:18; Left Time :      00:01:38

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

Run the sample 53 now @ E1/eV: -1.48 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.007    1.117   -1.124    1.070    1.117   -0.047    1.35e+05   6.05e+04   2.24e+00    TST     TST
(2):N2+2#<->2N#        -0.769    2.191   -2.960    0.735    2.191   -1.456    4.36e+07   5.47e-04   7.97e+10    TST     TST
(3):N#+H#<->NH#+#       1.461    1.419    0.042    1.461    1.419    0.042    1.61e+02   3.32e+02   4.85e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.753    1.537    0.216    1.753    1.537    0.216    1.05e+00   4.34e+01   2.41e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.203   -0.225    2.428    2.203    1.351    0.852    4.49e-04   1.08e+03   4.16e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   9.9331084906e-07
Q_N      =   1.0835167585e-01
Q_NH     =   6.7954454490e-01
Q_NH2    =   2.1210270917e-01
Q_v      =   7.6768477669e-08
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.9841248971079267e-08     5.9708948376748058e-08     1.3230059433120634e-10     9.9778914049078182e-01    (1):H2+2#<->2H#         1.070   -0.047    3.025   1.35e+05   6.05e+04   2.24e+00 
2    :    6.4221018163971650e-06     6.4220577161990547e-06     4.4100198110402116e-11     9.9999313305840187e-01    (2):N2+2#<->2N#         0.735   -1.456    3.025   4.36e+07   5.47e-04   7.97e+10 
3    :    1.7323611054888262e-05     1.7323522854492039e-05     8.8200396220804231e-11     9.9999490865986651e-01    (3):N#+H#<->NH#+#       1.461    0.042    3.025   1.61e+02   3.32e+02   4.85e-01 
4    :    7.0741311510962716e-07     7.0732491471340635e-07     8.8200396220804231e-11     9.9987531981760458e-01    (4):NH#+H#<->NH2#+#     1.753    0.216    3.025   1.05e+00   4.34e+01   2.41e-02 
5    :    9.4551005259766292e-11     6.3506090389620619e-12     8.8200396220804231e-11     6.7165960018242099e-02    (5):NH2#+H#<->NH3+2#    2.203    0.852    3.025   4.49e-04   1.08e+03   4.16e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3230059433120634e-10	   -4.4100198110402116e-11	    8.8200396220804231e-11	
Eapp : 	                     3.025	                     3.025	                     3.025	

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: 00:00:00.049. 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 ((2):N2+2#<->2N#)
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
-3.19e-06	-3.19e-06	-3.19e-06	-3.19e-06	-3.19e-06	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-3.63e-06	-3.63e-06	-3.63e-06	-3.63e-06	-3.63e-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
8.06e-05	8.06e-05	8.06e-05	8.06e-05	8.06e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.11e-03	 1.11e-03	 1.11e-03		(1):H2+2#<->2H#     
  -3.19e-06	-3.19e-06	-3.19e-06		(2):N2+2#<->2N#     
  -3.63e-06	-3.63e-06	-3.63e-06		(3):N#+H#<->NH#+#   
   8.06e-05	 8.06e-05	 8.06e-05		(4):NH#+H#<->NH2#+# 
   9.99e-01	 9.99e-01	 9.99e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.99e-06	-1.99e-06	-1.99e-06	-1.99e-06	-1.99e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.17e-01	-2.17e-01	-2.17e-01	-2.17e-01	-2.17e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.36e+00	-1.36e+00	-1.36e+00	-1.36e+00	-1.36e+00	
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
-4.24e-01	-4.24e-01	-4.24e-01	-4.24e-01	-4.24e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.54e-07	-1.54e-07	-1.54e-07	-1.54e-07	-1.54e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		Q_N  
  -1.36	  -1.36	  -1.36	  -1.36	  -1.36		Q_NH 
  -0.42	  -0.42	  -0.42	  -0.42	  -0.42		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.99e-06	-1.99e-06	-1.99e-06		Q_H  
  -2.17e-01	-2.17e-01	-2.17e-01		Q_N  
  -1.36e+00	-1.36e+00	-1.36e+00		Q_NH 
  -4.24e-01	-4.24e-01	-4.24e-01		Q_NH2
  -1.54e-07	-1.54e-07	-1.54e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.22	  -0.22	  -0.22		Q_N  
  -1.36	  -1.36	  -1.36		Q_NH 
  -0.42	  -0.42	  -0.42		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-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_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
4.65e-01	4.65e-01	4.65e-01	4.65e-01	4.65e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.19e-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.04e-01	-5.04e-01	-5.04e-01		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.50	  -0.50	  -0.50		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.29e+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    :    96/  401; Percent :  23.94%; Used Time :      00:03:02; Left Time :      00:09:52

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

Run the sample 54 now @ E1/eV: -1.47 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.005    1.116   -1.121    1.072    1.116   -0.044    1.32e+05   6.20e+04   2.12e+00    TST     TST
(2):N2+2#<->2N#        -0.753    2.187   -2.940    0.751    2.187   -1.436    3.33e+07   5.90e-04   5.64e+10    TST     TST
(3):N#+H#<->NH#+#       1.461    1.420    0.041    1.461    1.420    0.041    1.62e+02   3.26e+02   4.97e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.751    1.539    0.211    1.751    1.539    0.211    1.08e+00   4.16e+01   2.61e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.200   -0.219    2.420    2.200    1.357    0.844    4.70e-04   9.74e+02   4.82e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   1.1372916024e-06
Q_N      =   1.0713608285e-01
Q_NH     =   6.7197281099e-01
Q_NH2    =   2.2088987868e-01
Q_v      =   9.0192102018e-08
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.0323090686009078e-08     8.0158001999377328e-08     1.6508868663174748e-10     9.9794469205278602e-01    (1):H2+2#<->2H#         1.072   -0.044    3.009   1.32e+05   6.20e+04   2.12e+00 
2    :    6.7737236011735609e-06     6.7736685716113499e-06     5.5029562210582492e-11     9.9999187602484974e-01    (2):N2+2#<->2N#         0.751   -1.436    3.009   3.33e+07   5.90e-04   5.64e+10 
3    :    1.9744481365435223e-05     1.9744371306310801e-05     1.1005912442116498e-10     9.9999442582854503e-01    (3):N#+H#<->NH#+#       1.461    0.041    3.009   1.62e+02   3.26e+02   4.97e-01 
4    :    8.2810196088897873e-07     8.2799190176455757e-07     1.1005912442116498e-10     9.9986709471826030e-01    (4):NH#+H#<->NH2#+#     1.751    0.211    3.009   1.08e+00   4.16e+01   2.61e-02 
5    :    1.1798169982713292e-10     7.9225754059679261e-12     1.1005912442116498e-10     6.7150883718204643e-02    (5):NH2#+H#<->NH3+2#    2.200    0.844    3.009   4.70e-04   9.74e+02   4.82e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6508868663174748e-10	   -5.5029562210582492e-11	    1.1005912442116498e-10	
Eapp : 	                     3.009	                     3.009	                     3.009	

Elapsed time: 00:00:01.617. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.01e-03	1.01e-03	1.01e-03	1.01e-03	1.01e-03	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-3.77e-06	-3.77e-06	-3.77e-06	-3.77e-06	-3.77e-06	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-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: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.36e-05	8.36e-05	8.36e-05	8.36e-05	8.36e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.01e-03	 1.01e-03	 1.01e-03		(1):H2+2#<->2H#     
  -3.77e-06	-3.77e-06	-3.77e-06		(2):N2+2#<->2N#     
  -3.98e-06	-3.98e-06	-3.98e-06		(3):N#+H#<->NH#+#   
   8.36e-05	 8.36e-05	 8.36e-05		(4):NH#+H#<->NH2#+# 
   9.99e-01	 9.99e-01	 9.99e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.27e-06	-2.27e-06	-2.27e-06	-2.27e-06	-2.27e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
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
-1.34e+00	-1.34e+00	-1.34e+00	-1.34e+00	-1.34e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.42e-01	-4.42e-01	-4.42e-01	-4.42e-01	-4.42e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.80e-07	-1.80e-07	-1.80e-07	-1.80e-07	-1.80e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		Q_N  
  -1.34	  -1.34	  -1.34	  -1.34	  -1.34		Q_NH 
  -0.44	  -0.44	  -0.44	  -0.44	  -0.44		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.27e-06	-2.27e-06	-2.27e-06		Q_H  
  -2.14e-01	-2.14e-01	-2.14e-01		Q_N  
  -1.34e+00	-1.34e+00	-1.34e+00		Q_NH 
  -4.42e-01	-4.42e-01	-4.42e-01		Q_NH2
  -1.80e-07	-1.80e-07	-1.80e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.21	  -0.21	  -0.21		Q_N  
  -1.34	  -1.34	  -1.34		Q_NH 
  -0.44	  -0.44	  -0.44		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-4.94e-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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.65e-01	4.65e-01	4.65e-01	4.65e-01	4.65e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.19e-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.94e-01	-4.94e-01	-4.94e-01		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.49	  -0.49	  -0.49		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.28e+00	-1.28e+00	-1.28e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.28	  -1.28	  -1.28		E1

    
Progress : [====================================================================================>>              ]
Ratio    :   340/  401; Percent :  84.78%; Used Time :      00:09:16; Left Time :      00:01:41

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

Run the sample 55 now @ E1/eV: -1.46 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.004    1.114   -1.118    1.074    1.114   -0.041    1.28e+05   6.35e+04   2.02e+00    TST     TST
(2):N2+2#<->2N#        -0.738    2.182   -2.920    0.767    2.182   -1.416    2.55e+07   6.37e-04   4.00e+10    TST     TST
(3):N#+H#<->NH#+#       1.460    1.421    0.039    1.460    1.421    0.039    1.63e+02   3.20e+02   5.10e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.749    1.542    0.207    1.749    1.542    0.207    1.12e+00   3.98e+01   2.82e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.197   -0.214    2.411    2.197    1.362    0.835    4.91e-04   8.80e+02   5.58e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   1.3015422619e-06
Q_N      =   1.0588587054e-01
Q_NH     =   6.6417907778e-01
Q_NH2    =   2.2993364422e-01
Q_v      =   1.0591470385e-07
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0771706397270974e-07     1.0751125268676738e-07     2.0581128594236709e-10     9.9808933442528192e-01    (1):H2+2#<->2H#         1.074   -0.041    2.993   1.28e+05   6.35e+04   2.02e+00 
2    :    7.1380911774782559e-06     7.1380225737162745e-06     6.8603761980789029e-11     9.9999038906056603e-01    (2):N2+2#<->2N#         0.767   -1.416    2.993   2.55e+07   6.37e-04   4.00e+10 
3    :    2.2483035309646450e-05     2.2482898102122489e-05     1.3720752396157806e-10     9.9999389728646193e-01    (3):N#+H#<->NH#+#       1.460    0.039    2.993   1.63e+02   3.20e+02   5.10e-01 
4    :    9.6848751483536289e-07     9.6835030731140125e-07     1.3720752396157806e-10     9.9985832804051700e-01    (4):NH#+H#<->NH2#+#     1.749    0.207    2.993   1.12e+00   3.98e+01   2.82e-02 
5    :    1.4708217416841035e-10     9.8746502068323017e-12     1.3720752396157806e-10     6.7136961108052035e-02    (5):NH2#+H#<->NH3+2#    2.197    0.835    2.993   4.91e-04   8.80e+02   5.58e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0581128594236709e-10	   -6.8603761980789029e-11	    1.3720752396157806e-10	
Eapp : 	                     2.993	                     2.993	                     2.993	

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: 00:00:00.049. 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 barrier of reaction ((2):N2+2#<->2N#)
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
-4.46e-06	-4.46e-06	-4.46e-06	-4.46e-06	-4.46e-06	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-4.38e-06	-4.38e-06	-4.38e-06	-4.38e-06	-4.38e-06	
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
8.66e-05	8.66e-05	8.66e-05	8.66e-05	8.66e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.23e-04	 9.23e-04	 9.23e-04		(1):H2+2#<->2H#     
  -4.46e-06	-4.46e-06	-4.46e-06		(2):N2+2#<->2N#     
  -4.38e-06	-4.38e-06	-4.38e-06		(3):N#+H#<->NH#+#   
   8.66e-05	 8.66e-05	 8.66e-05		(4):NH#+H#<->NH2#+# 
   9.99e-01	 9.99e-01	 9.99e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.60e-06	-2.60e-06	-2.60e-06	-2.60e-06	-2.60e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.12e-01	-2.12e-01	-2.12e-01	-2.12e-01	-2.12e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.33e+00	-1.33e+00	-1.33e+00	-1.33e+00	-1.33e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.60e-01	-4.60e-01	-4.60e-01	-4.60e-01	-4.60e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.12e-07	-2.12e-07	-2.12e-07	-2.12e-07	-2.12e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		Q_N  
  -1.33	  -1.33	  -1.33	  -1.33	  -1.33		Q_NH 
  -0.46	  -0.46	  -0.46	  -0.46	  -0.46		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.60e-06	-2.60e-06	-2.60e-06		Q_H  
  -2.12e-01	-2.12e-01	-2.12e-01		Q_N  
  -1.33e+00	-1.33e+00	-1.33e+00		Q_NH 
  -4.60e-01	-4.60e-01	-4.60e-01		Q_NH2
  -2.12e-07	-2.12e-07	-2.12e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.21	  -0.21	  -0.21		Q_N  
  -1.33	  -1.33	  -1.33		Q_NH 
  -0.46	  -0.46	  -0.46		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-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_N2)
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
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_NH3)
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
7.19e-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.83e-01	-4.83e-01	-4.83e-01		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.48	  -0.48	  -0.48		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.28e+00	-1.28e+00	-1.28e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.28	  -1.28	  -1.28		E1

    
Progress : [====================================================================================>>              ]
Ratio    :   337/  401; Percent :  84.03%; Used Time :      00:09:12; Left Time :      00:01:46

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

Run the sample 56 now @ E1/eV: -1.45 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.002    1.113   -1.115    1.075    1.113   -0.038    1.25e+05   6.50e+04   1.92e+00    TST     TST
(2):N2+2#<->2N#        -0.722    2.178   -2.900    0.782    2.178   -1.396    1.94e+07   6.87e-04   2.83e+10    TST     TST
(3):N#+H#<->NH#+#       1.460    1.422    0.037    1.460    1.422    0.037    1.64e+02   3.14e+02   5.24e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.747    1.545    0.203    1.747    1.545    0.203    1.16e+00   3.80e+01   3.04e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.195   -0.208    2.402    2.195    1.368    0.827    5.14e-04   7.96e+02   6.46e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   1.4888083268e-06
Q_N      =   1.0460115626e-01
Q_NH     =   6.5616441202e-01
Q_NH2    =   2.3923281859e-01
Q_v      =   1.2431979590e-07
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.4431822317239150e-07     1.4406188920561442e-07     2.5633396677710637e-10     9.9822382814074073e-01    (1):H2+2#<->2H#         1.075   -0.038    2.977   1.25e+05   6.50e+04   1.92e+00 
2    :    7.5150051072304582e-06     7.5149196625748654e-06     8.5444655592368784e-11     9.9998863012674333e-01    (2):N2+2#<->2N#         0.782   -1.396    2.977   1.94e+07   6.87e-04   2.83e+10 
3    :    2.5577285590950149e-05     2.5577114701638964e-05     1.7088931118473757e-10     9.9999331870809449e-01    (3):N#+H#<->NH#+#       1.460    0.037    2.977   1.64e+02   3.14e+02   5.24e-01 
4    :    1.1315983460506947e-06     1.1314274567395099e-06     1.7088931118473757e-10     9.9984898412782142e-01    (4):NH#+H#<->NH2#+#     1.747    0.203    2.977   1.16e+00   3.80e+01   3.04e-02 
5    :    1.8318547467153870e-10     1.2296163486801142e-11     1.7088931118473757e-10     6.7124118377010059e-02    (5):NH2#+H#<->NH3+2#    2.195    0.827    2.977   5.14e-04   7.96e+02   6.46e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.5633396677710637e-10	   -8.5444655592368784e-11	    1.7088931118473757e-10	
Eapp : 	                     2.977	                     2.977	                     2.977	

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: 00:00:00.048. 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 barrier of reaction ((2):N2+2#<->2N#)
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
-5.28e-06	-5.28e-06	-5.28e-06	-5.28e-06	-5.28e-06	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-4.81e-06	-4.81e-06	-4.81e-06	-4.81e-06	-4.81e-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
8.95e-05	8.95e-05	8.95e-05	8.95e-05	8.95e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.40e-04	 8.40e-04	 8.40e-04		(1):H2+2#<->2H#     
  -5.28e-06	-5.28e-06	-5.28e-06		(2):N2+2#<->2N#     
  -4.81e-06	-4.81e-06	-4.81e-06		(3):N#+H#<->NH#+#   
   8.95e-05	 8.95e-05	 8.95e-05		(4):NH#+H#<->NH2#+# 
   9.99e-01	 9.99e-01	 9.99e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.98e-06	-2.98e-06	-2.98e-06	-2.98e-06	-2.98e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.09e-01	-2.09e-01	-2.09e-01	-2.09e-01	-2.09e-01	
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
-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_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
-4.78e-01	-4.78e-01	-4.78e-01	-4.78e-01	-4.78e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.49e-07	-2.49e-07	-2.49e-07	-2.49e-07	-2.49e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		Q_N  
  -1.31	  -1.31	  -1.31	  -1.31	  -1.31		Q_NH 
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.98e-06	-2.98e-06	-2.98e-06		Q_H  
  -2.09e-01	-2.09e-01	-2.09e-01		Q_N  
  -1.31e+00	-1.31e+00	-1.31e+00		Q_NH 
  -4.78e-01	-4.78e-01	-4.78e-01		Q_NH2
  -2.49e-07	-2.49e-07	-2.49e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.21	  -0.21	  -0.21		Q_N  
  -1.31	  -1.31	  -1.31		Q_NH 
  -0.48	  -0.48	  -0.48		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.64e-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: 00:00:00.058. 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-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.47	  -0.47	  -0.47	  -0.47	  -0.47		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.73e-01	-4.73e-01	-4.73e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.47	  -0.47	  -0.47		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.27e+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    :    42/  401; Percent :  10.47%; Used Time :      00:01:40; Left Time :      00:14:36

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

Run the sample 57 now @ E1/eV: -1.44 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#        -0.000    1.112   -1.112    1.077    1.112   -0.035    1.21e+05   6.66e+04   1.82e+00    TST     TST
(2):N2+2#<->2N#        -0.706    2.174   -2.880    0.798    2.174   -1.376    1.49e+07   7.41e-04   2.01e+10    TST     TST
(3):N#+H#<->NH#+#       1.459    1.423    0.036    1.459    1.423    0.036    1.65e+02   3.08e+02   5.38e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.745    1.547    0.198    1.745    1.547    0.198    1.20e+00   3.64e+01   3.29e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.192   -0.202    2.394    2.192    1.374    0.818    5.38e-04   7.19e+02   7.49e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.353. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.7021886728e-06
Q_N      =   1.0328216638e-01
Q_NH     =   6.4793054222e-01
Q_NH2    =   2.4878544336e-01
Q_v      =   1.4585279985e-07
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.9316958135950491e-07     1.9285063545794933e-07     3.1894590155559628e-10     9.9834888133364019e-01    (1):H2+2#<->2H#         1.077   -0.035    2.961   1.21e+05   6.66e+04   1.82e+00 
2    :    7.9041899519438676e-06     7.9040836366433476e-06     1.0631530051853209e-10     9.9998654950081345e-01    (2):N2+2#<->2N#         0.798   -1.376    2.961   1.49e+07   7.41e-04   2.01e+10 
3    :    2.9069176933659373e-05     2.9068964303058336e-05     2.1263060103706418e-10     9.9999268535873853e-01    (3):N#+H#<->NH#+#       1.459    0.036    2.961   1.65e+02   3.08e+02   5.38e-01 
4    :    1.3208918874082064e-06     1.3206792568071693e-06     2.1263060103706418e-10     9.9983902497769572e-01    (4):NH#+H#<->NH2#+#     1.745    0.198    2.961   1.20e+00   3.64e+01   3.29e-02 
5    :    2.2792732524678381e-10     1.5296724209719651e-11     2.1263060103706418e-10     6.7112287625704481e-02    (5):NH2#+H#<->NH3+2#    2.192    0.818    2.961   5.38e-04   7.19e+02   7.49e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.1894590155559628e-10	   -1.0631530051853209e-10	    2.1263060103706418e-10	
Eapp : 	                     2.961	                     2.961	                     2.961	

Elapsed time: 00:00:01.644. Try numeric 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
7.63e-04	7.63e-04	7.63e-04	7.63e-04	7.63e-04	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-6.25e-06	-6.25e-06	-6.25e-06	-6.25e-06	-6.25e-06	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-5.28e-06	-5.28e-06	-5.28e-06	-5.28e-06	-5.28e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
9.23e-05	9.23e-05	9.23e-05	9.23e-05	9.23e-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
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.63e-04	 7.63e-04	 7.63e-04		(1):H2+2#<->2H#     
  -6.25e-06	-6.25e-06	-6.25e-06		(2):N2+2#<->2N#     
  -5.28e-06	-5.28e-06	-5.28e-06		(3):N#+H#<->NH#+#   
   9.23e-05	 9.23e-05	 9.23e-05		(4):NH#+H#<->NH2#+# 
   9.99e-01	 9.99e-01	 9.99e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.40e-06	-3.40e-06	-3.40e-06	-3.40e-06	-3.40e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
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
-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_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
-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	-4.98e-01	
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
-2.92e-07	-2.92e-07	-2.92e-07	-2.92e-07	-2.92e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		Q_N  
  -1.30	  -1.30	  -1.30	  -1.30	  -1.30		Q_NH 
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.40e-06	-3.40e-06	-3.40e-06		Q_H  
  -2.07e-01	-2.07e-01	-2.07e-01		Q_N  
  -1.30e+00	-1.30e+00	-1.30e+00		Q_NH 
  -4.98e-01	-4.98e-01	-4.98e-01		Q_NH2
  -2.92e-07	-2.92e-07	-2.92e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.21	  -0.21	  -0.21		Q_N  
  -1.30	  -1.30	  -1.30		Q_NH 
  -0.50	  -0.50	  -0.50		Q_NH2

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
-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_N2)
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
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: 00:00:00.050. 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-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.46	  -0.46	  -0.46	  -0.46	  -0.46		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.62e-01	-4.62e-01	-4.62e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.46	  -0.46	  -0.46		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :   118/  401; Percent :  29.42%; Used Time :      00:03:35; Left Time :      00:08:46

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

Run the sample 58 now @ E1/eV: -1.43 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.001    1.110   -1.109    1.078    1.110   -0.032    1.18e+05   6.82e+04   1.73e+00    TST     TST
(2):N2+2#<->2N#        -0.691    2.169   -2.860    0.813    2.169   -1.356    1.14e+07   7.99e-04   1.42e+10    TST     TST
(3):N#+H#<->NH#+#       1.459    1.424    0.035    1.459    1.424    0.035    1.66e+02   3.02e+02   5.52e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.743    1.550    0.194    1.743    1.550    0.194    1.24e+00   3.48e+01   3.56e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.190   -0.196    2.386    2.190    1.380    0.810    5.63e-04   6.50e+02   8.67e-07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   1.9451780937e-06
Q_N      =   1.0192924086e-01
Q_NH     =   6.3947988828e-01
Q_NH2    =   2.5858875466e-01
Q_v      =   1.7103064450e-07
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5830074792997451e-07     2.5790429587074380e-07     3.9645205923071405e-10     9.9846515326646212e-01    (1):H2+2#<->2H#         1.078   -0.032    2.944   1.18e+05   6.82e+04   1.73e+00 
2    :    8.3052902930361973e-06     8.3051581423497870e-06     1.3215068641023800e-10     9.9998408837238106e-01    (2):N2+2#<->2N#         0.813   -1.356    2.944   1.14e+07   7.99e-04   1.42e+10 
3    :    3.3004897004989408e-05     3.3004632703616588e-05     2.6430137282047600e-10     9.9999199205582190e-01    (3):N#+H#<->NH#+#       1.459    0.035    2.944   1.66e+02   3.02e+02   5.52e-01 
4    :    1.5403083384538312e-06     1.5400440370810107e-06     2.6430137282047600e-10     9.9982841008762846e-01    (4):NH#+H#<->NH2#+#     1.743    0.194    2.944   1.24e+00   3.48e+01   3.56e-02 
5    :    2.8331200697962060e-10     1.9010634159144559e-11     2.6430137282047600e-10     6.7101406544029907e-02    (5):NH2#+H#<->NH3+2#    2.190    0.810    2.944   5.63e-04   6.50e+02   8.67e-07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.9645205923071405e-10	   -1.3215068641023800e-10	    2.6430137282047600e-10	
Eapp : 	                     2.944	                     2.944	                     2.944	

Elapsed time: 00:00:01.698. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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 ((2):N2+2#<->2N#)
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
-7.39e-06	-7.39e-06	-7.39e-06	-7.39e-06	-7.39e-06	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-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: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.51e-05	9.51e-05	9.51e-05	9.51e-05	9.51e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.92e-04	 6.92e-04	 6.92e-04		(1):H2+2#<->2H#     
  -7.39e-06	-7.39e-06	-7.39e-06		(2):N2+2#<->2N#     
  -5.81e-06	-5.81e-06	-5.81e-06		(3):N#+H#<->NH#+#   
   9.51e-05	 9.51e-05	 9.51e-05		(4):NH#+H#<->NH2#+# 
   9.99e-01	 9.99e-01	 9.99e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-2.04e-01	-2.04e-01	-2.04e-01	-2.04e-01	-2.04e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-5.17e-01	-5.17e-01	-5.17e-01	-5.17e-01	-5.17e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-3.42e-07	-3.42e-07	-3.42e-07	-3.42e-07	-3.42e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.20	  -0.20	  -0.20	  -0.20	  -0.20		Q_N  
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		Q_NH 
  -0.52	  -0.52	  -0.52	  -0.52	  -0.52		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.89e-06	-3.89e-06	-3.89e-06		Q_H  
  -2.04e-01	-2.04e-01	-2.04e-01		Q_N  
  -1.28e+00	-1.28e+00	-1.28e+00		Q_NH 
  -5.17e-01	-5.17e-01	-5.17e-01		Q_NH2
  -3.42e-07	-3.42e-07	-3.42e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.20	  -0.20	  -0.20		Q_N  
  -1.28	  -1.28	  -1.28		Q_NH 
  -0.52	  -0.52	  -0.52		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
-4.51e-01	-4.51e-01	-4.51e-01	-4.51e-01	-4.51e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.64e-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: 00:00:00.046. 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-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.45	  -0.45	  -0.45	  -0.45	  -0.45		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.51e-01	-4.51e-01	-4.51e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.45	  -0.45	  -0.45		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :    48/  401; Percent :  11.97%; Used Time :      00:01:50; Left Time :      00:13:50

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

Run the sample 59 now @ E1/eV: -1.42 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.003    1.109   -1.106    1.080    1.109   -0.029    1.14e+05   6.98e+04   1.64e+00    TST     TST
(2):N2+2#<->2N#        -0.675    2.165   -2.840    0.829    2.165   -1.336    8.68e+06   8.62e-04   1.01e+10    TST     TST
(3):N#+H#<->NH#+#       1.459    1.426    0.033    1.459    1.426    0.033    1.68e+02   2.96e+02   5.66e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.741    1.552    0.189    1.741    1.552    0.189    1.28e+00   3.33e+01   3.84e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.187   -0.190    2.377    2.187    1.386    0.801    5.89e-04   5.87e+02   1.00e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   2.2217145439e-06
Q_N      =   1.0054283716e-01
Q_NH     =   6.3081558809e-01
Q_NH2    =   2.6863915258e-01
Q_v      =   2.0045278175e-07
Elapsed time: 00:00:00.033. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.4504089804175465e-07     3.4454861357311948e-07     4.9228446863519484e-10     9.9857325762995308e-01    (1):H2+2#<->2H#         1.080   -0.029    2.928   1.14e+05   6.98e+04   1.64e+00 
2    :    8.7178672542840085e-06     8.7177031594611295e-06     1.6409482287839830e-10     9.9998117718266499e-01    (2):N2+2#<->2N#         0.829   -1.336    2.928   8.68e+06   8.62e-04   1.01e+10 
3    :    3.7435198322415026e-05     3.7434870132769271e-05     3.2818964575679659e-10     9.9999123312656368e-01    (3):N#+H#<->NH#+#       1.459    0.033    2.928   1.68e+02   2.96e+02   5.66e-01 
4    :    1.7943301824009332e-06     1.7940019927551764e-06     3.2818964575679659e-10     9.9981709629087456e-01    (4):NH#+H#<->NH2#+#     1.741    0.189    2.928   1.28e+00   3.33e+01   3.84e-02 
5    :    3.5179186056707010e-10     2.3602214810273545e-11     3.2818964575679659e-10     6.7091418124990185e-02    (5):NH2#+H#<->NH3+2#    2.187    0.801    2.928   5.89e-04   5.87e+02   1.00e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.9228446863519484e-10	   -1.6409482287839830e-10	    3.2818964575679659e-10	
Eapp : 	                     2.928	                     2.928	                     2.928	

Elapsed time: 00:00:01.277. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.039. 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-04	6.27e-04	6.27e-04	6.27e-04	6.27e-04	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.034. 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 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
-6.38e-06	-6.38e-06	-6.38e-06	-6.38e-06	-6.38e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
9.77e-05	9.77e-05	9.77e-05	9.77e-05	9.77e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.033. 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	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.27e-04	 6.27e-04	 6.27e-04		(1):H2+2#<->2H#     
  -8.74e-06	-8.74e-06	-8.74e-06		(2):N2+2#<->2N#     
  -6.38e-06	-6.38e-06	-6.38e-06		(3):N#+H#<->NH#+#   
   9.77e-05	 9.77e-05	 9.77e-05		(4):NH#+H#<->NH2#+# 
   9.99e-01	 9.99e-01	 9.99e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.035. 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-06	-4.44e-06	-4.44e-06	-4.44e-06	-4.44e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.032. 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 intermediate of species (Q_NH)
Elapsed time: 00:00:00.028. 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_NH2)
Elapsed time: 00:00:00.033. 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-01	-5.37e-01	-5.37e-01	-5.37e-01	-5.37e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.028. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.01e-07	-4.01e-07	-4.01e-07	-4.01e-07	-4.01e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.20	  -0.20	  -0.20	  -0.20	  -0.20		Q_N  
  -1.26	  -1.26	  -1.26	  -1.26	  -1.26		Q_NH 
  -0.54	  -0.54	  -0.54	  -0.54	  -0.54		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.44e-06	-4.44e-06	-4.44e-06		Q_H  
  -2.01e-01	-2.01e-01	-2.01e-01		Q_N  
  -1.26e+00	-1.26e+00	-1.26e+00		Q_NH 
  -5.37e-01	-5.37e-01	-5.37e-01		Q_NH2
  -4.01e-07	-4.01e-07	-4.01e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.20	  -0.20	  -0.20		Q_N  
  -1.26	  -1.26	  -1.26		Q_NH 
  -0.54	  -0.54	  -0.54		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.037. 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	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.032. 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: 00:00:00.039. 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-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.44	  -0.44	  -0.44	  -0.44	  -0.44		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.39e-01	-4.39e-01	-4.39e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.44	  -0.44	  -0.44		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.040. 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	
  -1.25	  -1.25	  -1.25	  -1.25	  -1.25		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.25e+00	-1.25e+00	-1.25e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.25	  -1.25	  -1.25		E1

    
Progress : [==================================================================================================>>]
Ratio    :   394/  401; Percent :  98.25%; Used Time :      00:10:37; Left Time :      00:00:11

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

Run the sample 60 now @ E1/eV: -1.41 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.004    1.107   -1.103    1.082    1.107   -0.026    1.11e+05   7.15e+04   1.56e+00    TST     TST
(2):N2+2#<->2N#        -0.660    2.160   -2.820    0.845    2.160   -1.316    6.63e+06   9.30e-04   7.13e+09    TST     TST
(3):N#+H#<->NH#+#       1.458    1.427    0.032    1.458    1.427    0.032    1.69e+02   2.90e+02   5.81e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.739    1.555    0.185    1.739    1.555    0.185    1.32e+00   3.19e+01   4.15e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.184   -0.184    2.369    2.184    1.392    0.793    6.17e-04   5.31e+02   1.16e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   2.5362315513e-06
Q_N      =   9.9123533727e-02
Q_NH     =   6.2194152031e-01
Q_NH2    =   2.7893217492e-01
Q_v      =   2.3481381891e-07
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.6042861380012844e-07     4.5981797754780783e-07     6.1063625232060270e-10     9.9867376563050514e-01    (1):H2+2#<->2H#         1.082   -0.026    2.912   1.11e+05   7.15e+04   1.56e+00 
2    :    9.1413956253659868e-06     9.1411920799485460e-06     2.0354541744020088e-10     9.9997773366061571e-01    (2):N2+2#<->2N#         0.845   -1.316    2.912   6.63e+06   9.30e-04   7.13e+09 
3    :    4.2415729722680095e-05     4.2415322631845217e-05     4.0709083488040177e-10     9.9999040236163461e-01    (3):N#+H#<->NH#+#       1.458    0.032    2.912   1.69e+02   2.90e+02   5.81e-01 
4    :    2.0880477275342743e-06     2.0876406366993940e-06     4.0709083488040177e-10     9.9980503758151107e-01    (4):NH#+H#<->NH2#+#     1.739    0.185    2.912   1.32e+00   3.19e+01   4.15e-02 
5    :    4.3636305964643924e-10     2.9272224766037461e-11     4.0709083488040177e-10     6.7082270414354314e-02    (5):NH2#+H#<->NH3+2#    2.184    0.793    2.912   6.17e-04   5.31e+02   1.16e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.1063625232060270e-10	   -2.0354541744020088e-10	    4.0709083488040177e-10	
Eapp : 	                     2.912	                     2.912	                     2.912	

Elapsed time: 00:00:01.547. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.046. 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-04	5.67e-04	5.67e-04	5.67e-04	5.67e-04	
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
-1.03e-05	-1.03e-05	-1.03e-05	-1.03e-05	-1.03e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-7.01e-06	-7.01e-06	-7.01e-06	-7.01e-06	-7.01e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
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 ((5):NH2#+H#<->NH3+2#)
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
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.67e-04	 5.67e-04	 5.67e-04		(1):H2+2#<->2H#     
  -1.03e-05	-1.03e-05	-1.03e-05		(2):N2+2#<->2N#     
  -7.01e-06	-7.01e-06	-7.01e-06		(3):N#+H#<->NH#+#   
   1.00e-04	 1.00e-04	 1.00e-04		(4):NH#+H#<->NH2#+# 
   9.99e-01	 9.99e-01	 9.99e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.07e-06	-5.07e-06	-5.07e-06	-5.07e-06	-5.07e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.98e-01	-1.98e-01	-1.98e-01	-1.98e-01	-1.98e-01	
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
-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-5.58e-01	-5.58e-01	-5.58e-01	-5.58e-01	-5.58e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-4.70e-07	-4.70e-07	-4.70e-07	-4.70e-07	-4.70e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.20	  -0.20	  -0.20	  -0.20	  -0.20		Q_N  
  -1.24	  -1.24	  -1.24	  -1.24	  -1.24		Q_NH 
  -0.56	  -0.56	  -0.56	  -0.56	  -0.56		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.07e-06	-5.07e-06	-5.07e-06		Q_H  
  -1.98e-01	-1.98e-01	-1.98e-01		Q_N  
  -1.24e+00	-1.24e+00	-1.24e+00		Q_NH 
  -5.58e-01	-5.58e-01	-5.58e-01		Q_NH2
  -4.70e-07	-4.70e-07	-4.70e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.20	  -0.20	  -0.20		Q_N  
  -1.24	  -1.24	  -1.24		Q_NH 
  -0.56	  -0.56	  -0.56		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-4.28e-01	-4.28e-01	-4.28e-01	-4.28e-01	-4.28e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.056. 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-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.43	  -0.43	  -0.43	  -0.43	  -0.43		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.28e-01	-4.28e-01	-4.28e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.43	  -0.43	  -0.43		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.25	  -1.25	  -1.25	  -1.25	  -1.25		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.25e+00	-1.25e+00	-1.25e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.25	  -1.25	  -1.25		E1

    
Progress : [=====================================>>                                                             ]
Ratio    :   152/  401; Percent :  37.90%; Used Time :      00:04:27; Left Time :      00:07:27

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

Run the sample 61 now @ E1/eV: -1.4 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.006    1.106   -1.100    1.083    1.106   -0.023    1.08e+05   7.32e+04   1.48e+00    TST     TST
(2):N2+2#<->2N#        -0.644    2.156   -2.800    0.860    2.156   -1.296    5.07e+06   1.00e-03   5.05e+09    TST     TST
(3):N#+H#<->NH#+#       1.458    1.428    0.030    1.458    1.428    0.030    1.70e+02   2.85e+02   5.96e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.737    1.557    0.180    1.737    1.557    0.180    1.37e+00   3.05e+01   4.49e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.182   -0.178    2.360    2.182    1.398    0.784    6.45e-04   4.80e+02   1.35e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.354. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.8937163128e-06
Q_N      =   9.7672032715e-02
Q_NH     =   6.1286232297e-01
Q_NH2    =   2.8946247568e-01
Q_v      =   2.7491799183e-07
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.1374777276688427e-07     6.1299114996086335e-07     7.5662280602088574e-10     9.9876720887701165e-01    (1):H2+2#<->2H#         1.083   -0.023    2.896   1.08e+05   7.32e+04   1.48e+00 
2    :    9.5752616849724556e-06     9.5750094773704492e-06     2.5220760200696191e-10     9.9997366050032843e-01    (2):N2+2#<->2N#         0.860   -1.296    2.896   5.07e+06   1.00e-03   5.05e+09 
3    :    4.8007375749471105e-05     4.8006871334267089e-05     5.0441520401392383e-10     9.9998949296444262e-01    (3):N#+H#<->NH#+#       1.458    0.030    2.896   1.70e+02   2.85e+02   5.96e-01 
4    :    2.4272310919457081e-06     2.4267266767416940e-06     5.0441520401392383e-10     9.9979218492804922e-01    (4):NH#+H#<->NH2#+#     1.737    0.180    2.896   1.37e+00   3.05e+01   4.49e-02 
5    :    5.4068078149498037e-10     3.6265577481056528e-11     5.0441520401392383e-10     6.7073916296381653e-02    (5):NH2#+H#<->NH3+2#    2.182    0.784    2.896   6.45e-04   4.80e+02   1.35e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.5662280602088574e-10	   -2.5220760200696191e-10	    5.0441520401392383e-10	
Eapp : 	                     2.896	                     2.896	                     2.896	

Elapsed time: 00:00:01.594. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.050. 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 ((2):N2+2#<->2N#)
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
-1.22e-05	-1.22e-05	-1.22e-05	-1.22e-05	-1.22e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
-7.70e-06	-7.70e-06	-7.70e-06	-7.70e-06	-7.70e-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
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 ((5):NH2#+H#<->NH3+2#)
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
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.12e-04	 5.12e-04	 5.12e-04		(1):H2+2#<->2H#     
  -1.22e-05	-1.22e-05	-1.22e-05		(2):N2+2#<->2N#     
  -7.70e-06	-7.70e-06	-7.70e-06		(3):N#+H#<->NH#+#   
   1.02e-04	 1.02e-04	 1.02e-04		(4):NH#+H#<->NH2#+# 
   9.99e-01	 9.99e-01	 9.99e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.79e-06	-5.79e-06	-5.79e-06	-5.79e-06	-5.79e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.95e-01	-1.95e-01	-1.95e-01	-1.95e-01	-1.95e-01	
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
-1.23e+00	-1.23e+00	-1.23e+00	-1.23e+00	-1.23e+00	
Calculate the degree of rate control of intermediate of species (Q_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
-5.79e-01	-5.79e-01	-5.79e-01	-5.79e-01	-5.79e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-5.50e-07	-5.50e-07	-5.50e-07	-5.50e-07	-5.50e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.20	  -0.20	  -0.20	  -0.20	  -0.20		Q_N  
  -1.23	  -1.23	  -1.23	  -1.23	  -1.23		Q_NH 
  -0.58	  -0.58	  -0.58	  -0.58	  -0.58		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.79e-06	-5.79e-06	-5.79e-06		Q_H  
  -1.95e-01	-1.95e-01	-1.95e-01		Q_N  
  -1.23e+00	-1.23e+00	-1.23e+00		Q_NH 
  -5.79e-01	-5.79e-01	-5.79e-01		Q_NH2
  -5.50e-07	-5.50e-07	-5.50e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.20	  -0.20	  -0.20		Q_N  
  -1.23	  -1.23	  -1.23		Q_NH 
  -0.58	  -0.58	  -0.58		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-4.16e-01	-4.16e-01	-4.16e-01	-4.16e-01	-4.16e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.048. 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-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.42	  -0.42	  -0.42	  -0.42	  -0.42		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.16e-01	-4.16e-01	-4.16e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.42	  -0.42	  -0.42		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.24e+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    :   185/  401; Percent :  46.13%; Used Time :      00:05:20; Left Time :      00:06:21

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

Run the sample 62 now @ E1/eV: -1.39 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.008    1.105   -1.097    1.085    1.105   -0.020    1.05e+05   7.50e+04   1.40e+00    TST     TST
(2):N2+2#<->2N#        -0.628    2.152   -2.780    0.876    2.152   -1.276    3.87e+06   1.08e-03   3.58e+09    TST     TST
(3):N#+H#<->NH#+#       1.457    1.429    0.029    1.457    1.429    0.029    1.71e+02   2.80e+02   6.12e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.735    1.560    0.175    1.735    1.560    0.175    1.42e+00   2.92e+01   4.85e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.179   -0.173    2.352    2.179    1.403    0.776    6.75e-04   4.34e+02   1.56e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   3.2997740334e-06
Q_N      =   9.6189162020e-02
Q_NH     =   6.0358340743e-01
Q_NH2    =   3.0022380908e-01
Q_v      =   3.2169573325e-07
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.1722718738069550e-07     8.1629071210117597e-07     9.3647527951951262e-10     9.9885408207903481e-01    (1):H2+2#<->2H#         1.085   -0.020    2.880   1.05e+05   7.50e+04   1.40e+00 
2    :    1.0018761819209995e-05     1.0018449660783488e-05     3.1215842650650419e-10     9.9996884261427310e-01    (2):N2+2#<->2N#         0.876   -1.276    2.880   3.87e+06   1.08e-03   3.58e+09 
3    :    5.4276602114907772e-05     5.4275977798054755e-05     6.2431685301300838e-10     9.9998849749563001e-01    (3):N#+H#<->NH#+#       1.457    0.029    2.880   1.71e+02   2.80e+02   6.12e-01 
4    :    2.8184090577134009e-06     2.8177847408603878e-06     6.2431685301300838e-10     9.9977848607486397e-01    (4):NH#+H#<->NH2#+#     1.735    0.175    2.880   1.42e+00   2.92e+01   4.85e-02 
5    :    6.6919745950249168e-10     4.4880606489483370e-11     6.2431685301300838e-10     6.7066313316325815e-02    (5):NH2#+H#<->NH3+2#    2.179    0.776    2.880   6.75e-04   4.34e+02   1.56e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.3647527951951262e-10	   -3.1215842650650419e-10	    6.2431685301300838e-10	
Eapp : 	                     2.880	                     2.880	                     2.880	

Elapsed time: 00:00:01.734. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
4.62e-04	4.62e-04	4.62e-04	4.62e-04	4.62e-04	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-1.45e-05	-1.45e-05	-1.45e-05	-1.45e-05	-1.45e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
-8.47e-06	-8.47e-06	-8.47e-06	-8.47e-06	-8.47e-06	
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
1.04e-04	1.04e-04	1.04e-04	1.04e-04	1.04e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.99e-01	9.99e-01	9.99e-01	9.99e-01	9.99e-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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.62e-04	 4.62e-04	 4.62e-04		(1):H2+2#<->2H#     
  -1.45e-05	-1.45e-05	-1.45e-05		(2):N2+2#<->2N#     
  -8.47e-06	-8.47e-06	-8.47e-06		(3):N#+H#<->NH#+#   
   1.04e-04	 1.04e-04	 1.04e-04		(4):NH#+H#<->NH2#+# 
   9.99e-01	 9.99e-01	 9.99e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.60e-06	-6.60e-06	-6.60e-06	-6.60e-06	-6.60e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.92e-01	-1.92e-01	-1.92e-01	-1.92e-01	-1.92e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
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
-6.00e-01	-6.00e-01	-6.00e-01	-6.00e-01	-6.00e-01	
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
-6.43e-07	-6.43e-07	-6.43e-07	-6.43e-07	-6.43e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		Q_N  
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		Q_NH 
  -0.60	  -0.60	  -0.60	  -0.60	  -0.60		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.60e-06	-6.60e-06	-6.60e-06		Q_H  
  -1.92e-01	-1.92e-01	-1.92e-01		Q_N  
  -1.21e+00	-1.21e+00	-1.21e+00		Q_NH 
  -6.00e-01	-6.00e-01	-6.00e-01		Q_NH2
  -6.43e-07	-6.43e-07	-6.43e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.19	  -0.19	  -0.19		Q_N  
  -1.21	  -1.21	  -1.21		Q_NH 
  -0.60	  -0.60	  -0.60		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-4.03e-01	-4.03e-01	-4.03e-01	-4.03e-01	-4.03e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.64e-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: 00:00:00.048. 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-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.40	  -0.40	  -0.40	  -0.40	  -0.40		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.03e-01	-4.03e-01	-4.03e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.40	  -0.40	  -0.40		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.23e+00	-1.23e+00	-1.23e+00	-1.23e+00	-1.23e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.23	  -1.23	  -1.23	  -1.23	  -1.23		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.23e+00	-1.23e+00	-1.23e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.23	  -1.23	  -1.23		E1

    
Progress : [=================>>                                                                                 ]
Ratio    :    71/  401; Percent :  17.70%; Used Time :      00:02:23; Left Time :      00:11:18

D:\CATKINAS\Examples/result_curve/par1/data062.mat

Run the sample 63 now @ E1/eV: -1.38 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.009    1.103   -1.094    1.087    1.103   -0.017    1.02e+05   7.68e+04   1.33e+00    TST     TST
(2):N2+2#<->2N#        -0.613    2.147   -2.760    0.891    2.147   -1.256    2.96e+06   1.17e-03   2.53e+09    TST     TST
(3):N#+H#<->NH#+#       1.457    1.430    0.027    1.457    1.430    0.027    1.72e+02   2.74e+02   6.28e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.734    1.563    0.171    1.734    1.563    0.171    1.46e+00   2.79e+01   5.24e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.176   -0.167    2.343    2.176    1.409    0.767    7.07e-04   3.92e+02   1.80e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   3.7606991198e-06
Q_N      =   9.4675876505e-02
Q_NH     =   5.9411096715e-01
Q_NH2    =   3.1120901943e-01
Q_v      =   3.7622262393e-07
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0869526413090183e-06     1.0857948688853096e-06     1.1577724237088418e-09     9.9893484556759116e-01    (1):H2+2#<->2H#         1.087   -0.017    2.864   1.02e+05   7.68e+04   1.33e+00 
2    :    1.0471102025808443e-05     1.0470716101667206e-05     3.8592414123628060e-10     9.9996314388492391e-01    (2):N2+2#<->2N#         0.891   -1.256    2.864   2.96e+06   1.17e-03   2.53e+09 
3    :    6.1295805214580914e-05     6.1295033366298441e-05     7.7184828247256121e-10     9.9998740781233286e-01    (3):N#+H#<->NH#+#       1.457    0.027    2.864   1.72e+02   2.74e+02   6.28e-01 
4    :    3.2689552267288485e-06     3.2681833784463762e-06     7.7184828247256121e-10     9.9976388533065197e-01    (4):NH#+H#<->NH2#+#     1.734    0.171    2.864   1.46e+00   2.79e+01   5.24e-02 
5    :    8.2732845150982775e-10     5.5480169037266593e-11     7.7184828247256121e-10     6.7059423540938815e-02    (5):NH2#+H#<->NH3+2#    2.176    0.767    2.864   7.07e-04   3.92e+02   1.80e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1577724237088418e-09	   -3.8592414123628060e-10	    7.7184828247256121e-10	
Eapp : 	                     2.864	                     2.864	                     2.864	

Elapsed time: 00:00:01.687. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
4.16e-04	4.16e-04	4.16e-04	4.16e-04	4.16e-04	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-1.71e-05	-1.71e-05	-1.71e-05	-1.71e-05	-1.71e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-9.31e-06	-9.31e-06	-9.31e-06	-9.31e-06	-9.31e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.06e-04	1.06e-04	1.06e-04	1.06e-04	1.06e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.16e-04	 4.16e-04	 4.16e-04		(1):H2+2#<->2H#     
  -1.71e-05	-1.71e-05	-1.71e-05		(2):N2+2#<->2N#     
  -9.31e-06	-9.31e-06	-9.31e-06		(3):N#+H#<->NH#+#   
   1.06e-04	 1.06e-04	 1.06e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.52e-06	-7.52e-06	-7.52e-06	-7.52e-06	-7.52e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.89e-01	-1.89e-01	-1.89e-01	-1.89e-01	-1.89e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-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_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
-6.22e-01	-6.22e-01	-6.22e-01	-6.22e-01	-6.22e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-7.52e-07	-7.52e-07	-7.52e-07	-7.52e-07	-7.52e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		Q_N  
  -1.19	  -1.19	  -1.19	  -1.19	  -1.19		Q_NH 
  -0.62	  -0.62	  -0.62	  -0.62	  -0.62		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.52e-06	-7.52e-06	-7.52e-06		Q_H  
  -1.89e-01	-1.89e-01	-1.89e-01		Q_N  
  -1.19e+00	-1.19e+00	-1.19e+00		Q_NH 
  -6.22e-01	-6.22e-01	-6.22e-01		Q_NH2
  -7.52e-07	-7.52e-07	-7.52e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.19	  -0.19	  -0.19		Q_N  
  -1.19	  -1.19	  -1.19		Q_NH 
  -0.62	  -0.62	  -0.62		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
-3.91e-01	-3.91e-01	-3.91e-01	-3.91e-01	-3.91e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.64e-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: 00:00:00.048. 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-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.39	  -0.39	  -0.39	  -0.39	  -0.39		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.91e-01	-3.91e-01	-3.91e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.39	  -0.39	  -0.39		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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	
  -1.23	  -1.23	  -1.23	  -1.23	  -1.23		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.23e+00	-1.23e+00	-1.23e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.23	  -1.23	  -1.23		E1

    
Progress : [======================>>                                                                            ]
Ratio    :    92/  401; Percent :  22.94%; Used Time :      00:02:54; Left Time :      00:09:59

D:\CATKINAS\Examples/result_curve/par1/data063.mat

Run the sample 64 now @ E1/eV: -1.37 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.011    1.102   -1.091    1.088    1.102   -0.014    9.96e+04   7.86e+04   1.27e+00    TST     TST
(2):N2+2#<->2N#        -0.597    2.143   -2.740    0.907    2.143   -1.236    2.26e+06   1.26e-03   1.79e+09    TST     TST
(3):N#+H#<->NH#+#       1.457    1.431    0.025    1.457    1.431    0.025    1.73e+02   2.69e+02   6.44e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.732    1.565    0.167    1.732    1.565    0.167    1.51e+00   2.67e+01   5.66e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.174   -0.161    2.334    2.174    1.415    0.759    7.40e-04   3.54e+02   2.09e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   4.2835538980e-06
Q_N      =   9.3133258343e-02
Q_NH     =   5.8445198085e-01
Q_NH2    =   3.2241003751e-01
Q_v      =   4.3974105220e-07
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.4440539871945456e-06     1.4426242692689516e-06     1.4297179255939867e-09     9.9900992764933150e-01    (1):H2+2#<->2H#         1.088   -0.014    2.848   9.96e+04   7.86e+04   1.27e+00 
2    :    1.0931398386816753e-05     1.0930921814174889e-05     4.7657264186466219e-10     9.9995640332325286e-01    (2):N2+2#<->2N#         0.907   -1.236    2.848   2.26e+06   1.26e-03   1.79e+09 
3    :    6.9143663536484328e-05     6.9142710391200600e-05     9.5314528372932438e-10     9.9998621500170837e-01    (3):N#+H#<->NH#+#       1.457    0.025    2.848   1.73e+02   2.69e+02   6.44e-01 
4    :    3.7871819158623321e-06     3.7862287705786025e-06     9.5314528372932438e-10     9.9974832334308072e-01    (4):NH#+H#<->NH2#+#     1.732    0.167    2.848   1.51e+00   2.67e+01   5.66e-02 
5    :    1.0216502135807588e-09     6.8504929851434393e-11     9.5314528372932438e-10     6.7053213458775685e-02    (5):NH2#+H#<->NH3+2#    2.174    0.759    2.848   7.40e-04   3.54e+02   2.09e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4297179255939867e-09	   -4.7657264186466219e-10	    9.5314528372932438e-10	
Eapp : 	                     2.848	                     2.848	                     2.848	

Elapsed time: 00:00:01.716. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-04	3.75e-04	3.75e-04	3.75e-04	3.75e-04	
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
-2.02e-05	-2.02e-05	-2.02e-05	-2.02e-05	-2.02e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.07e-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: 00:00:00.047. 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	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.75e-04	 3.75e-04	 3.75e-04		(1):H2+2#<->2H#     
  -2.02e-05	-2.02e-05	-2.02e-05		(2):N2+2#<->2N#     
  -1.02e-05	-1.02e-05	-1.02e-05		(3):N#+H#<->NH#+#   
   1.07e-04	 1.07e-04	 1.07e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-8.57e-06	-8.57e-06	-8.57e-06	-8.57e-06	-8.57e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.86e-01	-1.86e-01	-1.86e-01	-1.86e-01	-1.86e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-6.45e-01	-6.45e-01	-6.45e-01	-6.45e-01	-6.45e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-8.79e-07	-8.79e-07	-8.79e-07	-8.79e-07	-8.79e-07	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		Q_N  
  -1.17	  -1.17	  -1.17	  -1.17	  -1.17		Q_NH 
  -0.64	  -0.64	  -0.64	  -0.64	  -0.64		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.57e-06	-8.57e-06	-8.57e-06		Q_H  
  -1.86e-01	-1.86e-01	-1.86e-01		Q_N  
  -1.17e+00	-1.17e+00	-1.17e+00		Q_NH 
  -6.45e-01	-6.45e-01	-6.45e-01		Q_NH2
  -8.79e-07	-8.79e-07	-8.79e-07		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.19	  -0.19	  -0.19		Q_N  
  -1.17	  -1.17	  -1.17		Q_NH 
  -0.64	  -0.64	  -0.64		Q_NH2

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
-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_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
4.64e-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: 00:00:00.051. 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-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.38	  -0.38	  -0.38	  -0.38	  -0.38		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.78e-01	-3.78e-01	-3.78e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.38	  -0.38	  -0.38		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.22e+00	-1.22e+00	-1.22e+00	-1.22e+00	-1.22e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.22	  -1.22	  -1.22	  -1.22	  -1.22		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.22e+00	-1.22e+00	-1.22e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.22	  -1.22	  -1.22		E1

    
Progress : [==================================================================>>                                ]
Ratio    :   265/  401; Percent :  66.08%; Used Time :      00:07:21; Left Time :      00:03:51

D:\CATKINAS\Examples/result_curve/par1/data064.mat

Run the sample 65 now @ E1/eV: -1.36 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.012    1.100   -1.088    1.090    1.100   -0.011    9.68e+04   8.05e+04   1.20e+00    TST     TST
(2):N2+2#<->2N#        -0.582    2.138   -2.720    0.923    2.138   -1.216    1.73e+06   1.36e-03   1.27e+09    TST     TST
(3):N#+H#<->NH#+#       1.456    1.432    0.024    1.456    1.432    0.024    1.74e+02   2.64e+02   6.61e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.730    1.568    0.162    1.730    1.568    0.162    1.56e+00   2.56e+01   6.12e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.171   -0.155    2.326    2.171    1.421    0.750    7.74e-04   3.20e+02   2.42e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   4.8762555879e-06
Q_N      =   9.1562516424e-02
Q_NH     =   5.7461420981e-01
Q_NH2    =   3.3381788382e-01
Q_v      =   5.1368494980e-07
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.9162479020082830e-06     1.9144844304278695e-06     1.7634715804132455e-09     9.9907972680436330e-01    (1):H2+2#<->2H#         1.090   -0.011    2.833   9.68e+04   8.05e+04   1.20e+00 
2    :    1.1398678582003126e-05     1.1398090758142987e-05     5.8782386013774850e-10     9.9994843052587989e-01    (2):N2+2#<->2N#         0.923   -1.216    2.833   1.73e+06   1.36e-03   1.27e+09 
3    :    7.7905488710823810e-05     7.7904313063103536e-05     1.1756477202754970e-09     9.9998490930819217e-01    (3):N#+H#<->NH#+#       1.456    0.024    2.833   1.74e+02   2.64e+02   6.61e-01 
4    :    4.3824422347199520e-06     4.3812665869996763e-06     1.1756477202754970e-09     9.9973173685874017e-01    (4):NH#+H#<->NH2#+#     1.730    0.162    2.833   1.56e+00   2.56e+01   6.12e-02 
5    :    1.2601369461352594e-09     8.4489225859762400e-11     1.1756477202754970e-09     6.7047653922761477e-02    (5):NH2#+H#<->NH3+2#    2.171    0.750    2.833   7.74e-04   3.20e+02   2.42e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.7634715804132455e-09	   -5.8782386013774850e-10	    1.1756477202754970e-09	
Eapp : 	                     2.833	                     2.833	                     2.833	

Elapsed time: 00:00:01.584. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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 ((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
-2.39e-05	-2.39e-05	-2.39e-05	-2.39e-05	-2.39e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.12e-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: 00:00:00.053. 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 barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.36e-04	 3.36e-04	 3.36e-04		(1):H2+2#<->2H#     
  -2.39e-05	-2.39e-05	-2.39e-05		(2):N2+2#<->2N#     
  -1.12e-05	-1.12e-05	-1.12e-05		(3):N#+H#<->NH#+#   
   1.08e-04	 1.08e-04	 1.08e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-9.75e-06	-9.75e-06	-9.75e-06	-9.75e-06	-9.75e-06	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.83e-01	-1.83e-01	-1.83e-01	-1.83e-01	-1.83e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-01	-6.68e-01	-6.68e-01	-6.68e-01	-6.68e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.03e-06	-1.03e-06	-1.03e-06	-1.03e-06	-1.03e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.18	  -0.18	  -0.18	  -0.18	  -0.18		Q_N  
  -1.15	  -1.15	  -1.15	  -1.15	  -1.15		Q_NH 
  -0.67	  -0.67	  -0.67	  -0.67	  -0.67		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.75e-06	-9.75e-06	-9.75e-06		Q_H  
  -1.83e-01	-1.83e-01	-1.83e-01		Q_N  
  -1.15e+00	-1.15e+00	-1.15e+00		Q_NH 
  -6.68e-01	-6.68e-01	-6.68e-01		Q_NH2
  -1.03e-06	-1.03e-06	-1.03e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.18	  -0.18	  -0.18		Q_N  
  -1.15	  -1.15	  -1.15		Q_NH 
  -0.67	  -0.67	  -0.67		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-3.65e-01	-3.65e-01	-3.65e-01	-3.65e-01	-3.65e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.051. 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-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.37	  -0.37	  -0.37	  -0.37	  -0.37		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.65e-01	-3.65e-01	-3.65e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.37	  -0.37	  -0.37		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.21e+00	-1.21e+00	-1.21e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.21	  -1.21	  -1.21		E1

    
Progress : [==============================================>>                                                    ]
Ratio    :   186/  401; Percent :  46.38%; Used Time :      00:05:20; Left Time :      00:06:18

D:\CATKINAS\Examples/result_curve/par1/data065.mat

Run the sample 66 now @ E1/eV: -1.35 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.014    1.099   -1.085    1.091    1.099   -0.008    9.42e+04   8.25e+04   1.14e+00    TST     TST
(2):N2+2#<->2N#        -0.566    2.134   -2.700    0.938    2.134   -1.196    1.32e+06   1.47e-03   9.00e+08    TST     TST
(3):N#+H#<->NH#+#       1.456    1.433    0.022    1.456    1.433    0.022    1.76e+02   2.59e+02   6.78e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.728    1.570    0.158    1.728    1.570    0.158    1.62e+00   2.44e+01   6.62e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.168   -0.149    2.317    2.168    1.427    0.742    8.10e-04   2.89e+02   2.80e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.341. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   5.5476723369e-06
Q_N      =   8.9964984779e-02
Q_NH     =   5.6460618883e-01
Q_NH2    =   3.4542267901e-01
Q_v      =   5.9970802036e-07
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    :    2.5398397997469360e-06     2.5376672556731318e-06     2.1725440738043084e-09     9.9914461373744090e-01    (1):H2+2#<->2H#         1.091   -0.008    2.817   9.42e+04   8.25e+04   1.14e+00 
2    :    1.1871884502091424e-05     1.1871160320733491e-05     7.2418135793476941e-10     9.9993900030295890e-01    (2):N2+2#<->2N#         0.938   -1.196    2.817   1.32e+06   1.47e-03   9.00e+08 
3    :    8.7673573910418388e-05     8.7672125547702521e-05     1.4483627158695388e-09     9.9998348005389459e-01    (3):N#+H#<->NH#+#       1.456    0.022    2.817   1.76e+02   2.59e+02   6.78e-01 
4    :    5.0652407957762346e-06     5.0637924330603652e-06     1.4483627158695388e-09     9.9971405846745187e-01    (4):NH#+H#<->NH2#+#     1.728    0.158    2.817   1.62e+00   2.44e+01   6.62e-02 
5    :    1.5524426971448783e-09     1.0407998127533931e-10     1.4483627158695388e-09     6.7042720138240489e-02    (5):NH2#+H#<->NH3+2#    2.168    0.742    2.817   8.10e-04   2.89e+02   2.80e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.1725440738043084e-09	   -7.2418135793476941e-10	    1.4483627158695388e-09	
Eapp : 	                     2.817	                     2.817	                     2.817	

Elapsed time: 00:00:01.688. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
3.01e-04	3.01e-04	3.01e-04	3.01e-04	3.01e-04	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-2.83e-05	-2.83e-05	-2.83e-05	-2.83e-05	-2.83e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.24e-05	-1.24e-05	-1.24e-05	-1.24e-05	-1.24e-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
1.09e-04	1.09e-04	1.09e-04	1.09e-04	1.09e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.01e-04	 3.01e-04	 3.01e-04		(1):H2+2#<->2H#     
  -2.83e-05	-2.83e-05	-2.83e-05		(2):N2+2#<->2N#     
  -1.24e-05	-1.24e-05	-1.24e-05		(3):N#+H#<->NH#+#   
   1.09e-04	 1.09e-04	 1.09e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.11e-05	-1.11e-05	-1.11e-05	-1.11e-05	-1.11e-05	
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
-1.80e-01	-1.80e-01	-1.80e-01	-1.80e-01	-1.80e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.20e-06	-1.20e-06	-1.20e-06	-1.20e-06	-1.20e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.18	  -0.18	  -0.18	  -0.18	  -0.18		Q_N  
  -1.13	  -1.13	  -1.13	  -1.13	  -1.13		Q_NH 
  -0.69	  -0.69	  -0.69	  -0.69	  -0.69		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.11e-05	-1.11e-05	-1.11e-05		Q_H  
  -1.80e-01	-1.80e-01	-1.80e-01		Q_N  
  -1.13e+00	-1.13e+00	-1.13e+00		Q_NH 
  -6.91e-01	-6.91e-01	-6.91e-01		Q_NH2
  -1.20e-06	-1.20e-06	-1.20e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.18	  -0.18	  -0.18		Q_N  
  -1.13	  -1.13	  -1.13		Q_NH 
  -0.69	  -0.69	  -0.69		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-3.52e-01	-3.52e-01	-3.52e-01	-3.52e-01	-3.52e-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
4.64e-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: 00:00:00.048. 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-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.35	  -0.35	  -0.35	  -0.35	  -0.35		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.52e-01	-3.52e-01	-3.52e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.35	  -0.35	  -0.35		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.21e+00	-1.21e+00	-1.21e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.21	  -1.21	  -1.21		E1

    
Progress : [===================================================>>                                               ]
Ratio    :   206/  401; Percent :  51.37%; Used Time :      00:05:49; Left Time :      00:05:37

D:\CATKINAS\Examples/result_curve/par1/data066.mat

Run the sample 67 now @ E1/eV: -1.34 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.016    1.098   -1.082    1.093    1.098   -0.005    9.16e+04   8.44e+04   1.08e+00    TST     TST
(2):N2+2#<->2N#        -0.550    2.130   -2.680    0.954    2.130   -1.176    1.01e+06   1.58e-03   6.38e+08    TST     TST
(3):N#+H#<->NH#+#       1.455    1.434    0.021    1.455    1.434    0.021    1.77e+02   2.54e+02   6.96e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.726    1.573    0.153    1.726    1.573    0.153    1.67e+00   2.34e+01   7.15e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.166   -0.143    2.309    2.166    1.433    0.733    8.48e-04   2.62e+02   3.24e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   6.3077291951e-06
Q_N      =   8.8342119975e-02
Q_NH     =   5.5443721072e-01
Q_NH2    =   3.5721366186e-01
Q_v      =   6.9971593099e-07
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.3623176131947501e-06     3.3596443463978951e-06     2.6732667968546209e-09     9.9920493329173787e-01    (1):H2+2#<->2H#         1.093   -0.005    2.801   9.16e+04   8.44e+04   1.08e+00 
2    :    1.2349876005405655e-05     1.2348984916473370e-05     8.9108893228487371e-10     9.9992784632559106e-01    (2):N2+2#<->2N#         0.954   -1.176    2.801   1.01e+06   1.58e-03   6.38e+08 
3    :    9.8547537340108854e-05     9.8545755162244287e-05     1.7821778645697474e-09     9.9998191555149252e-01    (3):N#+H#<->NH#+#       1.455    0.021    2.801   1.77e+02   2.54e+02   6.96e-01 
4    :    5.8473535152839349e-06     5.8455713374193653e-06     1.7821778645697474e-09     9.9969521632993263e-01    (4):NH#+H#<->NH2#+#     1.726    0.153    2.801   1.67e+00   2.34e+01   7.15e-02 
5    :    1.9102370866238581e-09     1.2805922205411074e-10     1.7821778645697474e-09     6.7038391700603966e-02    (5):NH2#+H#<->NH3+2#    2.166    0.733    2.801   8.48e-04   2.62e+02   3.24e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.6732667968546209e-09	   -8.9108893228487371e-10	    1.7821778645697474e-09	
Eapp : 	                     2.801	                     2.801	                     2.801	

Elapsed time: 00:00:01.550. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.69e-04	2.69e-04	2.69e-04	2.69e-04	2.69e-04	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-3.35e-05	-3.35e-05	-3.35e-05	-3.35e-05	-3.35e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.36e-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.09e-04	1.09e-04	1.09e-04	1.09e-04	1.09e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.69e-04	 2.69e-04	 2.69e-04		(1):H2+2#<->2H#     
  -3.35e-05	-3.35e-05	-3.35e-05		(2):N2+2#<->2N#     
  -1.36e-05	-1.36e-05	-1.36e-05		(3):N#+H#<->NH#+#   
   1.09e-04	 1.09e-04	 1.09e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.26e-05	-1.26e-05	-1.26e-05	-1.26e-05	-1.26e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.77e-01	-1.77e-01	-1.77e-01	-1.77e-01	-1.77e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-1.11e+00	-1.11e+00	-1.11e+00	-1.11e+00	-1.11e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-7.14e-01	-7.14e-01	-7.14e-01	-7.14e-01	-7.14e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.40e-06	-1.40e-06	-1.40e-06	-1.40e-06	-1.40e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.18	  -0.18	  -0.18	  -0.18	  -0.18		Q_N  
  -1.11	  -1.11	  -1.11	  -1.11	  -1.11		Q_NH 
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.26e-05	-1.26e-05	-1.26e-05		Q_H  
  -1.77e-01	-1.77e-01	-1.77e-01		Q_N  
  -1.11e+00	-1.11e+00	-1.11e+00		Q_NH 
  -7.14e-01	-7.14e-01	-7.14e-01		Q_NH2
  -1.40e-06	-1.40e-06	-1.40e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.18	  -0.18	  -0.18		Q_N  
  -1.11	  -1.11	  -1.11		Q_NH 
  -0.71	  -0.71	  -0.71		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-3.39e-01	-3.39e-01	-3.39e-01	-3.39e-01	-3.39e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.64e-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: 00:00:00.050. 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-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.34	  -0.34	  -0.34	  -0.34	  -0.34		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.39e-01	-3.39e-01	-3.39e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.34	  -0.34	  -0.34		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :   244/  401; Percent :  60.84%; Used Time :      00:06:47; Left Time :      00:04:27

D:\CATKINAS\Examples/result_curve/par1/data067.mat

Run the sample 68 now @ E1/eV: -1.33 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.017    1.096   -1.079    1.095    1.096   -0.002    8.90e+04   8.65e+04   1.03e+00    TST     TST
(2):N2+2#<->2N#        -0.535    2.125   -2.660    0.969    2.125   -1.156    7.71e+05   1.71e-03   4.52e+08    TST     TST
(3):N#+H#<->NH#+#       1.455    1.436    0.020    1.455    1.436    0.020    1.78e+02   2.49e+02   7.14e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.724    1.575    0.148    1.724    1.575    0.148    1.73e+00   2.24e+01   7.73e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.163   -0.137    2.301    2.163    1.439    0.725    8.87e-04   2.36e+02   3.75e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.350. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   7.1675249980e-06
Q_N      =   8.6695497460e-02
Q_NH     =   5.4411730412e-01
Q_NH2    =   3.6917921499e-01
Q_v      =   8.1590299904e-07
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.4457073633554957e-06     4.4424220133281526e-06     3.2853500273432811e-09     9.9926100623391834e-01    (1):H2+2#<->2H#         1.095   -0.002    2.786   8.90e+04   8.65e+04   1.03e+00 
2    :    1.2831435843697423e-05     1.2830340727021641e-05     1.0951166757810936e-09     9.9991465361405218e-01    (2):N2+2#<->2N#         0.969   -1.156    2.786   7.71e+05   1.71e-03   4.52e+08 
3    :    1.1063465865760720e-04     1.1063246842425564e-04     2.1902333515621873e-09     9.9998020300891111e-01    (3):N#+H#<->NH#+#       1.455    0.020    2.786   1.78e+02   2.49e+02   7.14e-01 
4    :    6.7419569754246925e-06     6.7397667420731304e-06     2.1902333515621873e-09     9.9967513388775009e-01    (4):NH#+H#<->NH2#+#     1.724    0.148    2.786   1.73e+00   2.24e+01   7.73e-02 
5    :    2.3476041825900891e-09     1.5737083102790185e-10     2.1902333515621873e-09     6.7034652687607721e-02    (5):NH2#+H#<->NH3+2#    2.163    0.725    2.786   8.87e-04   2.36e+02   3.75e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.2853500273432811e-09	   -1.0951166757810936e-09	    2.1902333515621873e-09	
Eapp : 	                     2.786	                     2.786	                     2.786	

Elapsed time: 00:00:01.667. Try numeric 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
2.40e-04	2.40e-04	2.40e-04	2.40e-04	2.40e-04	
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
-3.96e-05	-3.96e-05	-3.96e-05	-3.96e-05	-3.96e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.49e-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: 00:00:00.049. 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 barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.40e-04	 2.40e-04	 2.40e-04		(1):H2+2#<->2H#     
  -3.96e-05	-3.96e-05	-3.96e-05		(2):N2+2#<->2N#     
  -1.49e-05	-1.49e-05	-1.49e-05		(3):N#+H#<->NH#+#   
   1.08e-04	 1.08e-04	 1.08e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-1.73e-01	-1.73e-01	-1.73e-01	-1.73e-01	-1.73e-01	
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
-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_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
-7.38e-01	-7.38e-01	-7.38e-01	-7.38e-01	-7.38e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.63e-06	-1.63e-06	-1.63e-06	-1.63e-06	-1.63e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		Q_N  
  -1.09	  -1.09	  -1.09	  -1.09	  -1.09		Q_NH 
  -0.74	  -0.74	  -0.74	  -0.74	  -0.74		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.43e-05	-1.43e-05	-1.43e-05		Q_H  
  -1.73e-01	-1.73e-01	-1.73e-01		Q_N  
  -1.09e+00	-1.09e+00	-1.09e+00		Q_NH 
  -7.38e-01	-7.38e-01	-7.38e-01		Q_NH2
  -1.63e-06	-1.63e-06	-1.63e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.17	  -0.17	  -0.17		Q_N  
  -1.09	  -1.09	  -1.09		Q_NH 
  -0.74	  -0.74	  -0.74		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-3.25e-01	-3.25e-01	-3.25e-01	-3.25e-01	-3.25e-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
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: 00:00:00.051. 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-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.33	  -0.33	  -0.33	  -0.33	  -0.33		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.25e-01	-3.25e-01	-3.25e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.33	  -0.33	  -0.33		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :    19/  401; Percent :   4.73%; Used Time :      00:01:05; Left Time :      00:22:19

D:\CATKINAS\Examples/result_curve/par1/data068.mat

Run the sample 69 now @ E1/eV: -1.32 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.019    1.095   -1.076    1.096    1.095    0.001    8.66e+04   8.86e+04   9.78e-01    TST     TST
(2):N2+2#<->2N#        -0.519    2.121   -2.640    0.985    2.121   -1.136    5.89e+05   1.84e-03   3.20e+08    TST     TST
(3):N#+H#<->NH#+#       1.455    1.437    0.018    1.455    1.437    0.018    1.79e+02   2.44e+02   7.33e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.722    1.578    0.144    1.722    1.578    0.144    1.79e+00   2.14e+01   8.35e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.161   -0.131    2.292    2.161    1.444    0.716    9.28e-04   2.14e+02   4.35e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.354. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   8.1394612237e-06
Q_N      =   8.5026806848e-02
Q_NH     =   5.3365720463e-01
Q_NH2    =   3.8130689827e-01
Q_v      =   9.5079397581e-07
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    :    5.8709077629478832e-06     5.8668752179265862e-06     4.0325450212967130e-09     9.9931313091874030e-01    (1):H2+2#<->2H#         1.096    0.001    2.770   8.66e+04   8.86e+04   9.78e-01 
2    :    1.3315275763244674e-05     1.3313931581570908e-05     1.3441816737655710e-09     9.9989904965562371e-01    (2):N2+2#<->2N#         0.985   -1.136    2.770   5.89e+05   1.84e-03   3.20e+08 
3    :    1.2405020635609837e-04     1.2404751799275081e-04     2.6883633475311420e-09     9.9997832842502643e-01    (3):N#+H#<->NH#+#       1.455    0.018    2.770   1.79e+02   2.44e+02   7.33e-01 
4    :    7.7637678352783863e-06     7.7610794719308560e-06     2.6883633475311420e-09     9.9965372955444198e-01    (4):NH#+H#<->NH2#+#     1.722    0.144    2.770   1.79e+00   2.14e+01   8.35e-02 
5    :    2.8815156395304164e-09     1.9315229199927433e-10     2.6883633475311420e-09     6.7031491812673705e-02    (5):NH2#+H#<->NH3+2#    2.161    0.716    2.770   9.28e-04   2.14e+02   4.35e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.0325450212967130e-09	   -1.3441816737655710e-09	    2.6883633475311420e-09	
Eapp : 	                     2.770	                     2.770	                     2.770	

Elapsed time: 00:00:01.670. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.14e-04	2.14e-04	2.14e-04	2.14e-04	2.14e-04	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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: 00:00:00.049. 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-05	-1.64e-05	-1.64e-05	-1.64e-05	-1.64e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.14e-04	 2.14e-04	 2.14e-04		(1):H2+2#<->2H#     
  -4.69e-05	-4.69e-05	-4.69e-05		(2):N2+2#<->2N#     
  -1.64e-05	-1.64e-05	-1.64e-05		(3):N#+H#<->NH#+#   
   1.07e-04	 1.07e-04	 1.07e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.63e-05	-1.63e-05	-1.63e-05	-1.63e-05	-1.63e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.70e-01	-1.70e-01	-1.70e-01	-1.70e-01	-1.70e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.07e+00	-1.07e+00	-1.07e+00	-1.07e+00	-1.07e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-7.63e-01	-7.63e-01	-7.63e-01	-7.63e-01	-7.63e-01	
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
-1.90e-06	-1.90e-06	-1.90e-06	-1.90e-06	-1.90e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		Q_N  
  -1.07	  -1.07	  -1.07	  -1.07	  -1.07		Q_NH 
  -0.76	  -0.76	  -0.76	  -0.76	  -0.76		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.63e-05	-1.63e-05	-1.63e-05		Q_H  
  -1.70e-01	-1.70e-01	-1.70e-01		Q_N  
  -1.07e+00	-1.07e+00	-1.07e+00		Q_NH 
  -7.63e-01	-7.63e-01	-7.63e-01		Q_NH2
  -1.90e-06	-1.90e-06	-1.90e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.17	  -0.17	  -0.17		Q_N  
  -1.07	  -1.07	  -1.07		Q_NH 
  -0.76	  -0.76	  -0.76		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-3.11e-01	-3.11e-01	-3.11e-01	-3.11e-01	-3.11e-01	
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
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: 00:00:00.049. 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-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.31	  -0.31	  -0.31	  -0.31	  -0.31		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.11e-01	-3.11e-01	-3.11e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.31	  -0.31	  -0.31		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.18	  -1.18	  -1.18	  -1.18	  -1.18		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.18e+00	-1.18e+00	-1.18e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.18	  -1.18	  -1.18		E1

    
Progress : [=====================================================================>>                             ]
Ratio    :   277/  401; Percent :  69.07%; Used Time :      00:07:38; Left Time :      00:03:29

D:\CATKINAS\Examples/result_curve/par1/data069.mat

Run the sample 70 now @ E1/eV: -1.31 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.021    1.094   -1.073    1.098    1.094    0.004    8.42e+04   9.07e+04   9.29e-01    TST     TST
(2):N2+2#<->2N#        -0.504    2.116   -2.620    1.001    2.116   -1.116    4.50e+05   1.99e-03   2.27e+08    TST     TST
(3):N#+H#<->NH#+#       1.454    1.438    0.017    1.454    1.438    0.017    1.80e+02   2.40e+02   7.52e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.720    1.580    0.140    1.720    1.580    0.140    1.85e+00   2.05e+01   9.02e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.158   -0.126    2.284    2.158    1.450    0.708    9.72e-04   1.93e+02   5.03e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.356. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.2373839985e-06
Q_N      =   8.3337846140e-02
Q_NH     =   5.2306831917e-01
Q_NH2    =   3.9358349002e-01
Q_v      =   1.1072916077e-06
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.7432812273005008e-06     7.7383377991842573e-06     4.9434281162423994e-09     9.9936158484095694e-01    (1):H2+2#<->2H#         1.098    0.004    2.755   8.42e+04   9.07e+04   9.29e-01 
2    :    1.3800043766184135e-05     1.3798395956812052e-05     1.6478093720807999e-09     9.9988059390245421e-01    (2):N2+2#<->2N#         1.001   -1.116    2.755   4.50e+05   1.99e-03   2.27e+08 
3    :    1.3891775441811228e-04     1.3891445879936809e-04     3.2956187441615999e-09     9.9997627647554510e-01    (3):N#+H#<->NH#+#       1.454    0.017    2.755   1.80e+02   2.40e+02   7.52e-01 
4    :    8.9291928022225722e-06     8.9258971834784110e-06     3.2956187441615999e-09     9.9963091638660317e-01    (4):NH#+H#<->NH2#+#     1.720    0.140    2.755   1.85e+00   2.05e+01   9.02e-02 
5    :    3.5323910392415247e-09     2.3677229507992481e-10     3.2956187441615999e-09     6.7028902646849811e-02    (5):NH2#+H#<->NH3+2#    2.158    0.708    2.755   9.72e-04   1.93e+02   5.03e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.9434281162423994e-09	   -1.6478093720807999e-09	    3.2956187441615999e-09	
Eapp : 	                     2.755	                     2.755	                     2.755	

Elapsed time: 00:00:01.528. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.90e-04	1.90e-04	1.90e-04	1.90e-04	1.90e-04	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-5.54e-05	-5.54e-05	-5.54e-05	-5.54e-05	-5.54e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.81e-05	-1.81e-05	-1.81e-05	-1.81e-05	-1.81e-05	
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
1.05e-04	1.05e-04	1.05e-04	1.05e-04	1.05e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.90e-04	 1.90e-04	 1.90e-04		(1):H2+2#<->2H#     
  -5.54e-05	-5.54e-05	-5.54e-05		(2):N2+2#<->2N#     
  -1.81e-05	-1.81e-05	-1.81e-05		(3):N#+H#<->NH#+#   
   1.05e-04	 1.05e-04	 1.05e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.85e-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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.67e-01	-1.67e-01	-1.67e-01	-1.67e-01	-1.67e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.05e+00	-1.05e+00	-1.05e+00	-1.05e+00	-1.05e+00	
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
-7.87e-01	-7.87e-01	-7.87e-01	-7.87e-01	-7.87e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.21e-06	-2.21e-06	-2.21e-06	-2.21e-06	-2.21e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		Q_N  
  -1.05	  -1.05	  -1.05	  -1.05	  -1.05		Q_NH 
  -0.79	  -0.79	  -0.79	  -0.79	  -0.79		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  
  -1.67e-01	-1.67e-01	-1.67e-01		Q_N  
  -1.05e+00	-1.05e+00	-1.05e+00		Q_NH 
  -7.87e-01	-7.87e-01	-7.87e-01		Q_NH2
  -2.21e-06	-2.21e-06	-2.21e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.17	  -0.17	  -0.17		Q_N  
  -1.05	  -1.05	  -1.05		Q_NH 
  -0.79	  -0.79	  -0.79		Q_NH2

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
-2.97e-01	-2.97e-01	-2.97e-01	-2.97e-01	-2.97e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.048. 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-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.30	  -0.30	  -0.30	  -0.30	  -0.30		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.97e-01	-2.97e-01	-2.97e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.30	  -0.30	  -0.30		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.18	  -1.18	  -1.18	  -1.18	  -1.18		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.18e+00	-1.18e+00	-1.18e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.18	  -1.18	  -1.18		E1

    
Progress : [==============================================================================================>>    ]
Ratio    :   378/  401; Percent :  94.26%; Used Time :      00:10:13; Left Time :      00:00:38

D:\CATKINAS\Examples/result_curve/par1/data070.mat

Run the sample 71 now @ E1/eV: -1.3 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.022    1.092   -1.070    1.100    1.092    0.007    8.19e+04   9.29e+04   8.82e-01    TST     TST
(2):N2+2#<->2N#        -0.488    2.112   -2.600    1.016    2.112   -1.096    3.44e+05   2.14e-03   1.61e+08    TST     TST
(3):N#+H#<->NH#+#       1.454    1.439    0.015    1.454    1.439    0.015    1.82e+02   2.35e+02   7.72e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.718    1.583    0.135    1.718    1.583    0.135    1.91e+00   1.96e+01   9.75e-02    TST     TST
(5):NH2#+H#<->NH3+2#    2.155   -0.120    2.275    2.155    1.456    0.699    1.02e-03   1.75e+02   5.83e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.341. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0476740548e-05
Q_N      =   8.1630514909e-02
Q_NH     =   5.1236268384e-01
Q_NH2    =   4.0599503578e-01
Q_v      =   1.2887307451e-06
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0199854964130893e-05     1.0193802636226102e-05     6.0523279047905169e-09     9.9940662608183406e-01    (1):H2+2#<->2H#         1.100    0.007    2.740   8.19e+04   9.29e+04   8.82e-01 
2    :    1.4284332495021349e-05     1.4282315052386418e-05     2.0174426349301722e-09     9.9985876535458462e-01    (2):N2+2#<->2N#         1.016   -1.096    2.740   3.44e+05   2.14e-03   1.61e+08 
3    :    1.5536948692694392e-04     1.5536545204167406e-04     4.0348852698603443e-09     9.9997403038814336e-01    (3):N#+H#<->NH#+#       1.454    0.015    2.740   1.82e+02   2.35e+02   7.72e-01 
4    :    1.0256489708463675e-05     1.0252454823193816e-05     4.0348852698603443e-09     9.9960660173367788e-01    (4):NH#+H#<->NH2#+#     1.718    0.135    2.740   1.91e+00   1.96e+01   9.75e-02 
5    :    4.3247604891423516e-09     2.8987521928200743e-10     4.0348852698603443e-09     6.7026883918719138e-02    (5):NH2#+H#<->NH3+2#    2.155    0.699    2.740   1.02e-03   1.75e+02   5.83e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.0523279047905169e-09	   -2.0174426349301722e-09	    4.0348852698603443e-09	
Eapp : 	                     2.740	                     2.740	                     2.740	

Elapsed time: 00:00:01.642. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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 ((2):N2+2#<->2N#)
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
-6.56e-05	-6.56e-05	-6.56e-05	-6.56e-05	-6.56e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.99e-05	-1.99e-05	-1.99e-05	-1.99e-05	-1.99e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.02e-04	1.02e-04	1.02e-04	1.02e-04	1.02e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.68e-04	 1.68e-04	 1.68e-04		(1):H2+2#<->2H#     
  -6.56e-05	-6.56e-05	-6.56e-05		(2):N2+2#<->2N#     
  -1.99e-05	-1.99e-05	-1.99e-05		(3):N#+H#<->NH#+#   
   1.02e-04	 1.02e-04	 1.02e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-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_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
-1.02e+00	-1.02e+00	-1.02e+00	-1.02e+00	-1.02e+00	
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
-8.12e-01	-8.12e-01	-8.12e-01	-8.12e-01	-8.12e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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-06	-2.58e-06	-2.58e-06	-2.58e-06	-2.58e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_N  
  -1.02	  -1.02	  -1.02	  -1.02	  -1.02		Q_NH 
  -0.81	  -0.81	  -0.81	  -0.81	  -0.81		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.10e-05	-2.10e-05	-2.10e-05		Q_H  
  -1.63e-01	-1.63e-01	-1.63e-01		Q_N  
  -1.02e+00	-1.02e+00	-1.02e+00		Q_NH 
  -8.12e-01	-8.12e-01	-8.12e-01		Q_NH2
  -2.58e-06	-2.58e-06	-2.58e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.16	  -0.16	  -0.16		Q_N  
  -1.02	  -1.02	  -1.02		Q_NH 
  -0.81	  -0.81	  -0.81		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-2.83e-01	-2.83e-01	-2.83e-01	-2.83e-01	-2.83e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.056. 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-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.83e-01	-2.83e-01	-2.83e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.28	  -0.28	  -0.28		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.17	  -1.17	  -1.17	  -1.17	  -1.17		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.17e+00	-1.17e+00	-1.17e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.17	  -1.17	  -1.17		E1

    
Progress : [============>>                                                                                      ]
Ratio    :    50/  401; Percent :  12.46%; Used Time :      00:01:52; Left Time :      00:13:25

D:\CATKINAS\Examples/result_curve/par1/data071.mat

Run the sample 72 now @ E1/eV: -1.29 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.024    1.091   -1.067    1.101    1.091    0.010    7.96e+04   9.51e+04   8.37e-01    TST     TST
(2):N2+2#<->2N#        -0.472    2.108   -2.580    1.032    2.108   -1.076    2.63e+05   2.31e-03   1.14e+08    TST     TST
(3):N#+H#<->NH#+#       1.454    1.440    0.014    1.454    1.440    0.014    1.83e+02   2.31e+02   7.92e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.716    1.586    0.131    1.716    1.586    0.131    1.98e+00   1.87e+01   1.05e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.153   -0.114    2.267    2.153    1.462    0.691    1.06e-03   1.58e+02   6.74e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   1.1874751532e-05
Q_N      =   7.9906806480e-02
Q_NH     =   5.0155291541e-01
Q_NH2    =   4.1852690442e-01
Q_v      =   1.4989398698e-06
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.3418582526797986e-05     1.3411182106841270e-05     7.4004199567164302e-09     9.9944849465717134e-01    (1):H2+2#<->2H#         1.101    0.010    2.724   7.96e+04   9.51e+04   8.37e-01 
2    :    1.4766688680980377e-05     1.4764221874328139e-05     2.4668066522388101e-09     9.9983294787981714e-01    (2):N2+2#<->2N#         1.032   -1.076    2.724   2.63e+05   2.31e-03   1.14e+08 
3    :    1.7354648980111661e-04     1.7354155618781213e-04     4.9336133044776202e-09     9.9997157180585949e-01    (3):N#+H#<->NH#+#       1.454    0.014    2.724   1.83e+02   2.31e+02   7.92e-01 
4    :    1.1765940281970000e-05     1.1761006668665523e-05     4.9336133044776202e-09     9.9958068686511714e-01    (4):NH#+H#<->NH2#+#     1.716    0.131    2.724   1.98e+00   1.87e+01   1.05e-01 
5    :    5.2880469795093251e-09     3.5443367503170471e-10     4.9336133044776202e-09     6.7025439903446629e-02    (5):NH2#+H#<->NH3+2#    2.153    0.691    2.724   1.06e-03   1.58e+02   6.74e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.4004199567164302e-09	   -2.4668066522388101e-09	    4.9336133044776202e-09	
Eapp : 	                     2.724	                     2.724	                     2.724	

Elapsed time: 00:00:01.582. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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 ((2):N2+2#<->2N#)
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
-7.75e-05	-7.75e-05	-7.75e-05	-7.75e-05	-7.75e-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
-2.18e-05	-2.18e-05	-2.18e-05	-2.18e-05	-2.18e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
9.84e-05	9.84e-05	9.84e-05	9.84e-05	9.84e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.48e-04	 1.48e-04	 1.48e-04		(1):H2+2#<->2H#     
  -7.75e-05	-7.75e-05	-7.75e-05		(2):N2+2#<->2N#     
  -2.18e-05	-2.18e-05	-2.18e-05		(3):N#+H#<->NH#+#   
   9.84e-05	 9.84e-05	 9.84e-05		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.37e-05	-2.37e-05	-2.37e-05	-2.37e-05	-2.37e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.60e-01	-1.60e-01	-1.60e-01	-1.60e-01	-1.60e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-8.37e-01	-8.37e-01	-8.37e-01	-8.37e-01	-8.37e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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-06	-3.00e-06	-3.00e-06	-3.00e-06	-3.00e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_N  
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		Q_NH 
  -0.84	  -0.84	  -0.84	  -0.84	  -0.84		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.37e-05	-2.37e-05	-2.37e-05		Q_H  
  -1.60e-01	-1.60e-01	-1.60e-01		Q_N  
  -1.00e+00	-1.00e+00	-1.00e+00		Q_NH 
  -8.37e-01	-8.37e-01	-8.37e-01		Q_NH2
  -3.00e-06	-3.00e-06	-3.00e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.16	  -0.16	  -0.16		Q_N  
  -1.00	  -1.00	  -1.00		Q_NH 
  -0.84	  -0.84	  -0.84		Q_NH2

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
-2.69e-01	-2.69e-01	-2.69e-01	-2.69e-01	-2.69e-01	
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
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: 00:00:00.051. 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-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.69e-01	-2.69e-01	-2.69e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	-1.16e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.16	  -1.16	  -1.16	  -1.16	  -1.16		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.16e+00	-1.16e+00	-1.16e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.16	  -1.16	  -1.16		E1

    
Progress : [===================================================================================>>               ]
Ratio    :   334/  401; Percent :  83.29%; Used Time :      00:09:05; Left Time :      00:01:51

D:\CATKINAS\Examples/result_curve/par1/data072.mat

Run the sample 73 now @ E1/eV: -1.28 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.025    1.089   -1.064    1.103    1.089    0.013    7.74e+04   9.74e+04   7.95e-01    TST     TST
(2):N2+2#<->2N#        -0.457    2.103   -2.560    1.047    2.103   -1.056    2.01e+05   2.49e-03   8.05e+07    TST     TST
(3):N#+H#<->NH#+#       1.453    1.441    0.012    1.453    1.441    0.012    1.84e+02   2.26e+02   8.13e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.714    1.588    0.126    1.714    1.588    0.126    2.04e+00   1.79e+01   1.14e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.150   -0.108    2.258    2.150    1.468    0.682    1.11e-03   1.43e+02   7.81e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.355. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.3450600844e-05
Q_N      =   7.8168799163e-02
Q_NH     =   4.9065215678e-01
Q_NH2    =   4.3116385114e-01
Q_v      =   1.7423110297e-06
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.7630238682959033e-05     1.7621201665436770e-05     9.0370175222632923e-09     9.9948741377330308e-01    (1):H2+2#<->2H#         1.103    0.013    2.709   7.74e+04   9.74e+04   7.95e-01 
2    :    1.5245623575003088e-05     1.5242611235828999e-05     3.0123391740877642e-09     9.9980241285905636e-01    (2):N2+2#<->2N#         1.047   -1.056    2.709   2.01e+05   2.49e-03   8.05e+07 
3    :    1.9359902940271851e-04     1.9359300472437032e-04     6.0246783481755285e-09     9.9996888063764178e-01    (3):N#+H#<->NH#+#       1.453    0.012    2.709   1.84e+02   2.26e+02   8.13e-01 
4    :    1.3480035259851540e-05     1.3474010581503364e-05     6.0246783481755285e-09     9.9955306657348897e-01    (4):NH#+H#<->NH2#+#     1.714    0.126    2.709   2.04e+00   1.79e+01   1.14e-01 
5    :    6.4574888308205741e-09     4.3281048264504608e-10     6.0246783481755285e-09     6.7024580914381141e-02    (5):NH2#+H#<->NH3+2#    2.150    0.682    2.709   1.11e-03   1.43e+02   7.81e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.0370175222632923e-09	   -3.0123391740877642e-09	    6.0246783481755285e-09	
Eapp : 	                     2.709	                     2.709	                     2.709	

Elapsed time: 00:00:01.609. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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 ((2):N2+2#<->2N#)
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
-9.17e-05	-9.17e-05	-9.17e-05	-9.17e-05	-9.17e-05	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-2.40e-05	-2.40e-05	-2.40e-05	-2.40e-05	-2.40e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
9.36e-05	9.36e-05	9.36e-05	9.36e-05	9.36e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.31e-04	 1.31e-04	 1.31e-04		(1):H2+2#<->2H#     
  -9.17e-05	-9.17e-05	-9.17e-05		(2):N2+2#<->2N#     
  -2.40e-05	-2.40e-05	-2.40e-05		(3):N#+H#<->NH#+#   
   9.36e-05	 9.36e-05	 9.36e-05		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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 intermediate of species (Q_N)
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
-1.56e-01	-1.56e-01	-1.56e-01	-1.56e-01	-1.56e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-9.81e-01	-9.81e-01	-9.81e-01	-9.81e-01	-9.81e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-8.62e-01	-8.62e-01	-8.62e-01	-8.62e-01	-8.62e-01	
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
-3.48e-06	-3.48e-06	-3.48e-06	-3.48e-06	-3.48e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_N  
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		Q_NH 
  -0.86	  -0.86	  -0.86	  -0.86	  -0.86		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.69e-05	-2.69e-05	-2.69e-05		Q_H  
  -1.56e-01	-1.56e-01	-1.56e-01		Q_N  
  -9.81e-01	-9.81e-01	-9.81e-01		Q_NH 
  -8.62e-01	-8.62e-01	-8.62e-01		Q_NH2
  -3.48e-06	-3.48e-06	-3.48e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.16	  -0.16	  -0.16		Q_N  
  -0.98	  -0.98	  -0.98		Q_NH 
  -0.86	  -0.86	  -0.86		Q_NH2

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
-2.55e-01	-2.55e-01	-2.55e-01	-2.55e-01	-2.55e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.64e-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: 00:00:00.048. 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-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.55e-01	-2.55e-01	-2.55e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.15	  -1.15	  -1.15	  -1.15	  -1.15		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.15e+00	-1.15e+00	-1.15e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.15	  -1.15	  -1.15		E1

    
Progress : [================================>>                                                                  ]
Ratio    :   131/  401; Percent :  32.66%; Used Time :      00:03:54; Left Time :      00:08:13

D:\CATKINAS\Examples/result_curve/par1/data073.mat

Run the sample 74 now @ E1/eV: -1.27 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.027    1.088   -1.061    1.104    1.088    0.016    7.53e+04   9.97e+04   7.55e-01    TST     TST
(2):N2+2#<->2N#        -0.441    2.099   -2.540    1.063    2.099   -1.036    1.54e+05   2.69e-03   5.70e+07    TST     TST
(3):N#+H#<->NH#+#       1.453    1.442    0.011    1.453    1.442    0.011    1.85e+02   2.22e+02   8.34e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.712    1.591    0.122    1.712    1.591    0.122    2.11e+00   1.72e+01   1.23e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.147   -0.102    2.249    2.147    1.474    0.674    1.17e-03   1.29e+02   9.04e-06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   1.5225644665e-05
Q_N      =   7.6418646607e-02
Q_NH     =   4.7967401694e-01
Q_NH2    =   4.4389008693e-01
Q_v      =   2.0238792971e-06
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.3133675388931773e-05     2.3122654297707794e-05     1.1021091223978886e-08     9.9952359099716370e-01    (1):H2+2#<->2H#         1.104    0.016    2.694   7.53e+04   9.97e+04   7.55e-01 
2    :    1.5719624259520416e-05     1.5715950562445757e-05     3.6736970746596286e-09     9.9976629867139255e-01    (2):N2+2#<->2N#         1.063   -1.036    2.694   1.54e+05   2.69e-03   5.70e+07 
3    :    2.1568681846456057e-04     2.1567947107041123e-04     7.3473941493192571e-09     9.9996593489485530e-01    (3):N#+H#<->NH#+#       1.453    0.011    2.694   1.85e+02   2.22e+02   8.34e-01 
4    :    1.5423672568284799e-05     1.5416325174135481e-05     7.3473941493192571e-09     9.9952362875205047e-01    (4):NH#+H#<->NH2#+#     1.712    0.122    2.694   2.11e+00   1.72e+01   1.23e-01 
5    :    7.8752258366874407e-09     5.2783168736818354e-10     7.3473941493192571e-09     6.7024323913256259e-02    (5):NH2#+H#<->NH3+2#    2.147    0.674    2.694   1.17e-03   1.29e+02   9.04e-06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1021091223978886e-08	   -3.6736970746596286e-09	    7.3473941493192571e-09	
Eapp : 	                     2.694	                     2.694	                     2.694	

Elapsed time: 00:00:01.664. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.15e-04	1.15e-04	1.15e-04	1.15e-04	1.15e-04	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-1.08e-04	-1.08e-04	-1.08e-04	-1.08e-04	-1.08e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-2.64e-05	-2.64e-05	-2.64e-05	-2.64e-05	-2.64e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
8.77e-05	8.77e-05	8.77e-05	8.77e-05	8.77e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.15e-04	 1.15e-04	 1.15e-04		(1):H2+2#<->2H#     
  -1.08e-04	-1.08e-04	-1.08e-04		(2):N2+2#<->2N#     
  -2.64e-05	-2.64e-05	-2.64e-05		(3):N#+H#<->NH#+#   
   8.77e-05	 8.77e-05	 8.77e-05		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.05e-05	-3.05e-05	-3.05e-05	-3.05e-05	-3.05e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_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
-9.59e-01	-9.59e-01	-9.59e-01	-9.59e-01	-9.59e-01	
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
-8.88e-01	-8.88e-01	-8.88e-01	-8.88e-01	-8.88e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-4.05e-06	-4.05e-06	-4.05e-06	-4.05e-06	-4.05e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_N  
  -0.96	  -0.96	  -0.96	  -0.96	  -0.96		Q_NH 
  -0.89	  -0.89	  -0.89	  -0.89	  -0.89		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.05e-05	-3.05e-05	-3.05e-05		Q_H  
  -1.53e-01	-1.53e-01	-1.53e-01		Q_N  
  -9.59e-01	-9.59e-01	-9.59e-01		Q_NH 
  -8.88e-01	-8.88e-01	-8.88e-01		Q_NH2
  -4.05e-06	-4.05e-06	-4.05e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.15	  -0.15	  -0.15		Q_N  
  -0.96	  -0.96	  -0.96		Q_NH 
  -0.89	  -0.89	  -0.89		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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-01	-2.40e-01	-2.40e-01	-2.40e-01	-2.40e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.049. 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-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.24	  -0.24	  -0.24	  -0.24	  -0.24		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.40e-01	-2.40e-01	-2.40e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.24	  -0.24	  -0.24		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.15	  -1.15	  -1.15	  -1.15	  -1.15		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.15e+00	-1.15e+00	-1.15e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.15	  -1.15	  -1.15		E1

    
Progress : [================================>>                                                                  ]
Ratio    :   129/  401; Percent :  32.16%; Used Time :      00:03:53; Left Time :      00:08:21

D:\CATKINAS\Examples/result_curve/par1/data074.mat

Run the sample 75 now @ E1/eV: -1.26 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.029    1.087   -1.058    1.106    1.087    0.019    7.32e+04   1.02e+05   7.17e-01    TST     TST
(2):N2+2#<->2N#        -0.426    2.094   -2.520    1.079    2.094   -1.016    1.17e+05   2.90e-03   4.04e+07    TST     TST
(3):N#+H#<->NH#+#       1.452    1.443    0.009    1.452    1.443    0.009    1.87e+02   2.18e+02   8.56e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.710    1.593    0.117    1.710    1.593    0.117    2.18e+00   1.64e+01   1.33e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.145   -0.096    2.241    2.145    1.480    0.665    1.22e-03   1.16e+02   1.05e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.365. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.7223641721e-05
Q_N      =   7.4658567353e-02
Q_NH     =   4.6863250583e-01
Q_NH2    =   4.5668935376e-01
Q_v      =   2.3494130220e-06
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.0315362519555567e-05     3.0301939463516773e-05     1.3423056038792782e-08     9.9955721934612740e-01    (1):H2+2#<->2H#         1.106    0.019    2.680   7.32e+04   1.02e+05   7.17e-01 
2    :    1.6187165720343958e-05     1.6182691368331029e-05     4.4743520129309272e-09     9.9972358644556858e-01    (2):N2+2#<->2N#         1.079   -1.016    2.680   1.17e+05   2.90e-03   4.04e+07 
3    :    2.3997927058613794e-04     2.3997032188211208e-04     8.9487040258618543e-09     9.9996271051243713e-01    (3):N#+H#<->NH#+#       1.452    0.009    2.680   1.87e+02   2.18e+02   8.56e-01 
4    :    1.7624369389885866e-05     1.7615420685860005e-05     8.9487040258618543e-09     9.9949225394521080e-01    (4):NH#+H#<->NH2#+#     1.710    0.117    2.680   2.18e+00   1.64e+01   1.33e-01 
5    :    9.5915764985382525e-09     6.4287247267639759e-10     8.9487040258618543e-09     6.7024693258128182e-02    (5):NH2#+H#<->NH3+2#    2.145    0.665    2.680   1.22e-03   1.16e+02   1.05e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3423056038792782e-08	   -4.4743520129309272e-09	    8.9487040258618543e-09	
Eapp : 	                     2.680	                     2.680	                     2.680	

Elapsed time: 00:00:01.527. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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 ((2):N2+2#<->2N#)
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
-1.28e-04	-1.28e-04	-1.28e-04	-1.28e-04	-1.28e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-2.90e-05	-2.90e-05	-2.90e-05	-2.90e-05	-2.90e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
8.05e-05	8.05e-05	8.05e-05	8.05e-05	8.05e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.00e-04	 1.00e-04	 1.00e-04		(1):H2+2#<->2H#     
  -1.28e-04	-1.28e-04	-1.28e-04		(2):N2+2#<->2N#     
  -2.90e-05	-2.90e-05	-2.90e-05		(3):N#+H#<->NH#+#   
   8.05e-05	 8.05e-05	 8.05e-05		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.44e-05	-3.44e-05	-3.44e-05	-3.44e-05	-3.44e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
Elapsed time: 00:00:00.052. 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 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
-9.13e-01	-9.13e-01	-9.13e-01	-9.13e-01	-9.13e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-4.70e-06	-4.70e-06	-4.70e-06	-4.70e-06	-4.70e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_N  
  -0.94	  -0.94	  -0.94	  -0.94	  -0.94		Q_NH 
  -0.91	  -0.91	  -0.91	  -0.91	  -0.91		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.44e-05	-3.44e-05	-3.44e-05		Q_H  
  -1.49e-01	-1.49e-01	-1.49e-01		Q_N  
  -9.37e-01	-9.37e-01	-9.37e-01		Q_NH 
  -9.13e-01	-9.13e-01	-9.13e-01		Q_NH2
  -4.70e-06	-4.70e-06	-4.70e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.15	  -0.15	  -0.15		Q_N  
  -0.94	  -0.94	  -0.94		Q_NH 
  -0.91	  -0.91	  -0.91		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-2.26e-01	-2.26e-01	-2.26e-01	-2.26e-01	-2.26e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.053. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.18e-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.26e-01	-2.26e-01	-2.26e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.14e+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    :   290/  401; Percent :  72.31%; Used Time :      00:08:01; Left Time :      00:03:08

D:\CATKINAS\Examples/result_curve/par1/data075.mat

Run the sample 76 now @ E1/eV: -1.25 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.030    1.085   -1.055    1.108    1.085    0.022    7.12e+04   1.05e+05   6.81e-01    TST     TST
(2):N2+2#<->2N#        -0.410    2.090   -2.500    1.094    2.090   -0.996    8.96e+04   3.13e-03   2.86e+07    TST     TST
(3):N#+H#<->NH#+#       1.452    1.444    0.007    1.452    1.444    0.007    1.88e+02   2.14e+02   8.79e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.708    1.596    0.113    1.708    1.596    0.113    2.26e+00   1.57e+01   1.44e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.142   -0.090    2.232    2.142    1.486    0.657    1.28e-03   1.05e+02   1.21e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.324. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.9471006955e-05
Q_N      =   7.2890833702e-02
Q_NH     =   4.5754196491e-01
Q_NH2    =   4.6954500486e-01
Q_v      =   2.7255163169e-06
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.9674384417167024e-05     3.9658057547163465e-05     1.6326870003562071e-08     9.9958847830298037e-01    (1):H2+2#<->2H#         1.108    0.022    2.665   7.12e+04   1.05e+05   6.81e-01 
2    :    1.6646723541900855e-05     1.6641281251899668e-05     5.4422900011873572e-09     9.9967307140125872e-01    (2):N2+2#<->2N#         1.094   -0.996    2.665   8.96e+04   3.13e-03   2.86e+07 
3    :    2.6665574546665187e-04     2.6664486088664953e-04     1.0884580002374714e-08     9.9995918115327564e-01    (3):N#+H#<->NH#+#       1.452    0.007    2.665   1.88e+02   2.14e+02   8.79e-01 
4    :    2.0112489060956324e-05     2.0101604480953949e-05     1.0884580002374714e-08     9.9945881487023380e-01    (4):NH#+H#<->NH2#+#     1.708    0.113    2.665   2.26e+00   1.57e+01   1.44e-01 
5    :    1.1666538139914559e-08     7.8195813753984403e-10     1.0884580002374714e-08     6.7025721611841463e-02    (5):NH2#+H#<->NH3+2#    2.142    0.657    2.665   1.28e-03   1.05e+02   1.21e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6326870003562071e-08	   -5.4422900011873572e-09	    1.0884580002374714e-08	
Eapp : 	                     2.665	                     2.665	                     2.665	

Elapsed time: 00:00:01.559. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
8.70e-05	8.70e-05	8.70e-05	8.70e-05	8.70e-05	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-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 ((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
-3.19e-05	-3.19e-05	-3.19e-05	-3.19e-05	-3.19e-05	
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
7.19e-05	7.19e-05	7.19e-05	7.19e-05	7.19e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.70e-05	 8.70e-05	 8.70e-05		(1):H2+2#<->2H#     
  -1.52e-04	-1.52e-04	-1.52e-04		(2):N2+2#<->2N#     
  -3.19e-05	-3.19e-05	-3.19e-05		(3):N#+H#<->NH#+#   
   7.19e-05	 7.19e-05	 7.19e-05		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.89e-05	-3.89e-05	-3.89e-05	-3.89e-05	-3.89e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
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
-9.15e-01	-9.15e-01	-9.15e-01	-9.15e-01	-9.15e-01	
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
-9.39e-01	-9.39e-01	-9.39e-01	-9.39e-01	-9.39e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-5.45e-06	-5.45e-06	-5.45e-06	-5.45e-06	-5.45e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_N  
  -0.92	  -0.92	  -0.92	  -0.92	  -0.92		Q_NH 
  -0.94	  -0.94	  -0.94	  -0.94	  -0.94		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.89e-05	-3.89e-05	-3.89e-05		Q_H  
  -1.46e-01	-1.46e-01	-1.46e-01		Q_N  
  -9.15e-01	-9.15e-01	-9.15e-01		Q_NH 
  -9.39e-01	-9.39e-01	-9.39e-01		Q_NH2
  -5.45e-06	-5.45e-06	-5.45e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.15	  -0.15	  -0.15		Q_N  
  -0.92	  -0.92	  -0.92		Q_NH 
  -0.94	  -0.94	  -0.94		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-2.11e-01	-2.11e-01	-2.11e-01	-2.11e-01	-2.11e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.64e-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: 00:00:00.048. 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-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.11e-01	-2.11e-01	-2.11e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.21	  -0.21	  -0.21		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.13	  -1.13	  -1.13	  -1.13	  -1.13		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.13e+00	-1.13e+00	-1.13e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.13	  -1.13	  -1.13		E1

    
Progress : [===========================================================================>>                       ]
Ratio    :   301/  401; Percent :  75.06%; Used Time :      00:08:15; Left Time :      00:02:47

D:\CATKINAS\Examples/result_curve/par1/data076.mat

Run the sample 77 now @ E1/eV: -1.24 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.032    1.084   -1.052    1.109    1.084    0.025    6.93e+04   1.07e+05   6.46e-01    TST     TST
(2):N2+2#<->2N#        -0.394    2.086   -2.480    1.110    2.086   -0.976    6.85e+04   3.38e-03   2.03e+07    TST     TST
(3):N#+H#<->NH#+#       1.452    1.446    0.006    1.452    1.446    0.006    1.89e+02   2.10e+02   9.02e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.706    1.598    0.108    1.706    1.598    0.108    2.33e+00   1.50e+01   1.55e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.139   -0.085    2.224    2.139    1.491    0.648    1.34e-03   9.51e+01   1.40e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.342. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.1997091085e-05
Q_N      =   7.1117759996e-02
Q_NH     =   4.4641699395e-01
Q_NH2    =   4.8244008922e-01
Q_v      =   3.1597454129e-06
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.1854375677729175e-05     5.1834543181544752e-05     1.9832496184422718e-08     9.9961753476104542e-01    (1):H2+2#<->2H#         1.109    0.025    2.651   6.93e+04   1.07e+05   6.46e-01 
2    :    1.7096787076249547e-05     1.7090176244188074e-05     6.6108320614742390e-09     9.9961332898210697e-01    (2):N2+2#<->2N#         1.110   -0.976    2.651   6.85e+04   3.38e-03   2.03e+07 
3    :    2.9590578807835210e-04     2.9589256641422912e-04     1.3221664122948478e-08     9.9995531799425486e-01    (3):N#+H#<->NH#+#       1.452    0.006    2.651   1.89e+02   2.10e+02   9.02e-01 
4    :    2.2921483891851091e-05     2.2908262227728143e-05     1.3221664122948478e-08     9.9942317590844765e-01    (4):NH#+H#<->NH2#+#     1.706    0.108    2.651   2.33e+00   1.50e+01   1.55e-01 
5    :    1.4171546780942644e-08     9.4988265799416631e-10     1.3221664122948478e-08     6.7027451038127489e-02    (5):NH2#+H#<->NH3+2#    2.139    0.648    2.651   1.34e-03   9.51e+01   1.40e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.9832496184422718e-08	   -6.6108320614742390e-09	    1.3221664122948478e-08	
Eapp : 	                     2.651	                     2.651	                     2.651	

Elapsed time: 00:00:01.602. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
7.52e-05	7.52e-05	7.52e-05	7.52e-05	7.52e-05	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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-04	-1.79e-04	-1.79e-04	-1.79e-04	-1.79e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-3.51e-05	-3.51e-05	-3.51e-05	-3.51e-05	-3.51e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
6.18e-05	6.18e-05	6.18e-05	6.18e-05	6.18e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.52e-05	 7.52e-05	 7.52e-05		(1):H2+2#<->2H#     
  -1.79e-04	-1.79e-04	-1.79e-04		(2):N2+2#<->2N#     
  -3.51e-05	-3.51e-05	-3.51e-05		(3):N#+H#<->NH#+#   
   6.18e-05	 6.18e-05	 6.18e-05		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.40e-05	-4.40e-05	-4.40e-05	-4.40e-05	-4.40e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.42e-01	-1.42e-01	-1.42e-01	-1.42e-01	-1.42e-01	
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
-8.93e-01	-8.93e-01	-8.93e-01	-8.93e-01	-8.93e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-9.65e-01	-9.65e-01	-9.65e-01	-9.65e-01	-9.65e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-6.32e-06	-6.32e-06	-6.32e-06	-6.32e-06	-6.32e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_N  
  -0.89	  -0.89	  -0.89	  -0.89	  -0.89		Q_NH 
  -0.96	  -0.96	  -0.96	  -0.96	  -0.96		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.40e-05	-4.40e-05	-4.40e-05		Q_H  
  -1.42e-01	-1.42e-01	-1.42e-01		Q_N  
  -8.93e-01	-8.93e-01	-8.93e-01		Q_NH 
  -9.65e-01	-9.65e-01	-9.65e-01		Q_NH2
  -6.32e-06	-6.32e-06	-6.32e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		Q_N  
  -0.89	  -0.89	  -0.89		Q_NH 
  -0.96	  -0.96	  -0.96		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-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_N2)
Elapsed time: 00:00:00.137. 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: 00:00:00.051. 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-02	7.18e-02	7.18e-02	7.18e-02	7.18e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.20	  -0.20	  -0.20	  -0.20	  -0.20		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.97e-01	-1.97e-01	-1.97e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.18e-02	 7.18e-02	 7.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.20	  -0.20	  -0.20		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.12	  -1.12	  -1.12	  -1.12	  -1.12		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.12e+00	-1.12e+00	-1.12e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.12	  -1.12	  -1.12		E1

    
Progress : [=========================================================>>                                         ]
Ratio    :   231/  401; Percent :  57.60%; Used Time :      00:06:25; Left Time :      00:04:49

D:\CATKINAS\Examples/result_curve/par1/data077.mat

Run the sample 78 now @ E1/eV: -1.23 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.034    1.083   -1.049    1.111    1.083    0.028    6.73e+04   1.10e+05   6.14e-01    TST     TST
(2):N2+2#<->2N#        -0.379    2.081   -2.460    1.125    2.081   -0.956    5.23e+04   3.65e-03   1.44e+07    TST     TST
(3):N#+H#<->NH#+#       1.451    1.447    0.004    1.451    1.447    0.004    1.90e+02   2.06e+02   9.25e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.705    1.601    0.103    1.705    1.601    0.103    2.41e+00   1.44e+01   1.68e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.137   -0.079    2.216    2.137    1.497    0.640    1.40e-03   8.60e+01   1.63e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   2.4834488803e-05
Q_N      =   6.9341690437e-02
Q_NH     =   4.3527237493e-01
Q_NH2    =   4.9535743940e-01
Q_v      =   3.6607407454e-06
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.7684273750686939e-05     6.7660214962990007e-05     2.4058787696933348e-08     9.9964454390416368e-01    (1):H2+2#<->2H#         1.111    0.028    2.636   6.73e+04   1.10e+05   6.14e-01 
2    :    1.7535872927488110e-05     1.7527853331589130e-05     8.0195958989777837e-09     9.9954267483961934e-01    (2):N2+2#<->2N#         1.125   -0.956    2.636   5.23e+04   3.65e-03   1.44e+07 
3    :    3.2792936614116250e-04     3.2791332694936454e-04     1.6039191797955567e-08     9.9995108949226874e-01    (3):N#+H#<->NH#+#       1.451    0.004    2.636   1.90e+02   2.06e+02   9.25e-01 
4    :    2.6088155189242592e-05     2.6072115997444635e-05     1.6039191797955567e-08     9.9938519256415004e-01    (4):NH#+H#<->NH2#+#     1.705    0.103    2.636   2.41e+00   1.44e+01   1.68e-01 
5    :    1.7191539565873484e-08     1.1523477679179168e-09     1.6039191797955567e-08     6.7029934317541576e-02    (5):NH2#+H#<->NH3+2#    2.137    0.640    2.636   1.40e-03   8.60e+01   1.63e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.4058787696933348e-08	   -8.0195958989777837e-09	    1.6039191797955567e-08	
Eapp : 	                     2.636	                     2.636	                     2.636	

Elapsed time: 00:00:01.544. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
6.47e-05	6.47e-05	6.47e-05	6.47e-05	6.47e-05	
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
-2.12e-04	-2.12e-04	-2.12e-04	-2.12e-04	-2.12e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
-3.86e-05	-3.86e-05	-3.86e-05	-3.86e-05	-3.86e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
5.00e-05	5.00e-05	5.00e-05	5.00e-05	5.00e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.47e-05	 6.47e-05	 6.47e-05		(1):H2+2#<->2H#     
  -2.12e-04	-2.12e-04	-2.12e-04		(2):N2+2#<->2N#     
  -3.86e-05	-3.86e-05	-3.86e-05		(3):N#+H#<->NH#+#   
   5.00e-05	 5.00e-05	 5.00e-05		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.97e-05	-4.97e-05	-4.97e-05	-4.97e-05	-4.97e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_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
-8.71e-01	-8.71e-01	-8.71e-01	-8.71e-01	-8.71e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-9.91e-01	-9.91e-01	-9.91e-01	-9.91e-01	-9.91e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-7.32e-06	-7.32e-06	-7.32e-06	-7.32e-06	-7.32e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_N  
  -0.87	  -0.87	  -0.87	  -0.87	  -0.87		Q_NH 
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.97e-05	-4.97e-05	-4.97e-05		Q_H  
  -1.39e-01	-1.39e-01	-1.39e-01		Q_N  
  -8.71e-01	-8.71e-01	-8.71e-01		Q_NH 
  -9.91e-01	-9.91e-01	-9.91e-01		Q_NH2
  -7.32e-06	-7.32e-06	-7.32e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		Q_N  
  -0.87	  -0.87	  -0.87		Q_NH 
  -0.99	  -0.99	  -0.99		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.82e-01	-1.82e-01	-1.82e-01	-1.82e-01	-1.82e-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
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: 00:00:00.054. 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-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.18	  -0.18	  -0.18	  -0.18	  -0.18		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.82e-01	-1.82e-01	-1.82e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.18	  -0.18	  -0.18		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

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
-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.12	  -1.12	  -1.12	  -1.12	  -1.12		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.12e+00	-1.12e+00	-1.12e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.12	  -1.12	  -1.12		E1

    
Progress : [=======================================================>>                                           ]
Ratio    :   221/  401; Percent :  55.11%; Used Time :      00:06:12; Left Time :      00:05:09

D:\CATKINAS\Examples/result_curve/par1/data078.mat

Run the sample 79 now @ E1/eV: -1.22 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.035    1.081   -1.046    1.112    1.081    0.031    6.55e+04   1.12e+05   5.83e-01    TST     TST
(2):N2+2#<->2N#        -0.363    2.077   -2.440    1.141    2.077   -0.936    4.00e+04   3.93e-03   1.02e+07    TST     TST
(3):N#+H#<->NH#+#       1.451    1.448    0.003    1.451    1.448    0.003    1.92e+02   2.02e+02   9.50e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.703    1.604    0.099    1.703    1.604    0.099    2.50e+00   1.38e+01   1.81e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.134   -0.073    2.207    2.134    1.503    0.631    1.46e-03   7.77e+01   1.88e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.329. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.8019378754e-05
Q_N      =   6.7564986590e-02
Q_NH     =   4.2412299396e-01
Q_NH2    =   5.0827976169e-01
Q_v      =   4.2383768910e-06
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.8230263155532603e-05     8.8201116290387508e-05     2.9146865145093445e-08     9.9966965002593600e-01    (1):H2+2#<->2H#         1.112    0.031    2.622   6.55e+04   1.12e+05   5.83e-01 
2    :    1.7962538588821872e-05     1.7952822967106842e-05     9.7156217150311482e-09     9.9945911755919192e-01    (2):N2+2#<->2N#         1.141   -0.936    2.622   4.00e+04   3.93e-03   1.02e+07 
3    :    3.6293711155003047e-04     3.6291768030660037e-04     1.9431243430062296e-08     9.9994646112835617e-01    (3):N#+H#<->NH#+#       1.451    0.003    2.622   1.92e+02   2.02e+02   9.50e-01 
4    :    2.9652931985752228e-05     2.9633500742322165e-05     1.9431243430062296e-08     9.9934471088931787e-01    (4):NH#+H#<->NH2#+#     1.703    0.099    2.622   2.50e+00   1.38e+01   1.81e-01 
5    :    2.0827369409831780e-08     1.3961259797694843e-09     1.9431243430062296e-08     6.7033236521479675e-02    (5):NH2#+H#<->NH3+2#    2.134    0.631    2.622   1.46e-03   7.77e+01   1.88e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.9146865145093445e-08	   -9.7156217150311482e-09	    1.9431243430062296e-08	
Eapp : 	                     2.622	                     2.622	                     2.622	

Elapsed time: 00:00:01.582. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
5.53e-05	5.53e-05	5.53e-05	5.53e-05	5.53e-05	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-2.51e-04	-2.51e-04	-2.51e-04	-2.51e-04	-2.51e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-4.24e-05	-4.24e-05	-4.24e-05	-4.24e-05	-4.24e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
3.64e-05	3.64e-05	3.64e-05	3.64e-05	3.64e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.53e-05	 5.53e-05	 5.53e-05		(1):H2+2#<->2H#     
  -2.51e-04	-2.51e-04	-2.51e-04		(2):N2+2#<->2N#     
  -4.24e-05	-4.24e-05	-4.24e-05		(3):N#+H#<->NH#+#   
   3.64e-05	 3.64e-05	 3.64e-05		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.60e-05	-5.60e-05	-5.60e-05	-5.60e-05	-5.60e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.35e-01	-1.35e-01	-1.35e-01	-1.35e-01	-1.35e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-8.48e-01	-8.48e-01	-8.48e-01	-8.48e-01	-8.48e-01	
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
-1.02e+00	-1.02e+00	-1.02e+00	-1.02e+00	-1.02e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.48e-06	-8.48e-06	-8.48e-06	-8.48e-06	-8.48e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_N  
  -0.85	  -0.85	  -0.85	  -0.85	  -0.85		Q_NH 
  -1.02	  -1.02	  -1.02	  -1.02	  -1.02		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.60e-05	-5.60e-05	-5.60e-05		Q_H  
  -1.35e-01	-1.35e-01	-1.35e-01		Q_N  
  -8.48e-01	-8.48e-01	-8.48e-01		Q_NH 
  -1.02e+00	-1.02e+00	-1.02e+00		Q_NH2
  -8.48e-06	-8.48e-06	-8.48e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		Q_N  
  -0.85	  -0.85	  -0.85		Q_NH 
  -1.02	  -1.02	  -1.02		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.67e-01	-1.67e-01	-1.67e-01	-1.67e-01	-1.67e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.057. 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-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.67e-01	-1.67e-01	-1.67e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.17	  -0.17	  -0.17		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.11e+00	-1.11e+00	-1.11e+00	-1.11e+00	-1.11e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.11	  -1.11	  -1.11	  -1.11	  -1.11		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.11e+00	-1.11e+00	-1.11e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.11	  -1.11	  -1.11		E1

    
Progress : [============================>>                                                                      ]
Ratio    :   115/  401; Percent :  28.67%; Used Time :      00:03:29; Left Time :      00:08:51

D:\CATKINAS\Examples/result_curve/par1/data079.mat

Run the sample 80 now @ E1/eV: -1.21 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.037    1.080   -1.043    1.114    1.080    0.034    6.37e+04   1.15e+05   5.54e-01    TST     TST
(2):N2+2#<->2N#        -0.348    2.072   -2.420    1.157    2.072   -0.916    3.06e+04   4.24e-03   7.20e+06    TST     TST
(3):N#+H#<->NH#+#       1.450    1.449    0.002    1.450    1.449    0.002    1.93e+02   1.98e+02   9.74e-01    TST     TST
(4):NH#+H#<->NH2#+#     1.701    1.606    0.095    1.701    1.606    0.095    2.58e+00   1.32e+01   1.96e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.132   -0.067    2.199    2.132    1.509    0.623    1.53e-03   7.02e+01   2.18e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.315. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.1591898811e-05
Q_N      =   6.5790014691e-02
Q_NH     =   4.1298376188e-01
Q_NH2    =   5.2118972760e-01
Q_v      =   4.9039327752e-06
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1486191325717256e-04     1.1482664919017700e-04     3.5264066995562449e-08     9.9969298729234457e-01    (1):H2+2#<->2H#         1.114    0.034    2.608   6.37e+04   1.15e+05   5.54e-01 
2    :    1.8375396070096665e-05     1.8363641381098145e-05     1.1754688998520818e-08     9.9936030282266131e-01    (2):N2+2#<->2N#         1.157   -0.916    2.608   3.06e+04   4.24e-03   7.20e+06 
3    :    4.0115057284588853e-04     4.0112706346789146e-04     2.3509377997041635e-08     9.9994139512794344e-01    (3):N#+H#<->NH#+#       1.450    0.002    2.608   1.93e+02   1.98e+02   9.74e-01 
4    :    3.3660170258188427e-05     3.3636660880191387e-05     2.3509377997041635e-08     9.9930156687216032e-01    (4):NH#+H#<->NH2#+#     1.701    0.095    2.608   2.58e+00   1.32e+01   1.96e-01 
5    :    2.5198629534142712e-08     1.6892515371010785e-09     2.3509377997041635e-08     6.7037436889662530e-02    (5):NH2#+H#<->NH3+2#    2.132    0.623    2.608   1.53e-03   7.02e+01   2.18e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.5264066995562449e-08	   -1.1754688998520818e-08	    2.3509377997041635e-08	
Eapp : 	                     2.608	                     2.608	                     2.608	

Elapsed time: 00:00:01.574. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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 ((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
-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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.67e-05	-4.67e-05	-4.67e-05	-4.67e-05	-4.67e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.08e-05	2.08e-05	2.08e-05	2.08e-05	2.08e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.69e-05	 4.69e-05	 4.69e-05		(1):H2+2#<->2H#     
  -2.97e-04	-2.97e-04	-2.97e-04		(2):N2+2#<->2N#     
  -4.67e-05	-4.67e-05	-4.67e-05		(3):N#+H#<->NH#+#   
   2.08e-05	 2.08e-05	 2.08e-05		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.32e-05	-6.32e-05	-6.32e-05	-6.32e-05	-6.32e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.32e-01	-1.32e-01	-1.32e-01	-1.32e-01	-1.32e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-8.26e-01	-8.26e-01	-8.26e-01	-8.26e-01	-8.26e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.04e+00	-1.04e+00	-1.04e+00	-1.04e+00	-1.04e+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
-9.81e-06	-9.81e-06	-9.81e-06	-9.81e-06	-9.81e-06	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_N  
  -0.83	  -0.83	  -0.83	  -0.83	  -0.83		Q_NH 
  -1.04	  -1.04	  -1.04	  -1.04	  -1.04		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.32e-05	-6.32e-05	-6.32e-05		Q_H  
  -1.32e-01	-1.32e-01	-1.32e-01		Q_N  
  -8.26e-01	-8.26e-01	-8.26e-01		Q_NH 
  -1.04e+00	-1.04e+00	-1.04e+00		Q_NH2
  -9.81e-06	-9.81e-06	-9.81e-06		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		Q_N  
  -0.83	  -0.83	  -0.83		Q_NH 
  -1.04	  -1.04	  -1.04		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
-1.53e-01	-1.53e-01	-1.53e-01	-1.53e-01	-1.53e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.047. 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-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.53e-01	-1.53e-01	-1.53e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.15	  -0.15	  -0.15		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.10e+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    :   304/  401; Percent :  75.81%; Used Time :      00:08:20; Left Time :      00:02:42

D:\CATKINAS\Examples/result_curve/par1/data080.mat

Run the sample 81 now @ E1/eV: -1.2 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.038    1.078   -1.040    1.116    1.078    0.037    6.19e+04   1.18e+05   5.26e-01    TST     TST
(2):N2+2#<->2N#        -0.332    2.068   -2.400    1.172    2.068   -0.896    2.34e+04   4.58e-03   5.10e+06    TST     TST
(3):N#+H#<->NH#+#       1.450    1.450    0.000    1.450    1.450    0.000    1.94e+02   1.94e+02   1.00e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.699    1.609    0.090    1.699    1.609    0.090    2.67e+00   1.26e+01   2.12e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.129   -0.061    2.190    2.129    1.515    0.614    1.60e-03   6.35e+01   2.52e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   3.5596560673e-05
Q_N      =   6.4019132914e-02
Q_NH     =   4.0186953464e-01
Q_NH2    =   5.3407006560e-01
Q_v      =   5.6702849159e-06
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.4933630253675890e-04     1.4929369397036094e-04     4.2608566397982773e-08     9.9971468045161027e-01    (1):H2+2#<->2H#         1.116    0.037    2.594   6.19e+04   1.18e+05   5.26e-01 
2    :    1.8773125359298000e-05     1.8758922503832003e-05     1.4202855465994258e-08     9.9924344747109672e-01    (2):N2+2#<->2N#         1.172   -0.896    2.594   2.34e+04   4.58e-03   5.10e+06 
3    :    4.4280248743429243e-04     4.4277408172336039e-04     2.8405710931988515e-08     9.9993585015500575e-01    (3):N#+H#<->NH#+#       1.450    0.000    2.594   1.94e+02   1.94e+02   1.00e+00 
4    :    3.8158474750279301e-05     3.8130069039347314e-05     2.8405710931988515e-08     9.9925558578748541e-01    (4):NH#+H#<->NH2#+#     1.699    0.090    2.594   2.67e+00   1.26e+01   2.12e-01 
5    :    3.0446954896141522e-08     2.0412439641530072e-09     2.8405710931988515e-08     6.7042631064944014e-02    (5):NH2#+H#<->NH3+2#    2.129    0.614    2.594   1.60e-03   6.35e+01   2.52e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.2608566397982773e-08	   -1.4202855465994258e-08	    2.8405710931988515e-08	
Eapp : 	                     2.594	                     2.594	                     2.594	

Elapsed time: 00:00:01.559. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
3.95e-05	3.95e-05	3.95e-05	3.95e-05	3.95e-05	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-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 ((3):N#+H#<->NH#+#)
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
-5.13e-05	-5.13e-05	-5.13e-05	-5.13e-05	-5.13e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.06e-06	3.06e-06	3.06e-06	3.06e-06	3.06e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.95e-05	 3.95e-05	 3.95e-05		(1):H2+2#<->2H#     
  -3.51e-04	-3.51e-04	-3.51e-04		(2):N2+2#<->2N#     
  -5.13e-05	-5.13e-05	-5.13e-05		(3):N#+H#<->NH#+#   
   3.06e-06	 3.06e-06	 3.06e-06		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.12e-05	-7.12e-05	-7.12e-05	-7.12e-05	-7.12e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.28e-01	-1.28e-01	-1.28e-01	-1.28e-01	-1.28e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-8.04e-01	-8.04e-01	-8.04e-01	-8.04e-01	-8.04e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-1.07e+00	-1.07e+00	-1.07e+00	-1.07e+00	-1.07e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.13e-05	-1.13e-05	-1.13e-05	-1.13e-05	-1.13e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_N  
  -0.80	  -0.80	  -0.80	  -0.80	  -0.80		Q_NH 
  -1.07	  -1.07	  -1.07	  -1.07	  -1.07		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.12e-05	-7.12e-05	-7.12e-05		Q_H  
  -1.28e-01	-1.28e-01	-1.28e-01		Q_N  
  -8.04e-01	-8.04e-01	-8.04e-01		Q_NH 
  -1.07e+00	-1.07e+00	-1.07e+00		Q_NH2
  -1.13e-05	-1.13e-05	-1.13e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		Q_N  
  -0.80	  -0.80	  -0.80		Q_NH 
  -1.07	  -1.07	  -1.07		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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: 00:00:00.083. 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 pressure of species (P_NH3)
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
7.19e-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.38e-01	-1.38e-01	-1.38e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.09e+00	-1.09e+00	-1.09e+00	-1.09e+00	-1.09e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.09	  -1.09	  -1.09	  -1.09	  -1.09		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.09e+00	-1.09e+00	-1.09e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.09	  -1.09	  -1.09		E1

    
Progress : [====================================================>>                                              ]
Ratio    :   211/  401; Percent :  52.61%; Used Time :      00:05:59; Left Time :      00:05:29

D:\CATKINAS\Examples/result_curve/par1/data081.mat

Run the sample 82 now @ E1/eV: -1.19 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.040    1.077   -1.037    1.117    1.077    0.040    6.02e+04   1.21e+05   4.99e-01    TST     TST
(2):N2+2#<->2N#        -0.316    2.064   -2.380    1.188    2.064   -0.876    1.78e+04   4.94e-03   3.61e+06    TST     TST
(3):N#+H#<->NH#+#       1.450    1.451   -0.002    1.450    1.451   -0.002    1.96e+02   1.91e+02   1.03e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.697    1.611    0.086    1.697    1.611    0.086    2.76e+00   1.20e+01   2.29e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.126   -0.055    2.182    2.126    1.521    0.606    1.68e-03   5.74e+01   2.92e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.342. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.0082708357e-05
Q_N      =   6.2254678739e-02
Q_NH     =   3.9079503426e-01
Q_NH2    =   5.4690365216e-01
Q_v      =   6.5521268703e-06
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.9390492014334716e-04     1.9385350538020718e-04     5.1414763139963514e-08     9.9973484549488500e-01    (1):H2+2#<->2H#         1.117    0.040    2.581   6.02e+04   1.21e+05   4.99e-01 
2    :    1.9154487572495463e-05     1.9137349318115476e-05     1.7138254379987837e-08     9.9910526166178426e-01    (2):N2+2#<->2N#         1.188   -0.876    2.581   1.78e+04   4.94e-03   3.61e+06 
3    :    4.8813708407889633e-04     4.8810280757013638e-04     3.4276508759975674e-08     9.9992978097776641e-01    (3):N#+H#<->NH#+#       1.450   -0.002    2.581   1.96e+02   1.91e+02   1.03e+00 
4    :    4.3201045921667363e-05     4.3166769412907383e-05     3.4276508759975674e-08     9.9920658150679675e-01    (4):NH#+H#<->NH2#+#     1.697    0.086    2.581   2.76e+00   1.20e+01   2.29e-01 
5    :    3.6739878435131847e-08     2.4633696751561757e-09     3.4276508759975674e-08     6.7048933749345854e-02    (5):NH2#+H#<->NH3+2#    2.126    0.606    2.581   1.68e-03   5.74e+01   2.92e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.1414763139963514e-08	   -1.7138254379987837e-08	    3.4276508759975674e-08	
Eapp : 	                     2.581	                     2.581	                     2.581	

Elapsed time: 00:00:01.585. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
3.28e-05	3.28e-05	3.28e-05	3.28e-05	3.28e-05	
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
-4.15e-04	-4.15e-04	-4.15e-04	-4.15e-04	-4.15e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
-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 ((4):NH#+H#<->NH2#+#)
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
-1.70e-05	-1.70e-05	-1.70e-05	-1.70e-05	-1.70e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.28e-05	 3.28e-05	 3.28e-05		(1):H2+2#<->2H#     
  -4.15e-04	-4.15e-04	-4.15e-04		(2):N2+2#<->2N#     
  -5.64e-05	-5.64e-05	-5.64e-05		(3):N#+H#<->NH#+#   
  -1.70e-05	-1.70e-05	-1.70e-05		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-8.02e-05	-8.02e-05	-8.02e-05	-8.02e-05	-8.02e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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_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
-7.82e-01	-7.82e-01	-7.82e-01	-7.82e-01	-7.82e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.09e+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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.31e-05	-1.31e-05	-1.31e-05	-1.31e-05	-1.31e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_N  
  -0.78	  -0.78	  -0.78	  -0.78	  -0.78		Q_NH 
  -1.09	  -1.09	  -1.09	  -1.09	  -1.09		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.02e-05	-8.02e-05	-8.02e-05		Q_H  
  -1.25e-01	-1.25e-01	-1.25e-01		Q_N  
  -7.82e-01	-7.82e-01	-7.82e-01		Q_NH 
  -1.09e+00	-1.09e+00	-1.09e+00		Q_NH2
  -1.31e-05	-1.31e-05	-1.31e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_N  
  -0.78	  -0.78	  -0.78		Q_NH 
  -1.09	  -1.09	  -1.09		Q_NH2

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
-1.24e-01	-1.24e-01	-1.24e-01	-1.24e-01	-1.24e-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
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: 00:00:00.053. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.19e-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.24e-01	-1.24e-01	-1.24e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.09e+00	-1.09e+00	-1.09e+00	-1.09e+00	-1.09e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.09	  -1.09	  -1.09	  -1.09	  -1.09		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.09e+00	-1.09e+00	-1.09e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.09	  -1.09	  -1.09		E1

    
Progress : [============================================================>>                                      ]
Ratio    :   242/  401; Percent :  60.34%; Used Time :      00:06:46; Left Time :      00:04:32

D:\CATKINAS\Examples/result_curve/par1/data082.mat

Run the sample 83 now @ E1/eV: -1.18 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.042    1.076   -1.034    1.119    1.076    0.043    5.86e+04   1.24e+05   4.74e-01    TST     TST
(2):N2+2#<->2N#        -0.301    2.059   -2.360    1.203    2.059   -0.856    1.36e+04   5.33e-03   2.56e+06    TST     TST
(3):N#+H#<->NH#+#       1.449    1.452   -0.003    1.449    1.452   -0.003    1.97e+02   1.87e+02   1.05e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.695    1.614    0.081    1.695    1.614    0.081    2.85e+00   1.15e+01   2.47e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.124   -0.049    2.173    2.124    1.527    0.597    1.75e-03   5.19e+01   3.38e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.325. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.5105025830e-05
Q_N      =   6.0498956562e-02
Q_NH     =   3.7977477130e-01
Q_NH2    =   5.5967360089e-01
Q_v      =   7.5662185256e-06
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5144939480982068e-04     2.5138743523262609e-04     6.1959577194598839e-08     9.9975359027114996e-01    (1):H2+2#<->2H#         1.119    0.043    2.567   5.86e+04   1.24e+05   4.74e-01 
2    :    1.9518337662967132e-05     1.9497684470568935e-05     2.0653192398199613e-08     9.9894185699854010e-01    (2):N2+2#<->2N#         1.203   -0.856    2.567   1.36e+04   5.33e-03   2.56e+06 
3    :    5.3741042828106642e-04     5.3736912189626999e-04     4.1306384796399226e-08     9.9992313810335143e-01    (3):N#+H#<->NH#+#       1.449   -0.003    2.567   1.97e+02   1.87e+02   1.05e+00 
4    :    4.8846055037762867e-05     4.8804748652966466e-05     4.1306384796399226e-08     9.9915435576599865e-01    (4):NH#+H#<->NH2#+#     1.695    0.081    2.567   2.85e+00   1.15e+01   2.47e-01 
5    :    4.4275332850401165e-08     2.9689480540019391e-09     4.1306384796399226e-08     6.7056481857144037e-02    (5):NH2#+H#<->NH3+2#    2.124    0.597    2.567   1.75e-03   5.19e+01   3.38e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.1959577194598839e-08	   -2.0653192398199613e-08	    4.1306384796399226e-08	
Eapp : 	                     2.567	                     2.567	                     2.567	

Elapsed time: 00:00:01.643. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.70e-05	2.70e-05	2.70e-05	2.70e-05	2.70e-05	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-4.91e-04	-4.91e-04	-4.91e-04	-4.91e-04	-4.91e-04	
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
-6.20e-05	-6.20e-05	-6.20e-05	-6.20e-05	-6.20e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-3.97e-05	-3.97e-05	-3.97e-05	-3.97e-05	-3.97e-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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.70e-05	 2.70e-05	 2.70e-05		(1):H2+2#<->2H#     
  -4.91e-04	-4.91e-04	-4.91e-04		(2):N2+2#<->2N#     
  -6.20e-05	-6.20e-05	-6.20e-05		(3):N#+H#<->NH#+#   
  -3.97e-05	-3.97e-05	-3.97e-05		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-9.02e-05	-9.02e-05	-9.02e-05	-9.02e-05	-9.02e-05	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.21e-01	-1.21e-01	-1.21e-01	-1.21e-01	-1.21e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-7.60e-01	-7.60e-01	-7.60e-01	-7.60e-01	-7.60e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+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
-1.51e-05	-1.51e-05	-1.51e-05	-1.51e-05	-1.51e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_N  
  -0.76	  -0.76	  -0.76	  -0.76	  -0.76		Q_NH 
  -1.12	  -1.12	  -1.12	  -1.12	  -1.12		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.02e-05	-9.02e-05	-9.02e-05		Q_H  
  -1.21e-01	-1.21e-01	-1.21e-01		Q_N  
  -7.60e-01	-7.60e-01	-7.60e-01		Q_NH 
  -1.12e+00	-1.12e+00	-1.12e+00		Q_NH2
  -1.51e-05	-1.51e-05	-1.51e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_N  
  -0.76	  -0.76	  -0.76		Q_NH 
  -1.12	  -1.12	  -1.12		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.10e-01	-1.10e-01	-1.10e-01	-1.10e-01	-1.10e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.050. 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-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.10e-01	-1.10e-01	-1.10e-01		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.11	  -0.11	  -0.11		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.08e+00	-1.08e+00	-1.08e+00	-1.08e+00	-1.08e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.08	  -1.08	  -1.08	  -1.08	  -1.08		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.08e+00	-1.08e+00	-1.08e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.08	  -1.08	  -1.08		E1

    
Progress : [======================================================================>>                            ]
Ratio    :   282/  401; Percent :  70.32%; Used Time :      00:07:47; Left Time :      00:03:21

D:\CATKINAS\Examples/result_curve/par1/data083.mat

Run the sample 84 now @ E1/eV: -1.17 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.043    1.074   -1.031    1.121    1.074    0.046    5.70e+04   1.27e+05   4.50e-01    TST     TST
(2):N2+2#<->2N#        -0.285    2.055   -2.340    1.219    2.055   -0.836    1.04e+04   5.75e-03   1.81e+06    TST     TST
(3):N#+H#<->NH#+#       1.449    1.453   -0.004    1.449    1.453   -0.004    1.98e+02   1.83e+02   1.08e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.693    1.616    0.076    1.693    1.616    0.076    2.95e+00   1.10e+01   2.67e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.121   -0.044    2.164    2.121    1.532    0.589    1.84e-03   4.69e+01   3.92e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   5.0724099845e-05
Q_N      =   5.8754225675e-02
Q_NH     =   3.6882296966e-01
Q_NH2    =   5.7236334890e-01
Q_v      =   8.7316694205e-06
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.2565369147226201e-04     3.2557912168108371e-04     7.4569791178324981e-08     9.9977101505946020e-01    (1):H2+2#<->2H#         1.121    0.046    2.554   5.70e+04   1.27e+05   4.50e-01 
2    :    1.9863636581635881e-05     1.9838779984576437e-05     2.4856597059441661e-08     9.9874863814804071e-01    (2):N2+2#<->2N#         1.219   -0.836    2.554   1.04e+04   5.75e-03   1.81e+06 
3    :    5.9089082557226621e-04     5.9084111237814731e-04     4.9713194118883323e-08     9.9991586737859617e-01    (3):N#+H#<->NH#+#       1.449   -0.004    2.554   1.98e+02   1.83e+02   1.08e+00 
4    :    5.5157051014996102e-05     5.5107337820877215e-05     4.9713194118883323e-08     9.9909869738856472e-01    (4):NH#+H#<->NH2#+#     1.693    0.076    2.554   2.95e+00   1.10e+01   2.67e-01 
5    :    5.3286903666531230e-08     3.5737095476479123e-09     4.9713194118883323e-08     6.7065438255000540e-02    (5):NH2#+H#<->NH3+2#    2.121    0.589    2.554   1.84e-03   4.69e+01   3.92e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.4569791178324981e-08	   -2.4856597059441661e-08	    4.9713194118883323e-08	
Eapp : 	                     2.554	                     2.554	                     2.554	

Elapsed time: 00:00:01.598. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.038. 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-05	2.18e-05	2.18e-05	2.18e-05	2.18e-05	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-5.81e-04	-5.81e-04	-5.81e-04	-5.81e-04	-5.81e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-6.81e-05	-6.81e-05	-6.81e-05	-6.81e-05	-6.81e-05	
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
-6.50e-05	-6.50e-05	-6.50e-05	-6.50e-05	-6.50e-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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.18e-05	 2.18e-05	 2.18e-05		(1):H2+2#<->2H#     
  -5.81e-04	-5.81e-04	-5.81e-04		(2):N2+2#<->2N#     
  -6.81e-05	-6.81e-05	-6.81e-05		(3):N#+H#<->NH#+#   
  -6.50e-05	-6.50e-05	-6.50e-05		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.01e-04	-1.01e-04	-1.01e-04	-1.01e-04	-1.01e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.18e-01	-1.18e-01	-1.18e-01	-1.18e-01	-1.18e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-7.38e-01	-7.38e-01	-7.38e-01	-7.38e-01	-7.38e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+00	-1.14e+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
-1.75e-05	-1.75e-05	-1.75e-05	-1.75e-05	-1.75e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_N  
  -0.74	  -0.74	  -0.74	  -0.74	  -0.74		Q_NH 
  -1.14	  -1.14	  -1.14	  -1.14	  -1.14		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.01e-04	-1.01e-04	-1.01e-04		Q_H  
  -1.18e-01	-1.18e-01	-1.18e-01		Q_N  
  -7.38e-01	-7.38e-01	-7.38e-01		Q_NH 
  -1.14e+00	-1.14e+00	-1.14e+00		Q_NH2
  -1.75e-05	-1.75e-05	-1.75e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_N  
  -0.74	  -0.74	  -0.74		Q_NH 
  -1.14	  -1.14	  -1.14		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-9.53e-02	-9.53e-02	-9.53e-02	-9.53e-02	-9.53e-02	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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: 00:00:00.052. 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-02	7.19e-02	7.19e-02	7.19e-02	7.19e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.53e-02	-9.53e-02	-9.53e-02		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.19e-02	 7.19e-02	 7.19e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.07e+00	-1.07e+00	-1.07e+00	-1.07e+00	-1.07e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.07	  -1.07	  -1.07	  -1.07	  -1.07		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.07e+00	-1.07e+00	-1.07e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.07	  -1.07	  -1.07		E1

    
Progress : [================================================>>                                                  ]
Ratio    :   195/  401; Percent :  48.62%; Used Time :      00:05:34; Left Time :      00:06:00

D:\CATKINAS\Examples/result_curve/par1/data084.mat

Run the sample 85 now @ E1/eV: -1.16 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.045    1.073   -1.028    1.122    1.073    0.049    5.54e+04   1.30e+05   4.27e-01    TST     TST
(2):N2+2#<->2N#        -0.270    2.050   -2.320    1.235    2.050   -0.816    7.96e+03   6.20e-03   1.28e+06    TST     TST
(3):N#+H#<->NH#+#       1.448    1.454   -0.006    1.448    1.454   -0.006    2.00e+02   1.80e+02   1.11e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.691    1.619    0.072    1.691    1.619    0.072    3.05e+00   1.05e+01   2.89e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.118   -0.038    2.156    2.118    1.538    0.580    1.92e-03   4.24e+01   4.53e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   5.7007044975e-05
Q_N      =   5.7022688766e-02
Q_NH     =   3.5795349457e-01
Q_NH2    =   5.8495673935e-01
Q_v      =   1.0070260939e-05
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.2122242592369130e-04     4.2113279531009031e-04     8.9630613600988686e-08     9.9978721310147611e-01    (1):H2+2#<->2H#         1.122    0.049    2.541   5.54e+04   1.30e+05   4.27e-01 
2    :    2.0189462807246038e-05     2.0159585936045710e-05     2.9876871200329564e-08     9.9852017502963941e-01    (2):N2+2#<->2N#         1.235   -0.816    2.541   7.96e+03   6.20e-03   1.28e+06 
3    :    6.4885930058653136e-04     6.4879954684413067e-04     5.9753742400659128e-08     9.9990790955397169e-01    (3):N#+H#<->NH#+#       1.448   -0.006    2.541   2.00e+02   1.80e+02   1.11e+00 
4    :    6.2203403369072302e-05     6.2143649626671634e-05     5.9753742400659128e-08     9.9903938146203797e-01    (4):NH#+H#<->NH2#+#     1.691    0.072    2.541   3.05e+00   1.05e+01   2.89e-01 
5    :    6.4049957077974317e-08     4.2962146773151886e-09     5.9753742400659128e-08     6.7075996195984700e-02    (5):NH2#+H#<->NH3+2#    2.118    0.580    2.541   1.92e-03   4.24e+01   4.53e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.9630613600988686e-08	   -2.9876871200329564e-08	    5.9753742400659128e-08	
Eapp : 	                     2.541	                     2.541	                     2.541	

Elapsed time: 00:00:01.549. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.73e-05	1.73e-05	1.73e-05	1.73e-05	1.73e-05	
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
-6.87e-04	-6.87e-04	-6.87e-04	-6.87e-04	-6.87e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-7.49e-05	-7.49e-05	-7.49e-05	-7.49e-05	-7.49e-05	
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
-9.34e-05	-9.34e-05	-9.34e-05	-9.34e-05	-9.34e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.73e-05	 1.73e-05	 1.73e-05		(1):H2+2#<->2H#     
  -6.87e-04	-6.87e-04	-6.87e-04		(2):N2+2#<->2N#     
  -7.49e-05	-7.49e-05	-7.49e-05		(3):N#+H#<->NH#+#   
  -9.34e-05	-9.34e-05	-9.34e-05		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.14e-04	-1.14e-04	-1.14e-04	-1.14e-04	-1.14e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.14e-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: 00:00:00.048. 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	
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
-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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-05	-2.01e-05	-2.01e-05	-2.01e-05	-2.01e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_N  
  -0.72	  -0.72	  -0.72	  -0.72	  -0.72		Q_NH 
  -1.17	  -1.17	  -1.17	  -1.17	  -1.17		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.14e-04	-1.14e-04	-1.14e-04		Q_H  
  -1.14e-01	-1.14e-01	-1.14e-01		Q_N  
  -7.16e-01	-7.16e-01	-7.16e-01		Q_NH 
  -1.17e+00	-1.17e+00	-1.17e+00		Q_NH2
  -2.01e-05	-2.01e-05	-2.01e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.11	  -0.11	  -0.11		Q_N  
  -0.72	  -0.72	  -0.72		Q_NH 
  -1.17	  -1.17	  -1.17		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-8.12e-02	-8.12e-02	-8.12e-02	-8.12e-02	-8.12e-02	
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
4.64e-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: 00:00:00.056. 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-02	7.20e-02	7.20e-02	7.20e-02	7.20e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.12e-02	-8.12e-02	-8.12e-02		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.20e-02	 7.20e-02	 7.20e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.06e+00	-1.06e+00	-1.06e+00	-1.06e+00	-1.06e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.06	  -1.06	  -1.06	  -1.06	  -1.06		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.06e+00	-1.06e+00	-1.06e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.06	  -1.06	  -1.06		E1

    
Progress : [=============================================================>>                                     ]
Ratio    :   247/  401; Percent :  61.59%; Used Time :      00:06:50; Left Time :      00:04:20

D:\CATKINAS\Examples/result_curve/par1/data085.mat

Run the sample 86 now @ E1/eV: -1.15 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.047    1.071   -1.025    1.124    1.071    0.052    5.39e+04   1.33e+05   4.06e-01    TST     TST
(2):N2+2#<->2N#        -0.254    2.046   -2.300    1.250    2.046   -0.796    6.09e+03   6.69e-03   9.10e+05    TST     TST
(3):N#+H#<->NH#+#       1.448    1.456   -0.007    1.448    1.456   -0.007    2.01e+02   1.77e+02   1.14e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.689    1.622    0.068    1.689    1.622    0.068    3.15e+00   1.01e+01   3.12e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.116   -0.032    2.148    2.116    1.544    0.572    2.01e-03   3.83e+01   5.25e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.307. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.4028199057e-05
Q_N      =   5.5306481041e-02
Q_NH     =   3.4717978454e-01
Q_NH2    =   5.9743809941e-01
Q_v      =   1.1606812990e-05
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    :    5.4415749137356930e-04     5.4404989570975106e-04     1.0759566381816483e-07     9.9980227109701902e-01    (1):H2+2#<->2H#         1.124    0.052    2.528   5.39e+04   1.33e+05   4.06e-01 
2    :    2.0495023195586175e-05     2.0459157974313455e-05     3.5865221272721612e-08     9.9825005217459595e-01    (2):N2+2#<->2N#         1.250   -0.796    2.528   6.09e+03   6.69e-03   9.10e+05 
3    :    7.1161017317054312e-04     7.1153844272799766e-04     7.1730442545443223e-08     9.9989919980735265e-01    (3):N#+H#<->NH#+#       1.448   -0.007    2.528   2.01e+02   1.77e+02   1.14e+00 
4    :    7.0060786513659692e-05     6.9989056071114247e-05     7.1730442545443223e-08     9.9897616846577286e-01    (4):NH#+H#<->NH2#+#     1.689    0.068    2.528   3.15e+00   1.01e+01   3.12e-01 
5    :    7.6888787061268463e-08     5.1583445158252369e-09     7.1730442545443223e-08     6.7088384574396198e-02    (5):NH2#+H#<->NH3+2#    2.116    0.572    2.528   2.01e-03   3.83e+01   5.25e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0759566381816483e-07	   -3.5865221272721612e-08	    7.1730442545443223e-08	
Eapp : 	                     2.528	                     2.528	                     2.528	

Elapsed time: 00:00:01.560. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.33e-05	1.33e-05	1.33e-05	1.33e-05	1.33e-05	
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
-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 ((3):N#+H#<->NH#+#)
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
-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 ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-04	-1.25e-04	-1.25e-04	-1.25e-04	-1.25e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-05	 1.33e-05	 1.33e-05		(1):H2+2#<->2H#     
  -8.13e-04	-8.13e-04	-8.13e-04		(2):N2+2#<->2N#     
  -8.23e-05	-8.23e-05	-8.23e-05		(3):N#+H#<->NH#+#   
  -1.25e-04	-1.25e-04	-1.25e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.28e-04	-1.28e-04	-1.28e-04	-1.28e-04	-1.28e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.94e-01	-6.94e-01	-6.94e-01	-6.94e-01	-6.94e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-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: 00:00:00.052. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_N  
  -0.69	  -0.69	  -0.69	  -0.69	  -0.69		Q_NH 
  -1.19	  -1.19	  -1.19	  -1.19	  -1.19		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.28e-04	-1.28e-04	-1.28e-04		Q_H  
  -1.11e-01	-1.11e-01	-1.11e-01		Q_N  
  -6.94e-01	-6.94e-01	-6.94e-01		Q_NH 
  -1.19e+00	-1.19e+00	-1.19e+00		Q_NH2
  -2.32e-05	-2.32e-05	-2.32e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.11	  -0.11	  -0.11		Q_N  
  -0.69	  -0.69	  -0.69		Q_NH 
  -1.19	  -1.19	  -1.19		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.72e-02	-6.72e-02	-6.72e-02	-6.72e-02	-6.72e-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
4.64e-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: 00:00:00.047. 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-02	7.20e-02	7.20e-02	7.20e-02	7.20e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.72e-02	-6.72e-02	-6.72e-02		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.20e-02	 7.20e-02	 7.20e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.06e+00	-1.06e+00	-1.06e+00	-1.06e+00	-1.06e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.06	  -1.06	  -1.06	  -1.06	  -1.06		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.06e+00	-1.06e+00	-1.06e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.06	  -1.06	  -1.06		E1

    
Progress : [==============================>>                                                                    ]
Ratio    :   122/  401; Percent :  30.42%; Used Time :      00:03:39; Left Time :      00:08:33

D:\CATKINAS\Examples/result_curve/par1/data086.mat

Run the sample 87 now @ E1/eV: -1.14 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.048    1.070   -1.022    1.125    1.070    0.055    5.24e+04   1.36e+05   3.85e-01    TST     TST
(2):N2+2#<->2N#        -0.238    2.042   -2.280    1.266    2.042   -0.776    4.65e+03   7.22e-03   6.44e+05    TST     TST
(3):N#+H#<->NH#+#       1.448    1.457   -0.009    1.448    1.457   -0.009    2.02e+02   1.73e+02   1.17e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.687    1.624    0.063    1.687    1.624    0.063    3.26e+00   9.66e+00   3.37e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.113   -0.026    2.139    2.113    1.550    0.563    2.10e-03   3.46e+01   6.08e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.325. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   7.1869898630e-05
Q_N      =   5.3607660080e-02
Q_NH     =   3.3651478785e-01
Q_NH2    =   6.0979231257e-01
Q_v      =   1.3369601698e-05
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.0210841440414187e-04     7.0197941579010529e-04     1.2899861403656949e-07     9.9981626966521109e-01    (1):H2+2#<->2H#         1.125    0.055    2.515   5.24e+04   1.36e+05   3.85e-01 
2    :    2.0779663132165796e-05     2.0736663594153608e-05     4.2999538012189829e-08     9.9793069128509460e-01    (2):N2+2#<->2N#         1.266   -0.776    2.515   4.65e+03   7.22e-03   6.44e+05 
3    :    7.7945175689005672e-04     7.7936575781403230e-04     8.5999076024379659e-08     9.9988966722409156e-01    (3):N#+H#<->NH#+#       1.448   -0.009    2.515   2.02e+02   1.73e+02   1.17e+00 
4    :    7.8811711767138949e-05     7.8725712691114568e-05     8.5999076024379659e-08     9.9890880334792786e-01    (4):NH#+H#<->NH2#+#     1.687    0.063    2.515   3.26e+00   9.66e+00   3.37e-01 
5    :    9.2184951203733230e-08     6.1858751793535668e-09     8.5999076024379659e-08     6.7102874152229916e-02    (5):NH2#+H#<->NH3+2#    2.113    0.563    2.515   2.10e-03   3.46e+01   6.08e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2899861403656949e-07	   -4.2999538012189829e-08	    8.5999076024379659e-08	
Eapp : 	                     2.515	                     2.515	                     2.515	

Elapsed time: 00:00:01.582. Try numeric 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
9.82e-06	9.82e-06	9.82e-06	9.82e-06	9.82e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-9.61e-04	-9.61e-04	-9.61e-04	-9.61e-04	-9.61e-04	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-9.04e-05	-9.04e-05	-9.04e-05	-9.04e-05	-9.04e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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: 00:00:00.100. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.82e-06	 9.82e-06	 9.82e-06		(1):H2+2#<->2H#     
  -9.61e-04	-9.61e-04	-9.61e-04		(2):N2+2#<->2N#     
  -9.04e-05	-9.04e-05	-9.04e-05		(3):N#+H#<->NH#+#   
  -1.60e-04	-1.60e-04	-1.60e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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 intermediate of species (Q_N)
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
-1.07e-01	-1.07e-01	-1.07e-01	-1.07e-01	-1.07e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-6.73e-01	-6.73e-01	-6.73e-01	-6.73e-01	-6.73e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-1.22e+00	-1.22e+00	-1.22e+00	-1.22e+00	-1.22e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.67e-05	-2.67e-05	-2.67e-05	-2.67e-05	-2.67e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_N  
  -0.67	  -0.67	  -0.67	  -0.67	  -0.67		Q_NH 
  -1.22	  -1.22	  -1.22	  -1.22	  -1.22		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.44e-04	-1.44e-04	-1.44e-04		Q_H  
  -1.07e-01	-1.07e-01	-1.07e-01		Q_N  
  -6.73e-01	-6.73e-01	-6.73e-01		Q_NH 
  -1.22e+00	-1.22e+00	-1.22e+00		Q_NH2
  -2.67e-05	-2.67e-05	-2.67e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.11	  -0.11	  -0.11		Q_N  
  -0.67	  -0.67	  -0.67		Q_NH 
  -1.22	  -1.22	  -1.22		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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-02	-5.35e-02	-5.35e-02	-5.35e-02	-5.35e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.048. 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-02	7.20e-02	7.20e-02	7.20e-02	7.20e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.35e-02	-5.35e-02	-5.35e-02		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.20e-02	 7.20e-02	 7.20e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.05e+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    :   257/  401; Percent :  64.08%; Used Time :      00:07:10; Left Time :      00:04:05

D:\CATKINAS\Examples/result_curve/par1/data087.mat

Run the sample 88 now @ E1/eV: -1.13 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.050    1.069   -1.019    1.127    1.069    0.058    5.09e+04   1.39e+05   3.66e-01    TST     TST
(2):N2+2#<->2N#        -0.223    2.037   -2.260    1.281    2.037   -0.756    3.55e+03   7.78e-03   4.56e+05    TST     TST
(3):N#+H#<->NH#+#       1.447    1.458   -0.011    1.447    1.458   -0.011    2.04e+02   1.70e+02   1.20e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.685    1.627    0.059    1.685    1.627    0.059    3.37e+00   9.24e+00   3.65e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.110   -0.020    2.131    2.110    1.556    0.555    2.20e-03   3.13e+01   7.04e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.314. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   8.0623345749e-05
Q_N      =   5.1928196531e-02
Q_NH     =   3.2597090430e-01
Q_NH2    =   6.2200488499e-01
Q_v      =   1.5390835755e-05
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.0481595108395812e-04     9.0466148431918802e-04     1.5446676477012280e-07     9.9982928377358393e-01    (1):H2+2#<->2H#         1.127    0.058    2.503   5.09e+04   1.39e+05   3.66e-01 
2    :    2.1042876011735078e-05     2.0991387090145039e-05     5.1488921590040938e-08     9.9755314237648285e-01    (2):N2+2#<->2N#         1.281   -0.756    2.503   3.55e+03   7.78e-03   4.56e+05 
3    :    8.5270721031180505e-04     8.5260423246862494e-04     1.0297784318008188e-07     9.9987923422959868e-01    (3):N#+H#<->NH#+#       1.447   -0.011    2.503   2.04e+02   1.70e+02   1.20e+00 
4    :    8.8546114802181300e-05     8.8443136959001222e-05     1.0297784318008188e-07     9.9883701454987450e-01    (4):NH#+H#<->NH2#+#     1.685    0.059    2.503   3.37e+00   9.24e+00   3.65e-01 
5    :    1.1038699451150262e-07     7.4091513314207407e-09     1.0297784318008188e-07     6.7119784936700025e-02    (5):NH2#+H#<->NH3+2#    2.110    0.555    2.503   2.20e-03   3.13e+01   7.04e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5446676477012280e-07	   -5.1488921590040938e-08	    1.0297784318008188e-07	
Eapp : 	                     2.503	                     2.503	                     2.503	

Elapsed time: 00:00:01.468. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
6.81e-06	6.81e-06	6.81e-06	6.81e-06	6.81e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-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: 00:00:00.045. 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-05	-9.94e-05	-9.94e-05	-9.94e-05	-9.94e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-1.99e-04	-1.99e-04	-1.99e-04	-1.99e-04	-1.99e-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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.81e-06	 6.81e-06	 6.81e-06		(1):H2+2#<->2H#     
  -1.14e-03	-1.14e-03	-1.14e-03		(2):N2+2#<->2N#     
  -9.94e-05	-9.94e-05	-9.94e-05		(3):N#+H#<->NH#+#   
  -1.99e-04	-1.99e-04	-1.99e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.61e-04	-1.61e-04	-1.61e-04	-1.61e-04	-1.61e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.04e-01	-1.04e-01	-1.04e-01	-1.04e-01	-1.04e-01	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-6.52e-01	-6.52e-01	-6.52e-01	-6.52e-01	-6.52e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	-1.24e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-3.08e-05	-3.08e-05	-3.08e-05	-3.08e-05	-3.08e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_N  
  -0.65	  -0.65	  -0.65	  -0.65	  -0.65		Q_NH 
  -1.24	  -1.24	  -1.24	  -1.24	  -1.24		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.61e-04	-1.61e-04	-1.61e-04		Q_H  
  -1.04e-01	-1.04e-01	-1.04e-01		Q_N  
  -6.52e-01	-6.52e-01	-6.52e-01		Q_NH 
  -1.24e+00	-1.24e+00	-1.24e+00		Q_NH2
  -3.08e-05	-3.08e-05	-3.08e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_N  
  -0.65	  -0.65	  -0.65		Q_NH 
  -1.24	  -1.24	  -1.24		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-3.99e-02	-3.99e-02	-3.99e-02	-3.99e-02	-3.99e-02	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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: 00:00:00.086. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.21e-02	7.21e-02	7.21e-02	7.21e-02	7.21e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.99e-02	-3.99e-02	-3.99e-02		P_H2 
   4.64e-01	 4.64e-01	 4.64e-01		P_N2 
   7.21e-02	 7.21e-02	 7.21e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :   106/  401; Percent :  26.43%; Used Time :      00:03:18; Left Time :      00:09:22

D:\CATKINAS\Examples/result_curve/par1/data088.mat

Run the sample 89 now @ E1/eV: -1.12 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.051    1.067   -1.016    1.129    1.067    0.061    4.95e+04   1.43e+05   3.47e-01    TST     TST
(2):N2+2#<->2N#        -0.207    2.033   -2.240    1.297    2.033   -0.736    2.72e+03   8.40e-03   3.23e+05    TST     TST
(3):N#+H#<->NH#+#       1.447    1.459   -0.012    1.447    1.459   -0.012    2.05e+02   1.67e+02   1.23e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.683    1.629    0.054    1.683    1.629    0.054    3.48e+00   8.84e+00   3.94e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.108   -0.014    2.122    2.108    1.562    0.546    2.30e-03   2.83e+01   8.15e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.304. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.0389579708e-05
Q_N      =   5.0269965711e-02
Q_NH     =   3.1555993270e-01
Q_NH2    =   6.3406200481e-01
Q_v      =   1.7707200405e-05
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1646736435096084e-03     1.1644889066302986e-03     1.8473687930983841e-07     9.9984138313737991e-01    (1):H2+2#<->2H#         1.129    0.061    2.490   4.95e+04   1.43e+05   3.47e-01 
2    :    2.1284312110619137e-05     2.1222733150849188e-05     6.1578959769946142e-08     9.9710683815150303e-01    (2):N2+2#<->2N#         1.297   -0.736    2.490   2.72e+03   8.40e-03   3.23e+05 
3    :    9.3171557764555244e-04     9.3159241972601249e-04     1.2315791953989228e-07     9.9986781597035101e-01    (3):N#+H#<->NH#+#       1.447   -0.012    2.490   2.05e+02   1.67e+02   1.23e+00 
4    :    9.9362007990422236e-05     9.9238850070882352e-05     1.2315791953989228e-07     9.9876051297643098e-01    (4):NH#+H#<->NH2#+#     1.683    0.054    2.490   3.48e+00   8.84e+00   3.94e-01 
5    :    1.3202179625950720e-07     8.8638767196149185e-09     1.2315791953989228e-07     6.7139494922427323e-02    (5):NH2#+H#<->NH3+2#    2.108    0.546    2.490   2.30e-03   2.83e+01   8.15e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.8473687930983841e-07	   -6.1578959769946142e-08	    1.2315791953989228e-07	
Eapp : 	                     2.490	                     2.490	                     2.490	

Elapsed time: 00:00:01.637. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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 ((2):N2+2#<->2N#)
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
-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 ((3):N#+H#<->NH#+#)
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
-1.09e-04	-1.09e-04	-1.09e-04	-1.09e-04	-1.09e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-2.41e-04	-2.41e-04	-2.41e-04	-2.41e-04	-2.41e-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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.22e-06	 4.22e-06	 4.22e-06		(1):H2+2#<->2H#     
  -1.34e-03	-1.34e-03	-1.34e-03		(2):N2+2#<->2N#     
  -1.09e-04	-1.09e-04	-1.09e-04		(3):N#+H#<->NH#+#   
  -2.41e-04	-2.41e-04	-2.41e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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-04	-1.81e-04	-1.81e-04	-1.81e-04	-1.81e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
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
-6.31e-01	-6.31e-01	-6.31e-01	-6.31e-01	-6.31e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.27e+00	-1.27e+00	-1.27e+00	-1.27e+00	-1.27e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-3.54e-05	-3.54e-05	-3.54e-05	-3.54e-05	-3.54e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_N  
  -0.63	  -0.63	  -0.63	  -0.63	  -0.63		Q_NH 
  -1.27	  -1.27	  -1.27	  -1.27	  -1.27		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.81e-04	-1.81e-04	-1.81e-04		Q_H  
  -1.01e-01	-1.01e-01	-1.01e-01		Q_N  
  -6.31e-01	-6.31e-01	-6.31e-01		Q_NH 
  -1.27e+00	-1.27e+00	-1.27e+00		Q_NH2
  -3.54e-05	-3.54e-05	-3.54e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_N  
  -0.63	  -0.63	  -0.63		Q_NH 
  -1.27	  -1.27	  -1.27		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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 pressure of species (P_N2)
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
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_NH3)
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
7.21e-02	7.21e-02	7.21e-02	7.21e-02	7.21e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.66e-02	-2.66e-02	-2.66e-02		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.21e-02	 7.21e-02	 7.21e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.03e+00	-1.03e+00	-1.03e+00	-1.03e+00	-1.03e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.03	  -1.03	  -1.03	  -1.03	  -1.03		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.03e+00	-1.03e+00	-1.03e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.03	  -1.03	  -1.03		E1

    
Progress : [=======================================================================================>>           ]
Ratio    :   349/  401; Percent :  87.03%; Used Time :      00:09:28; Left Time :      00:01:26

D:\CATKINAS\Examples/result_curve/par1/data089.mat

Run the sample 90 now @ E1/eV: -1.11 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.053    1.066   -1.013    1.130    1.066    0.064    4.82e+04   1.46e+05   3.30e-01    TST     TST
(2):N2+2#<->2N#        -0.192    2.028   -2.220    1.313    2.028   -0.716    2.07e+03   9.06e-03   2.29e+05    TST     TST
(3):N#+H#<->NH#+#       1.446    1.460   -0.014    1.446    1.460   -0.014    2.06e+02   1.64e+02   1.26e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.681    1.632    0.050    1.681    1.632    0.050    3.60e+00   8.46e+00   4.26e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.105   -0.008    2.114    2.105    1.568    0.538    2.41e-03   2.56e+01   9.43e-05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.317. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0128056991e-04
Q_N      =   4.8634740188e-02
Q_NH     =   3.0529302439e-01
Q_NH2    =   6.4595059438e-01
Q_v      =   2.0360479673e-05
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.4974387055111502e-03     1.4972180318491614e-03     2.2067366198886395e-07     9.9985263259111934e-01    (1):H2+2#<->2H#         1.130    0.064    2.478   4.82e+04   1.46e+05   3.30e-01 
2    :    2.1503786963877609e-05     2.1430229076547987e-05     7.3557887329621313e-08     9.9657930542870499e-01    (2):N2+2#<->2N#         1.313   -0.716    2.478   2.07e+03   9.06e-03   2.29e+05 
3    :    1.0168330630603460e-03     1.0166859472856868e-03     1.4711577465924263e-07     9.9985531963898133e-01    (3):N#+H#<->NH#+#       1.446   -0.014    2.478   2.06e+02   1.64e+02   1.26e+00 
4    :    1.1136620924766290e-04     1.1121909347300366e-04     1.4711577465924263e-07     9.9867899091068024e-01    (4):NH#+H#<->NH2#+#     1.681    0.050    2.478   3.60e+00   8.46e+00   4.26e-01 
5    :    1.5770781818406066e-07     1.0592043524818033e-08     1.4711577465924263e-07     6.7162450452875250e-02    (5):NH2#+H#<->NH3+2#    2.105    0.538    2.478   2.41e-03   2.56e+01   9.43e-05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.2067366198886395e-07	   -7.3557887329621313e-08	    1.4711577465924263e-07	
Eapp : 	                     2.478	                     2.478	                     2.478	

Elapsed time: 00:00:01.623. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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-06	2.00e-06	2.00e-06	2.00e-06	2.00e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-1.59e-03	-1.59e-03	-1.59e-03	-1.59e-03	-1.59e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.20e-04	-1.20e-04	-1.20e-04	-1.20e-04	-1.20e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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 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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.00e-06	 2.00e-06	 2.00e-06		(1):H2+2#<->2H#     
  -1.59e-03	-1.59e-03	-1.59e-03		(2):N2+2#<->2N#     
  -1.20e-04	-1.20e-04	-1.20e-04		(3):N#+H#<->NH#+#   
  -2.88e-04	-2.88e-04	-2.88e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.03e-04	-2.03e-04	-2.03e-04	-2.03e-04	-2.03e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-9.73e-02	-9.73e-02	-9.73e-02	-9.73e-02	-9.73e-02	
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
-6.11e-01	-6.11e-01	-6.11e-01	-6.11e-01	-6.11e-01	
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
-1.29e+00	-1.29e+00	-1.29e+00	-1.29e+00	-1.29e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-4.07e-05	-4.07e-05	-4.07e-05	-4.07e-05	-4.07e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_N  
  -0.61	  -0.61	  -0.61	  -0.61	  -0.61		Q_NH 
  -1.29	  -1.29	  -1.29	  -1.29	  -1.29		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.03e-04	-2.03e-04	-2.03e-04		Q_H  
  -9.73e-02	-9.73e-02	-9.73e-02		Q_N  
  -6.11e-01	-6.11e-01	-6.11e-01		Q_NH 
  -1.29e+00	-1.29e+00	-1.29e+00		Q_NH2
  -4.07e-05	-4.07e-05	-4.07e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_N  
  -0.61	  -0.61	  -0.61		Q_NH 
  -1.29	  -1.29	  -1.29		Q_NH2

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
-1.36e-02	-1.36e-02	-1.36e-02	-1.36e-02	-1.36e-02	
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
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_NH3)
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
7.21e-02	7.21e-02	7.21e-02	7.21e-02	7.21e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-02	-1.36e-02	-1.36e-02		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.21e-02	 7.21e-02	 7.21e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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	
  -1.03	  -1.03	  -1.03	  -1.03	  -1.03		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.03e+00	-1.03e+00	-1.03e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.03	  -1.03	  -1.03		E1

    
Progress : [==================================================>>                                                ]
Ratio    :   201/  401; Percent :  50.12%; Used Time :      00:05:41; Left Time :      00:05:47

D:\CATKINAS\Examples/result_curve/par1/data090.mat

Run the sample 91 now @ E1/eV: -1.1 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.055    1.065   -1.010    1.132    1.065    0.067    4.68e+04   1.49e+05   3.13e-01    TST     TST
(2):N2+2#<->2N#        -0.176    2.024   -2.200    1.328    2.024   -0.696    1.59e+03   9.77e-03   1.62e+05    TST     TST
(3):N#+H#<->NH#+#       1.446    1.461   -0.015    1.446    1.461   -0.015    2.08e+02   1.60e+02   1.30e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.679    1.634    0.045    1.679    1.634    0.045    3.72e+00   8.09e+00   4.60e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.103   -0.002    2.105    2.103    1.574    0.529    2.52e-03   2.31e+01   1.09e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   1.1342044955e-04
Q_N      =   4.7024183377e-02
Q_NH     =   2.9518064323e-01
Q_NH2    =   6.5765835467e-01
Q_v      =   2.3398269454e-05
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.9231321188214173e-03     1.9228688274846324e-03     2.6329133678492531e-07     9.9986309243436367e-01    (1):H2+2#<->2H#         1.132    0.067    2.466   4.68e+04   1.49e+05   3.13e-01 
2    :    2.1701289408862250e-05     2.1613525629933941e-05     8.7763778928308451e-08     9.9595582652833214e-01    (2):N2+2#<->2N#         1.328   -0.696    2.466   1.59e+03   9.77e-03   1.62e+05 
3    :    1.1084345926720589e-03     1.1082590651142023e-03     1.7552755785661690e-07     9.9984164373882134e-01    (3):N#+H#<->NH#+#       1.446   -0.015    2.466   2.08e+02   1.60e+02   1.30e+00 
4    :    1.2467516169761516e-04     1.2449963413975853e-04     1.7552755785661690e-07     9.9859212087262150e-01    (4):NH#+H#<->NH2#+#     1.679    0.045    2.466   3.72e+00   8.09e+00   4.60e-01 
5    :    1.8817058487301258e-07     1.2643027016395691e-08     1.7552755785661690e-07     6.7189178504854355e-02    (5):NH2#+H#<->NH3+2#    2.103    0.529    2.466   2.52e-03   2.31e+01   1.09e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.6329133678492531e-07	   -8.7763778928308451e-08	    1.7552755785661690e-07	
Eapp : 	                     2.466	                     2.466	                     2.466	

Elapsed time: 00:00:01.561. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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: 00:00:00.052. 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-03	-1.88e-03	-1.88e-03	-1.88e-03	-1.88e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.32e-04	-1.32e-04	-1.32e-04	-1.32e-04	-1.32e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-3.39e-04	-3.39e-04	-3.39e-04	-3.39e-04	-3.39e-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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(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#     
  -1.88e-03	-1.88e-03	-1.88e-03		(2):N2+2#<->2N#     
  -1.32e-04	-1.32e-04	-1.32e-04		(3):N#+H#<->NH#+#   
  -3.39e-04	-3.39e-04	-3.39e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.27e-04	-2.27e-04	-2.27e-04	-2.27e-04	-2.27e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-9.40e-02	-9.40e-02	-9.40e-02	-9.40e-02	-9.40e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-5.90e-01	-5.90e-01	-5.90e-01	-5.90e-01	-5.90e-01	
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
-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: 00:00:00.048. 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-05	-4.68e-05	-4.68e-05	-4.68e-05	-4.68e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_N  
  -0.59	  -0.59	  -0.59	  -0.59	  -0.59		Q_NH 
  -1.32	  -1.32	  -1.32	  -1.32	  -1.32		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.27e-04	-2.27e-04	-2.27e-04		Q_H  
  -9.40e-02	-9.40e-02	-9.40e-02		Q_N  
  -5.90e-01	-5.90e-01	-5.90e-01		Q_NH 
  -1.32e+00	-1.32e+00	-1.32e+00		Q_NH2
  -4.68e-05	-4.68e-05	-4.68e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.09	  -0.09	  -0.09		Q_N  
  -0.59	  -0.59	  -0.59		Q_NH 
  -1.32	  -1.32	  -1.32		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-8.07e-04	-8.07e-04	-8.07e-04	-8.07e-04	-8.07e-04	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
7.22e-02	7.22e-02	7.22e-02	7.22e-02	7.22e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.07e-04	-8.07e-04	-8.07e-04		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.22e-02	 7.22e-02	 7.22e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.02e+00	-1.02e+00	-1.02e+00	-1.02e+00	-1.02e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.02	  -1.02	  -1.02	  -1.02	  -1.02		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.02e+00	-1.02e+00	-1.02e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.02	  -1.02	  -1.02		E1

    
Progress : [==========================================>>                                                        ]
Ratio    :   172/  401; Percent :  42.89%; Used Time :      00:04:59; Left Time :      00:06:46

D:\CATKINAS\Examples/result_curve/par1/data091.mat

Run the sample 92 now @ E1/eV: -1.09 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.056    1.063   -1.007    1.134    1.063    0.070    4.55e+04   1.53e+05   2.98e-01    TST     TST
(2):N2+2#<->2N#        -0.160    2.020   -2.180    1.344    2.020   -0.676    1.21e+03   1.05e-02   1.15e+05    TST     TST
(3):N#+H#<->NH#+#       1.446    1.462   -0.017    1.446    1.462   -0.017    2.09e+02   1.57e+02   1.33e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.677    1.637    0.041    1.677    1.637    0.041    3.85e+00   7.74e+00   4.97e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.100    0.003    2.096    2.100    1.579    0.521    2.64e-03   2.09e+01   1.26e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   1.2694691396e-04
Q_N      =   4.5439844202e-02
Q_NH     =   2.8523253224e-01
Q_NH2    =   6.6917380185e-01
Q_v      =   2.6874796576e-05
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.4671787618249633e-03     2.4668649829546262e-03     3.1377887033726626e-07     9.9987281875347156e-01    (1):H2+2#<->2H#         1.134    0.070    2.454   4.55e+04   1.53e+05   2.98e-01 
2    :    2.1876989510195565e-05     2.1772396553416475e-05     1.0459295677908876e-07     9.9521904251358062e-01    (2):N2+2#<->2N#         1.344   -0.676    2.454   1.21e+03   1.05e-02   1.15e+05 
3    :    1.2069157303811837e-03     1.2067065444676256e-03     2.0918591355817751e-07     9.9982667728301788e-01    (3):N#+H#<->NH#+#       1.446   -0.017    2.454   2.09e+02   1.57e+02   1.33e+00 
4    :    1.3941586190498073e-04     1.3920667599142257e-04     2.0918591355817751e-07     9.9849955442157112e-01    (4):NH#+H#<->NH2#+#     1.677    0.041    2.454   3.85e+00   7.74e+00   4.97e-01 
5    :    2.2426079152512777e-07     1.5074877966950265e-08     2.0918591355817751e-07     6.7220301259220197e-02    (5):NH2#+H#<->NH3+2#    2.100    0.521    2.454   2.64e-03   2.09e+01   1.26e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.1377887033726626e-07	   -1.0459295677908876e-07	    2.0918591355817751e-07	
Eapp : 	                     2.454	                     2.454	                     2.454	

Elapsed time: 00:00:01.700. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-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: 00:00:00.053. 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-03	-2.22e-03	-2.22e-03	-2.22e-03	-2.22e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-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 ((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
-3.96e-04	-3.96e-04	-3.96e-04	-3.96e-04	-3.96e-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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(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#     
  -2.22e-03	-2.22e-03	-2.22e-03		(2):N2+2#<->2N#     
  -1.45e-04	-1.45e-04	-1.45e-04		(3):N#+H#<->NH#+#   
  -3.96e-04	-3.96e-04	-3.96e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.54e-04	-2.54e-04	-2.54e-04	-2.54e-04	-2.54e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-9.09e-02	-9.09e-02	-9.09e-02	-9.09e-02	-9.09e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-5.70e-01	-5.70e-01	-5.70e-01	-5.70e-01	-5.70e-01	
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
-1.34e+00	-1.34e+00	-1.34e+00	-1.34e+00	-1.34e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-5.37e-05	-5.37e-05	-5.37e-05	-5.37e-05	-5.37e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_N  
  -0.57	  -0.57	  -0.57	  -0.57	  -0.57		Q_NH 
  -1.34	  -1.34	  -1.34	  -1.34	  -1.34		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.54e-04	-2.54e-04	-2.54e-04		Q_H  
  -9.09e-02	-9.09e-02	-9.09e-02		Q_N  
  -5.70e-01	-5.70e-01	-5.70e-01		Q_NH 
  -1.34e+00	-1.34e+00	-1.34e+00		Q_NH2
  -5.37e-05	-5.37e-05	-5.37e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.09	  -0.09	  -0.09		Q_N  
  -0.57	  -0.57	  -0.57		Q_NH 
  -1.34	  -1.34	  -1.34		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
1.16e-02	1.16e-02	1.16e-02	1.16e-02	1.16e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
7.23e-02	7.23e-02	7.23e-02	7.23e-02	7.23e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.16e-02	 1.16e-02	 1.16e-02		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.23e-02	 7.23e-02	 7.23e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.01e+00	-1.01e+00	-1.01e+00	-1.01e+00	-1.01e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.01	  -1.01	  -1.01	  -1.01	  -1.01		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.01e+00	-1.01e+00	-1.01e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.01	  -1.01	  -1.01		E1

    
Progress : [======================================================================================>>            ]
Ratio    :   346/  401; Percent :  86.28%; Used Time :      00:09:24; Left Time :      00:01:31

D:\CATKINAS\Examples/result_curve/par1/data092.mat

Run the sample 93 now @ E1/eV: -1.08 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.058    1.062   -1.004    1.135    1.062    0.073    4.43e+04   1.57e+05   2.83e-01    TST     TST
(2):N2+2#<->2N#        -0.145    2.015   -2.160    1.359    2.015   -0.656    9.26e+02   1.14e-02   8.14e+04    TST     TST
(3):N#+H#<->NH#+#       1.445    1.463   -0.018    1.445    1.463   -0.018    2.11e+02   1.54e+02   1.36e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.675    1.639    0.036    1.675    1.639    0.036    3.98e+00   7.41e+00   5.38e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.097    0.009    2.088    2.097    1.585    0.512    2.76e-03   1.89e+01   1.46e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.317. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.4201281307e-04
Q_N      =   4.3883152817e-02
Q_NH     =   2.7545768679e-01
Q_NH2    =   6.8048629572e-01
Q_v      =   3.0851862012e-05
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.1618525164857822e-03     3.1614789869947959e-03     3.7352949098630982e-07     9.9988186372101839e-01    (1):H2+2#<->2H#         1.135    0.073    2.443   4.43e+04   1.57e+05   2.83e-01 
2    :    2.2031246639305702e-05     2.1906736808976933e-05     1.2450983032876992e-07     9.9434848910879903e-01    (2):N2+2#<->2N#         1.359   -0.656    2.443   9.26e+02   1.14e-02   8.14e+04 
3    :    1.3126950291122788e-03     1.3124460094516212e-03     2.4901966065753984e-07     9.9981029892310480e-01    (3):N#+H#<->NH#+#       1.445   -0.018    2.443   2.11e+02   1.54e+02   1.36e+00 
4    :    1.5572691879065482e-04     1.5547789912999729e-04     2.4901966065753984e-07     9.9840092090313370e-01    (4):NH#+H#<->NH2#+#     1.675    0.036    2.443   3.98e+00   7.41e+00   5.38e-01 
5    :    2.6697551353832846e-07     1.7955852880788594e-08     2.4901966065753984e-07     6.7256553392529589e-02    (5):NH2#+H#<->NH3+2#    2.097    0.512    2.443   2.76e-03   1.89e+01   1.46e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.7352949098630982e-07	   -1.2450983032876992e-07	    2.4901966065753984e-07	
Eapp : 	                     2.443	                     2.443	                     2.443	

Elapsed time: 00:00:01.685. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.80e-06	-2.80e-06	-2.80e-06	-2.80e-06	-2.80e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-2.63e-03	-2.63e-03	-2.63e-03	-2.63e-03	-2.63e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.59e-04	-1.59e-04	-1.59e-04	-1.59e-04	-1.59e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-4.57e-04	-4.57e-04	-4.57e-04	-4.57e-04	-4.57e-04	
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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.80e-06	-2.80e-06	-2.80e-06		(1):H2+2#<->2H#     
  -2.63e-03	-2.63e-03	-2.63e-03		(2):N2+2#<->2N#     
  -1.59e-04	-1.59e-04	-1.59e-04		(3):N#+H#<->NH#+#   
  -4.57e-04	-4.57e-04	-4.57e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.84e-04	-2.84e-04	-2.84e-04	-2.84e-04	-2.84e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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: 00:00:00.046. 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 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
-1.36e+00	-1.36e+00	-1.36e+00	-1.36e+00	-1.36e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-6.17e-05	-6.17e-05	-6.17e-05	-6.17e-05	-6.17e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_N  
  -0.55	  -0.55	  -0.55	  -0.55	  -0.55		Q_NH 
  -1.36	  -1.36	  -1.36	  -1.36	  -1.36		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.84e-04	-2.84e-04	-2.84e-04		Q_H  
  -8.78e-02	-8.78e-02	-8.78e-02		Q_N  
  -5.51e-01	-5.51e-01	-5.51e-01		Q_NH 
  -1.36e+00	-1.36e+00	-1.36e+00		Q_NH2
  -6.17e-05	-6.17e-05	-6.17e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.09	  -0.09	  -0.09		Q_N  
  -0.55	  -0.55	  -0.55		Q_NH 
  -1.36	  -1.36	  -1.36		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
2.37e-02	2.37e-02	2.37e-02	2.37e-02	2.37e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.65e-01	4.65e-01	4.65e-01	4.65e-01	4.65e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.23e-02	7.23e-02	7.23e-02	7.23e-02	7.23e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		P_H2 
   0.46	   0.46	   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.37e-02	 2.37e-02	 2.37e-02		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.23e-02	 7.23e-02	 7.23e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		P_H2 
   0.46	   0.46	   0.46		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.01e+00	-1.01e+00	-1.01e+00	-1.01e+00	-1.01e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.01	  -1.01	  -1.01	  -1.01	  -1.01		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.01e+00	-1.01e+00	-1.01e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.01	  -1.01	  -1.01		E1

    
Progress : [======================================================================================>>            ]
Ratio    :   348/  401; Percent :  86.78%; Used Time :      00:09:26; Left Time :      00:01:28

D:\CATKINAS\Examples/result_curve/par1/data093.mat

Run the sample 94 now @ E1/eV: -1.07 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.059    1.060   -1.001    1.137    1.060    0.076    4.31e+04   1.61e+05   2.68e-01    TST     TST
(2):N2+2#<->2N#        -0.129    2.011   -2.140    1.375    2.011   -0.636    7.07e+02   1.23e-02   5.76e+04    TST     TST
(3):N#+H#<->NH#+#       1.445    1.464   -0.020    1.445    1.464   -0.020    2.12e+02   1.52e+02   1.40e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.674    1.642    0.032    1.674    1.642    0.032    4.12e+00   7.09e+00   5.81e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.095    0.015    2.079    2.095    1.591    0.504    2.89e-03   1.70e+01   1.70e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.314. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.5878797418e-04
Q_N      =   4.2355417393e-02
Q_NH     =   2.6586433468e-01
Q_NH2    =   6.9158606002e-01
Q_v      =   3.5399930355e-05
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.0481096223642949e-03     4.0476654470757677e-03     4.4417528852678096e-07     9.9989027587442969e-01    (1):H2+2#<->2H#         1.137    0.076    2.431   4.31e+04   1.61e+05   2.68e-01 
2    :    2.2164618045739695e-05     2.2016559616230767e-05     1.4805842950892700e-07     9.9332005499921594e-01    (2):N2+2#<->2N#         1.375   -0.636    2.431   7.07e+02   1.23e-02   5.76e+04 
3    :    1.4262169184488668e-03     1.4259208015898490e-03     2.9611685901785399e-07     9.9979237600172355e-01    (3):N#+H#<->NH#+#       1.445   -0.020    2.431   2.12e+02   1.52e+02   1.40e+00 
4    :    1.7375977090518379e-04     1.7346365404616594e-04     2.9611685901785399e-07     9.9829582614275292e-01    (4):NH#+H#<->NH2#+#     1.674    0.032    2.431   4.12e+00   7.09e+00   5.81e-01 
5    :    3.1748309088364006e-07     2.1366231865786076e-08     2.9611685901785399e-07     6.7298802611245087e-02    (5):NH2#+H#<->NH3+2#    2.095    0.504    2.431   2.89e-03   1.70e+01   1.70e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.4417528852678096e-07	   -1.4805842950892700e-07	    2.9611685901785399e-07	
Eapp : 	                     2.431	                     2.431	                     2.431	

Elapsed time: 00:00:01.609. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-3.89e-06	-3.89e-06	-3.89e-06	-3.89e-06	-3.89e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-3.11e-03	-3.11e-03	-3.11e-03	-3.11e-03	-3.11e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.74e-04	-1.74e-04	-1.74e-04	-1.74e-04	-1.74e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-5.24e-04	-5.24e-04	-5.24e-04	-5.24e-04	-5.24e-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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.89e-06	-3.89e-06	-3.89e-06		(1):H2+2#<->2H#     
  -3.11e-03	-3.11e-03	-3.11e-03		(2):N2+2#<->2N#     
  -1.74e-04	-1.74e-04	-1.74e-04		(3):N#+H#<->NH#+#   
  -5.24e-04	-5.24e-04	-5.24e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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-04	-3.18e-04	-3.18e-04	-3.18e-04	-3.18e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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_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
-5.32e-01	-5.32e-01	-5.32e-01	-5.32e-01	-5.32e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_N  
  -0.53	  -0.53	  -0.53	  -0.53	  -0.53		Q_NH 
  -1.38	  -1.38	  -1.38	  -1.38	  -1.38		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.18e-04	-3.18e-04	-3.18e-04		Q_H  
  -8.47e-02	-8.47e-02	-8.47e-02		Q_N  
  -5.32e-01	-5.32e-01	-5.32e-01		Q_NH 
  -1.38e+00	-1.38e+00	-1.38e+00		Q_NH2
  -7.08e-05	-7.08e-05	-7.08e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_N  
  -0.53	  -0.53	  -0.53		Q_NH 
  -1.38	  -1.38	  -1.38		Q_NH2

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
3.55e-02	3.55e-02	3.55e-02	3.55e-02	3.55e-02	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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_NH3)
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
7.24e-02	7.24e-02	7.24e-02	7.24e-02	7.24e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.04	   0.04	   0.04	   0.04	   0.04		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.55e-02	 3.55e-02	 3.55e-02		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.24e-02	 7.24e-02	 7.24e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		E1

    
Progress : [==================>>                                                                                ]
Ratio    :    76/  401; Percent :  18.95%; Used Time :      00:02:30; Left Time :      00:10:57

D:\CATKINAS\Examples/result_curve/par1/data094.mat

Run the sample 95 now @ E1/eV: -1.06 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.061    1.059   -0.998    1.138    1.059    0.079    4.19e+04   1.64e+05   2.55e-01    TST     TST
(2):N2+2#<->2N#        -0.114    2.006   -2.120    1.391    2.006   -0.616    5.41e+02   1.32e-02   4.08e+04    TST     TST
(3):N#+H#<->NH#+#       1.445    1.466   -0.021    1.445    1.466   -0.021    2.13e+02   1.49e+02   1.44e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.672    1.645    0.027    1.672    1.645    0.027    4.26e+00   6.78e+00   6.28e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.092    0.021    2.071    2.092    1.597    0.495    3.03e-03   1.54e+01   1.96e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.308. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.7746130017e-04
Q_N      =   4.0857821963e-02
Q_NH     =   2.5645992260e-01
Q_NH2    =   7.0246419474e-01
Q_v      =   4.0599392568e-05
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.1779174530169362e-03     5.1773898251715822e-03     5.2762784535375911e-07     9.9989810037526838e-01    (1):H2+2#<->2H#         1.138    0.079    2.420   4.19e+04   1.64e+05   2.55e-01 
2    :    2.2277868329559606e-05     2.2101992381108354e-05     1.7587594845125305e-07     9.9210535111126896e-01    (2):N2+2#<->2N#         1.391   -0.616    2.420   5.41e+02   1.32e-02   4.08e+04 
3    :    1.5479552542908466e-03     1.5476035023939442e-03     3.5175189690250609e-07     9.9977276352405697e-01    (3):N#+H#<->NH#+#       1.445   -0.021    2.420   2.13e+02   1.49e+02   1.44e+00 
4    :    1.9368009685609330e-04     1.9332834495919079e-04     3.5175189690250609e-07     9.9818385108943919e-01    (4):NH#+H#<->NH2#+#     1.672    0.027    2.420   4.26e+00   6.78e+00   6.28e-01 
5    :    3.7715238356083960e-07     2.5400486658333527e-08     3.5175189690250609e-07     6.7348074055684964e-02    (5):NH2#+H#<->NH3+2#    2.092    0.495    2.420   3.03e-03   1.54e+01   1.96e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.2762784535375911e-07	   -1.7587594845125305e-07	    3.5175189690250609e-07	
Eapp : 	                     2.420	                     2.420	                     2.420	

Elapsed time: 00:00:01.524. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-06	-4.77e-06	-4.77e-06	-4.77e-06	-4.77e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-3.67e-03	-3.67e-03	-3.67e-03	-3.67e-03	-3.67e-03	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.91e-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: 00:00:00.046. 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-04	-5.97e-04	-5.97e-04	-5.97e-04	-5.97e-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
1.00e+00	1.00e+00	1.00e+00	1.00e+00	1.00e+00	
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#+# 
   1.00	   1.00	   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.77e-06	-4.77e-06	-4.77e-06		(1):H2+2#<->2H#     
  -3.67e-03	-3.67e-03	-3.67e-03		(2):N2+2#<->2N#     
  -1.91e-04	-1.91e-04	-1.91e-04		(3):N#+H#<->NH#+#   
  -5.97e-04	-5.97e-04	-5.97e-04		(4):NH#+H#<->NH2#+# 
   1.00e+00	 1.00e+00	 1.00e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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-04	-3.55e-04	-3.55e-04	-3.55e-04	-3.55e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-8.17e-02	-8.17e-02	-8.17e-02	-8.17e-02	-8.17e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-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_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
-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	-1.40e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-8.12e-05	-8.12e-05	-8.12e-05	-8.12e-05	-8.12e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_N  
  -0.51	  -0.51	  -0.51	  -0.51	  -0.51		Q_NH 
  -1.40	  -1.40	  -1.40	  -1.40	  -1.40		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.55e-04	-3.55e-04	-3.55e-04		Q_H  
  -8.17e-02	-8.17e-02	-8.17e-02		Q_N  
  -5.13e-01	-5.13e-01	-5.13e-01		Q_NH 
  -1.40e+00	-1.40e+00	-1.40e+00		Q_NH2
  -8.12e-05	-8.12e-05	-8.12e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_N  
  -0.51	  -0.51	  -0.51		Q_NH 
  -1.40	  -1.40	  -1.40		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
4.68e-02	4.68e-02	4.68e-02	4.68e-02	4.68e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
7.25e-02	7.25e-02	7.25e-02	7.25e-02	7.25e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.05	   0.05	   0.05	   0.05	   0.05		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.68e-02	 4.68e-02	 4.68e-02		P_H2 
   4.65e-01	 4.65e-01	 4.65e-01		P_N2 
   7.25e-02	 7.25e-02	 7.25e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.96e-01	-9.96e-01	-9.96e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		E1

    
Progress : [=========================================>>                                                         ]
Ratio    :   168/  401; Percent :  41.89%; Used Time :      00:04:52; Left Time :      00:06:53

D:\CATKINAS\Examples/result_curve/par1/data095.mat

Run the sample 96 now @ E1/eV: -1.05 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.063    1.058   -0.995    1.140    1.058    0.082    4.07e+04   1.68e+05   2.42e-01    TST     TST
(2):N2+2#<->2N#        -0.098    2.002   -2.100    1.406    2.002   -0.596    4.13e+02   1.43e-02   2.89e+04    TST     TST
(3):N#+H#<->NH#+#       1.444    1.467   -0.022    1.444    1.467   -0.022    2.15e+02   1.46e+02   1.47e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.670    1.647    0.022    1.670    1.647    0.022    4.40e+00   6.49e+00   6.78e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.089    0.027    2.063    2.089    1.603    0.487    3.17e-03   1.39e+01   2.27e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   1.9824319975e-04
Q_N      =   3.9391425273e-02
Q_NH     =   2.4725110911e-01
Q_NH2    =   7.1311268038e-01
Q_v      =   4.6542035319e-05
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.6172172774347261e-03     6.6165911513763540e-03     6.2612605837170569e-07     9.9990537925050360e-01    (1):H2+2#<->2H#         1.140    0.082    2.409   4.07e+04   1.68e+05   2.42e-01 
2    :    2.2371980307151952e-05     2.2163271621028049e-05     2.0870868612390188e-07     9.9067097846241259e-01    (2):N2+2#<->2N#         1.406   -0.596    2.409   4.13e+02   1.43e-02   2.89e+04 
3    :    1.6784176874195321e-03     1.6780002700472843e-03     4.1741737224780376e-07     9.9975130304251647e-01    (3):N#+H#<->NH#+#       1.444   -0.022    2.409   2.15e+02   1.46e+02   1.47e+00 
4    :    2.1566946282391533e-04     2.1525204545166753e-04     4.1741737224780376e-07     9.9806455041533348e-01    (4):NH#+H#<->NH2#+#     1.670    0.022    2.409   4.40e+00   6.49e+00   6.78e-01 
5    :    4.4758725014446192e-07     3.0169877896658174e-08     4.1741737224780376e-07     6.7405579329886264e-02    (5):NH2#+H#<->NH3+2#    2.089    0.487    2.409   3.17e-03   1.39e+01   2.27e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.2612605837170569e-07	   -2.0870868612390188e-07	    4.1741737224780376e-07	
Eapp : 	                     2.409	                     2.409	                     2.409	

Elapsed time: 00:00:01.582. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-06	-5.45e-06	-5.45e-06	-5.45e-06	-5.45e-06	
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
-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 ((3):N#+H#<->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
-2.10e-04	-2.10e-04	-2.10e-04	-2.10e-04	-2.10e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-04	-6.75e-04	-6.75e-04	-6.75e-04	-6.75e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.01e+00	1.01e+00	1.01e+00	1.01e+00	1.01e+00	
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#+# 
   1.01	   1.01	   1.01	   1.01	   1.01		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.45e-06	-5.45e-06	-5.45e-06		(1):H2+2#<->2H#     
  -4.34e-03	-4.34e-03	-4.34e-03		(2):N2+2#<->2N#     
  -2.10e-04	-2.10e-04	-2.10e-04		(3):N#+H#<->NH#+#   
  -6.75e-04	-6.75e-04	-6.75e-04		(4):NH#+H#<->NH2#+# 
   1.01e+00	 1.01e+00	 1.01e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.01	   1.01	   1.01		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.96e-04	-3.96e-04	-3.96e-04	-3.96e-04	-3.96e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_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
-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-01	-4.95e-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
-1.43e+00	-1.43e+00	-1.43e+00	-1.43e+00	-1.43e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-9.31e-05	-9.31e-05	-9.31e-05	-9.31e-05	-9.31e-05	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_N  
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		Q_NH 
  -1.43	  -1.43	  -1.43	  -1.43	  -1.43		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.96e-04	-3.96e-04	-3.96e-04		Q_H  
  -7.88e-02	-7.88e-02	-7.88e-02		Q_N  
  -4.95e-01	-4.95e-01	-4.95e-01		Q_NH 
  -1.43e+00	-1.43e+00	-1.43e+00		Q_NH2
  -9.31e-05	-9.31e-05	-9.31e-05		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_N  
  -0.49	  -0.49	  -0.49		Q_NH 
  -1.43	  -1.43	  -1.43		Q_NH2

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
5.76e-02	5.76e-02	5.76e-02	5.76e-02	5.76e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
7.27e-02	7.27e-02	7.27e-02	7.27e-02	7.27e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.06	   0.06	   0.06	   0.06	   0.06		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.76e-02	 5.76e-02	 5.76e-02		P_H2 
   4.66e-01	 4.66e-01	 4.66e-01		P_N2 
   7.27e-02	 7.27e-02	 7.27e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.06	   0.06	   0.06		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-9.90e-01	-9.90e-01	-9.90e-01	-9.90e-01	-9.90e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.90e-01	-9.90e-01	-9.90e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		E1

    
Progress : [=======================================>>                                                           ]
Ratio    :   160/  401; Percent :  39.90%; Used Time :      00:04:41; Left Time :      00:07:12

D:\CATKINAS\Examples/result_curve/par1/data096.mat

Run the sample 97 now @ E1/eV: -1.04 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.064    1.056   -0.992    1.142    1.056    0.085    3.96e+04   1.72e+05   2.30e-01    TST     TST
(2):N2+2#<->2N#        -0.082    1.998   -2.080    1.422    1.998   -0.576    3.16e+02   1.54e-02   2.05e+04    TST     TST
(3):N#+H#<->NH#+#       1.444    1.468   -0.024    1.444    1.468   -0.024    2.16e+02   1.43e+02   1.51e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.668    1.650    0.018    1.668    1.650    0.018    4.55e+00   6.20e+00   7.33e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.087    0.033    2.054    2.087    1.609    0.478    3.31e-03   1.26e+01   2.63e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   2.2136842096e-04
Q_N      =   3.7957160615e-02
Q_NH     =   2.3824376368e-01
Q_NH2    =   7.2352437453e-01
Q_v      =   5.3332758318e-05
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.4497010654943101e-03     8.4489587729187614e-03     7.4229257554781277e-07     9.9991215161698688e-01    (1):H2+2#<->2H#         1.142    0.085    2.399   3.96e+04   1.72e+05   2.30e-01 
2    :    2.2448167860917921e-05     2.2200737002401982e-05     2.4743085851593759e-07     9.8897768138366815e-01    (2):N2+2#<->2N#         1.422   -0.576    2.399   3.16e+02   1.54e-02   2.05e+04 
3    :    1.8181510475801363e-03     1.8176561858631044e-03     4.9486171703187518e-07     9.9972782144932870e-01    (3):N#+H#<->NH#+#       1.444   -0.024    2.399   2.16e+02   1.43e+02   1.51e+00 
4    :    2.3992726286790376e-04     2.3943240115087189e-04     4.9486171703187518e-07     9.9793745107947851e-01    (4):NH#+H#<->NH2#+#     1.668    0.018    2.399   4.55e+00   6.20e+00   7.33e-01 
5    :    5.3066729964256822e-07     3.5805582610692983e-08     4.9486171703187518e-07     6.7472751071735323e-02    (5):NH2#+H#<->NH3+2#    2.087    0.478    2.399   3.31e-03   1.26e+01   2.63e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.4229257554781277e-07	   -2.4743085851593759e-07	    4.9486171703187518e-07	
Eapp : 	                     2.399	                     2.399	                     2.399	

Elapsed time: 00:00:01.523. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-06	-5.97e-06	-5.97e-06	-5.97e-06	-5.97e-06	
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
-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 ((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
-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 ((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
-7.61e-04	-7.61e-04	-7.61e-04	-7.61e-04	-7.61e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.01e+00	1.01e+00	1.01e+00	1.01e+00	1.01e+00	
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#+# 
   1.01	   1.01	   1.01	   1.01	   1.01		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.97e-06	-5.97e-06	-5.97e-06		(1):H2+2#<->2H#     
  -5.14e-03	-5.14e-03	-5.14e-03		(2):N2+2#<->2N#     
  -2.30e-04	-2.30e-04	-2.30e-04		(3):N#+H#<->NH#+#   
  -7.61e-04	-7.61e-04	-7.61e-04		(4):NH#+H#<->NH2#+# 
   1.01e+00	 1.01e+00	 1.01e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.01	   1.01	   1.01		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.43e-04	-4.43e-04	-4.43e-04	-4.43e-04	-4.43e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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: 00:00:00.050. 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 intermediate of species (Q_NH2)
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
-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: 00:00:00.049. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_N  
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		Q_NH 
  -1.45	  -1.45	  -1.45	  -1.45	  -1.45		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.43e-04	-4.43e-04	-4.43e-04		Q_H  
  -7.59e-02	-7.59e-02	-7.59e-02		Q_N  
  -4.76e-01	-4.76e-01	-4.76e-01		Q_NH 
  -1.45e+00	-1.45e+00	-1.45e+00		Q_NH2
  -1.07e-04	-1.07e-04	-1.07e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_N  
  -0.48	  -0.48	  -0.48		Q_NH 
  -1.45	  -1.45	  -1.45		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
6.80e-02	6.80e-02	6.80e-02	6.80e-02	6.80e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
7.28e-02	7.28e-02	7.28e-02	7.28e-02	7.28e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.07	   0.07	   0.07	   0.07	   0.07		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.80e-02	 6.80e-02	 6.80e-02		P_H2 
   4.66e-01	 4.66e-01	 4.66e-01		P_N2 
   7.28e-02	 7.28e-02	 7.28e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.07	   0.07	   0.07		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-9.84e-01	-9.84e-01	-9.84e-01	-9.84e-01	-9.84e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.84e-01	-9.84e-01	-9.84e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		E1

    
Progress : [=====================>>                                                                             ]
Ratio    :    86/  401; Percent :  21.44%; Used Time :      00:02:45; Left Time :      00:10:19

D:\CATKINAS\Examples/result_curve/par1/data097.mat

Run the sample 98 now @ E1/eV: -1.03 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.066    1.055   -0.989    1.143    1.055    0.088    3.85e+04   1.77e+05   2.18e-01    TST     TST
(2):N2+2#<->2N#        -0.067    1.993   -2.060    1.437    1.993   -0.556    2.41e+02   1.66e-02   1.45e+04    TST     TST
(3):N#+H#<->NH#+#       1.443    1.469   -0.025    1.443    1.469   -0.025    2.18e+02   1.40e+02   1.55e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.666    1.652    0.014    1.666    1.652    0.014    4.70e+00   5.94e+00   7.92e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.084    0.039    2.046    2.084    1.615    0.470    3.47e-03   1.14e+01   3.05e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   2.4709937834e-04
Q_N      =   3.6555836574e-02
Q_NH     =   2.2944297146e-01
Q_NH2    =   7.3369300100e-01
Q_v      =   6.1091591480e-05
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0781637674538642e-02     1.0780758473929657e-02     8.7920060898389216e-07     9.9991845389026013e-01    (1):H2+2#<->2H#         1.143    0.088    2.388   3.85e+04   1.77e+05   2.18e-01 
2    :    2.2507891482347412e-05     2.2214824612686112e-05     2.9306686966129735e-07     9.8697937255068313e-01    (2):N2+2#<->2N#         1.437   -0.556    2.388   2.41e+02   1.66e-02   1.45e+04 
3    :    1.9677479902598573e-03     1.9671618565205349e-03     5.8613373932259470e-07     9.9970212967197836e-01    (3):N#+H#<->NH#+#       1.443   -0.025    2.388   2.18e+02   1.40e+02   1.55e+00 
4    :    2.6667302291323645e-04     2.6608688917391387e-04     5.8613373932259470e-07     9.9780205086769014e-01    (4):NH#+H#<->NH2#+#     1.666    0.014    2.388   4.70e+00   5.94e+00   7.92e-01 
5    :    6.2859622129730979e-07     4.2462481974715009e-08     5.8613373932259470e-07     6.7551284172660264e-02    (5):NH2#+H#<->NH3+2#    2.084    0.470    2.388   3.47e-03   1.14e+01   3.05e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.7920060898389216e-07	   -2.9306686966129735e-07	    5.8613373932259470e-07	
Eapp : 	                     2.388	                     2.388	                     2.388	

Elapsed time: 00:00:01.582. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-6.35e-06	-6.35e-06	-6.35e-06	-6.35e-06	-6.35e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-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 ((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
-2.52e-04	-2.52e-04	-2.52e-04	-2.52e-04	-2.52e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-8.53e-04	-8.53e-04	-8.53e-04	-8.53e-04	-8.53e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.01e+00	1.01e+00	1.01e+00	1.01e+00	1.01e+00	
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#+# 
   1.01	   1.01	   1.01	   1.01	   1.01		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.35e-06	-6.35e-06	-6.35e-06		(1):H2+2#<->2H#     
  -6.07e-03	-6.07e-03	-6.07e-03		(2):N2+2#<->2N#     
  -2.52e-04	-2.52e-04	-2.52e-04		(3):N#+H#<->NH#+#   
  -8.53e-04	-8.53e-04	-8.53e-04		(4):NH#+H#<->NH2#+# 
   1.01e+00	 1.01e+00	 1.01e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.01	   1.01	   1.01		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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-04	-4.94e-04	-4.94e-04	-4.94e-04	-4.94e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-7.31e-02	-7.31e-02	-7.31e-02	-7.31e-02	-7.31e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.59e-01	-4.59e-01	-4.59e-01	-4.59e-01	-4.59e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+00	-1.47e+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
-1.22e-04	-1.22e-04	-1.22e-04	-1.22e-04	-1.22e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_N  
  -0.46	  -0.46	  -0.46	  -0.46	  -0.46		Q_NH 
  -1.47	  -1.47	  -1.47	  -1.47	  -1.47		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.94e-04	-4.94e-04	-4.94e-04		Q_H  
  -7.31e-02	-7.31e-02	-7.31e-02		Q_N  
  -4.59e-01	-4.59e-01	-4.59e-01		Q_NH 
  -1.47e+00	-1.47e+00	-1.47e+00		Q_NH2
  -1.22e-04	-1.22e-04	-1.22e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		Q_N  
  -0.46	  -0.46	  -0.46		Q_NH 
  -1.47	  -1.47	  -1.47		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
7.78e-02	7.78e-02	7.78e-02	7.78e-02	7.78e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.66e-01	4.66e-01	4.66e-01	4.66e-01	4.66e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.30e-02	7.30e-02	7.30e-02	7.30e-02	7.30e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.08	   0.08	   0.08	   0.08	   0.08		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.78e-02	 7.78e-02	 7.78e-02		P_H2 
   4.66e-01	 4.66e-01	 4.66e-01		P_N2 
   7.30e-02	 7.30e-02	 7.30e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.08	   0.08	   0.08		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.79e-01	-9.79e-01	-9.79e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		E1

    
Progress : [===============================>>                                                                   ]
Ratio    :   125/  401; Percent :  31.17%; Used Time :      00:03:45; Left Time :      00:08:27

D:\CATKINAS\Examples/result_curve/par1/data098.mat

Run the sample 99 now @ E1/eV: -1.02 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.068    1.054   -0.986    1.145    1.054    0.091    3.75e+04   1.81e+05   2.07e-01    TST     TST
(2):N2+2#<->2N#        -0.051    1.989   -2.040    1.453    1.989   -0.536    1.84e+02   1.79e-02   1.03e+04    TST     TST
(3):N#+H#<->NH#+#       1.443    1.470   -0.027    1.443    1.470   -0.027    2.19e+02   1.38e+02   1.59e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.664    1.655    0.009    1.664    1.655    0.009    4.86e+00   5.68e+00   8.56e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.081    0.044    2.037    2.081    1.620    0.461    3.63e-03   1.03e+01   3.53e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   2.7573008888e-04
Q_N      =   3.5188138634e-02
Q_NH     =   2.2085304348e-01
Q_NH2    =   7.4361313172e-01
Q_v      =   6.9956077396e-05
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.3748057995890786e-02     1.3747017542569039e-02     1.0404533217466739e-06     9.9992431997871567e-01    (1):H2+2#<->2H#         1.145    0.091    2.378   3.75e+04   1.81e+05   2.07e-01 
2    :    2.2552877365868783e-05     2.2206059591953226e-05     3.4681777391555797e-07     9.8462201659286153e-01    (2):N2+2#<->2N#         1.453   -0.536    2.378   1.84e+02   1.79e-02   1.03e+04 
3    :    2.1278552178343067e-03     2.1271615822864754e-03     6.9363554783111593e-07     9.9967402126704041e-01    (3):N#+H#<->NH#+#       1.443   -0.027    2.378   2.19e+02   1.38e+02   1.59e+00 
4    :    2.9614915897839534e-04     2.9545552343056421e-04     6.9363554783111593e-07     9.9765781692501199e-01    (4):NH#+H#<->NH2#+#     1.664    0.009    2.378   4.86e+00   5.68e+00   8.56e-01 
5    :    7.4395932616134976e-07     5.0323778330233804e-08     6.9363554783111593e-07     6.7643184997615832e-02    (5):NH2#+H#<->NH3+2#    2.081    0.461    2.378   3.63e-03   1.03e+01   3.53e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0404533217466739e-06	   -3.4681777391555797e-07	    6.9363554783111593e-07	
Eapp : 	                     2.378	                     2.378	                     2.378	

Elapsed time: 00:00:01.594. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.055. 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-06	-6.59e-06	-6.59e-06	-6.59e-06	-6.59e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-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: 00:00:00.049. 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-04	-2.77e-04	-2.77e-04	-2.77e-04	-2.77e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-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: 00:00:00.053. 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	
  -0.00	  -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#+# 
   1.01	   1.01	   1.01	   1.01	   1.01		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.59e-06	-6.59e-06	-6.59e-06		(1):H2+2#<->2H#     
  -7.18e-03	-7.18e-03	-7.18e-03		(2):N2+2#<->2N#     
  -2.77e-04	-2.77e-04	-2.77e-04		(3):N#+H#<->NH#+#   
  -9.52e-04	-9.52e-04	-9.52e-04		(4):NH#+H#<->NH2#+# 
   1.01e+00	 1.01e+00	 1.01e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.01	   1.01	   1.01		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.51e-04	-5.51e-04	-5.51e-04	-5.51e-04	-5.51e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-7.04e-02	-7.04e-02	-7.04e-02	-7.04e-02	-7.04e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.42e-01	-4.42e-01	-4.42e-01	-4.42e-01	-4.42e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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 intermediate of species (Q_v)
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
-1.40e-04	-1.40e-04	-1.40e-04	-1.40e-04	-1.40e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_N  
  -0.44	  -0.44	  -0.44	  -0.44	  -0.44		Q_NH 
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.51e-04	-5.51e-04	-5.51e-04		Q_H  
  -7.04e-02	-7.04e-02	-7.04e-02		Q_N  
  -4.42e-01	-4.42e-01	-4.42e-01		Q_NH 
  -1.49e+00	-1.49e+00	-1.49e+00		Q_NH2
  -1.40e-04	-1.40e-04	-1.40e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		Q_N  
  -0.44	  -0.44	  -0.44		Q_NH 
  -1.49	  -1.49	  -1.49		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
8.71e-02	8.71e-02	8.71e-02	8.71e-02	8.71e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.050. 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-02	7.32e-02	7.32e-02	7.32e-02	7.32e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.09	   0.09	   0.09	   0.09	   0.09		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.71e-02	 8.71e-02	 8.71e-02		P_H2 
   4.67e-01	 4.67e-01	 4.67e-01		P_N2 
   7.32e-02	 7.32e-02	 7.32e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.09	   0.09	   0.09		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-9.74e-01	-9.74e-01	-9.74e-01	-9.74e-01	-9.74e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.97	  -0.97	  -0.97	  -0.97	  -0.97		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.74e-01	-9.74e-01	-9.74e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.97	  -0.97	  -0.97		E1

    
Progress : [================================================>>                                                  ]
Ratio    :   194/  401; Percent :  48.37%; Used Time :      00:05:31; Left Time :      00:06:00

D:\CATKINAS\Examples/result_curve/par1/data099.mat

Run the sample 100 now @ E1/eV: -1.01 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.069    1.052   -0.983    1.146    1.052    0.094    3.64e+04   1.85e+05   1.97e-01    TST     TST
(2):N2+2#<->2N#        -0.036    1.984   -2.020    1.469    1.984   -0.516    1.41e+02   1.93e-02   7.28e+03    TST     TST
(3):N#+H#<->NH#+#       1.443    1.471   -0.029    1.443    1.471   -0.029    2.21e+02   1.35e+02   1.63e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.662    1.657    0.004    1.662    1.657    0.004    5.03e+00   5.43e+00   9.25e-01    TST     TST
(5):NH2#+H#<->NH3+2#    2.079    0.050    2.029    2.079    1.626    0.453    3.80e-03   9.29e+00   4.09e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   3.0759086467e-04
Q_N      =   3.3854631560e-02
Q_NH     =   2.1247753170e-01
Q_NH2    =   7.5328016177e-01
Q_v      =   8.0084102378e-05
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.7520709225214402e-02     1.7519478946663499e-02     1.2302785509029365e-06     9.9992978146403277e-01    (1):H2+2#<->2H#         1.146    0.094    2.368   3.64e+04   1.85e+05   1.97e-01 
2    :    2.2585141098495316e-05     2.2175048248194336e-05     4.1009285030097881e-07     9.8184236049212459e-01    (2):N2+2#<->2N#         1.469   -0.516    2.368   1.41e+02   1.93e-02   7.28e+03 
3    :    2.2991836691944132e-03     2.2983634834938113e-03     8.2018570060195763e-07     9.9964327090889205e-01    (3):N#+H#<->NH#+#       1.443   -0.029    2.368   2.21e+02   1.35e+02   1.63e+00 
4    :    3.2862430573538478e-04     3.2780412003478285e-04     8.2018570060195763e-07     9.9750418430320731e-01    (4):NH#+H#<->NH2#+#     1.662    0.004    2.368   5.03e+00   5.43e+00   9.25e-01 
5    :    8.7979236369584261e-07     5.9606663093885020e-08     8.2018570060195763e-07     6.7750830256685352e-02    (5):NH2#+H#<->NH3+2#    2.079    0.453    2.368   3.80e-03   9.29e+00   4.09e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2302785509029365e-06	   -4.1009285030097881e-07	    8.2018570060195763e-07	
Eapp : 	                     2.368	                     2.368	                     2.368	

Elapsed time: 00:00:01.557. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-6.72e-06	-6.72e-06	-6.72e-06	-6.72e-06	-6.72e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.48e-03	-8.48e-03	-8.48e-03	-8.48e-03	-8.48e-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
-3.03e-04	-3.03e-04	-3.03e-04	-3.03e-04	-3.03e-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
-1.06e-03	-1.06e-03	-1.06e-03	-1.06e-03	-1.06e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.01e+00	1.01e+00	1.01e+00	1.01e+00	1.01e+00	
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#+# 
   1.01	   1.01	   1.01	   1.01	   1.01		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.72e-06	-6.72e-06	-6.72e-06		(1):H2+2#<->2H#     
  -8.48e-03	-8.48e-03	-8.48e-03		(2):N2+2#<->2N#     
  -3.03e-04	-3.03e-04	-3.03e-04		(3):N#+H#<->NH#+#   
  -1.06e-03	-1.06e-03	-1.06e-03		(4):NH#+H#<->NH2#+# 
   1.01e+00	 1.01e+00	 1.01e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.01	   1.01	   1.01		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.15e-04	-6.15e-04	-6.15e-04	-6.15e-04	-6.15e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-6.77e-02	-6.77e-02	-6.77e-02	-6.77e-02	-6.77e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.25e-01	-4.25e-01	-4.25e-01	-4.25e-01	-4.25e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.51e+00	-1.51e+00	-1.51e+00	-1.51e+00	-1.51e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.60e-04	-1.60e-04	-1.60e-04	-1.60e-04	-1.60e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_N  
  -0.42	  -0.42	  -0.42	  -0.42	  -0.42		Q_NH 
  -1.51	  -1.51	  -1.51	  -1.51	  -1.51		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.15e-04	-6.15e-04	-6.15e-04		Q_H  
  -6.77e-02	-6.77e-02	-6.77e-02		Q_N  
  -4.25e-01	-4.25e-01	-4.25e-01		Q_NH 
  -1.51e+00	-1.51e+00	-1.51e+00		Q_NH2
  -1.60e-04	-1.60e-04	-1.60e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		Q_N  
  -0.42	  -0.42	  -0.42		Q_NH 
  -1.51	  -1.51	  -1.51		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
9.57e-02	9.57e-02	9.57e-02	9.57e-02	9.57e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.051. 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-02	7.34e-02	7.34e-02	7.34e-02	7.34e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.10	   0.10	   0.10	   0.10	   0.10		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.57e-02	 9.57e-02	 9.57e-02		P_H2 
   4.67e-01	 4.67e-01	 4.67e-01		P_N2 
   7.34e-02	 7.34e-02	 7.34e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.10	   0.10	   0.10		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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-01	-9.70e-01	-9.70e-01	-9.70e-01	-9.70e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.97	  -0.97	  -0.97	  -0.97	  -0.97		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.70e-01	-9.70e-01	-9.70e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.97	  -0.97	  -0.97		E1

    
Progress : [===============================================>>                                                   ]
Ratio    :   192/  401; Percent :  47.88%; Used Time :      00:05:26; Left Time :      00:06:02

D:\CATKINAS\Examples/result_curve/par1/data100.mat

Run the sample 101 now @ E1/eV: -1 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.071    1.051   -0.980    1.148    1.051    0.097    3.54e+04   1.90e+05   1.87e-01    TST     TST
(2):N2+2#<->2N#        -0.020    1.980   -2.000    1.484    1.980   -0.496    1.08e+02   2.09e-02   5.16e+03    TST     TST
(3):N#+H#<->NH#+#       1.442    1.472   -0.030    1.442    1.472   -0.030    2.22e+02   1.33e+02   1.68e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.660    1.660    0.000    1.660    1.660    0.000    5.20e+00   5.20e+00   1.00e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.076    0.056    2.020    2.076    1.632    0.444    3.97e-03   8.40e+00   4.73e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   3.4305395245e-04
Q_N      =   3.2555762487e-02
Q_NH     =   2.0431924848e-01
Q_NH2    =   7.6269027780e-01
Q_v      =   9.1657282831e-05
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2318325959961013e-02     2.2316872317592447e-02     1.4536423685697102e-06     9.9993486776870377e-01    (1):H2+2#<->2H#         1.148    0.097    2.358   3.54e+04   1.90e+05   1.87e-01 
2    :    2.2607017232542859e-05     2.2122469776352956e-05     4.8454745618990337e-07     9.7856650210836327e-01    (2):N2+2#<->2N#         1.484   -0.496    2.358   1.08e+02   2.09e-02   5.16e+03 
3    :    2.4825211776160756e-03     2.4815520827036956e-03     9.6909491237980675e-07     9.9960963277126591e-01    (3):N#+H#<->NH#+#       1.442   -0.030    2.358   2.22e+02   1.33e+02   1.68e+00 
4    :    3.6439736474408533e-04     3.6342826983170554e-04     9.6909491237980675e-07     9.9734055455351500e-01    (4):NH#+H#<->NH2#+#     1.660    0.000    2.358   5.20e+00   5.20e+00   1.00e+00 
5    :    1.0396642411198130e-06     7.0569328740006126e-08     9.6909491237980675e-07     6.7877037555890682e-02    (5):NH2#+H#<->NH3+2#    2.076    0.444    2.358   3.97e-03   8.40e+00   4.73e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4536423685697102e-06	   -4.8454745618990337e-07	    9.6909491237980675e-07	
Eapp : 	                     2.358	                     2.358	                     2.358	

Elapsed time: 00:00:01.502. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.049. 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-06	-6.75e-06	-6.75e-06	-6.75e-06	-6.75e-06	
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-02	-1.00e-02	-1.00e-02	-1.00e-02	-1.00e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-3.32e-04	-3.32e-04	-3.32e-04	-3.32e-04	-3.32e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-1.17e-03	-1.17e-03	-1.17e-03	-1.17e-03	-1.17e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.01e+00	1.01e+00	1.01e+00	1.01e+00	1.01e+00	
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#+# 
   1.01	   1.01	   1.01	   1.01	   1.01		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.75e-06	-6.75e-06	-6.75e-06		(1):H2+2#<->2H#     
  -1.00e-02	-1.00e-02	-1.00e-02		(2):N2+2#<->2N#     
  -3.32e-04	-3.32e-04	-3.32e-04		(3):N#+H#<->NH#+#   
  -1.17e-03	-1.17e-03	-1.17e-03		(4):NH#+H#<->NH2#+# 
   1.01e+00	 1.01e+00	 1.01e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		(2):N2+2#<->2N#     
   1.01	   1.01	   1.01		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.86e-04	-6.86e-04	-6.86e-04	-6.86e-04	-6.86e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-6.51e-02	-6.51e-02	-6.51e-02	-6.51e-02	-6.51e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.09e-01	-4.09e-01	-4.09e-01	-4.09e-01	-4.09e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.53e+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: 00:00:00.051. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_N  
  -0.41	  -0.41	  -0.41	  -0.41	  -0.41		Q_NH 
  -1.53	  -1.53	  -1.53	  -1.53	  -1.53		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.86e-04	-6.86e-04	-6.86e-04		Q_H  
  -6.51e-02	-6.51e-02	-6.51e-02		Q_N  
  -4.09e-01	-4.09e-01	-4.09e-01		Q_NH 
  -1.53e+00	-1.53e+00	-1.53e+00		Q_NH2
  -1.83e-04	-1.83e-04	-1.83e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		Q_N  
  -0.41	  -0.41	  -0.41		Q_NH 
  -1.53	  -1.53	  -1.53		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
1.04e-01	1.04e-01	1.04e-01	1.04e-01	1.04e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.68e-01	4.68e-01	4.68e-01	4.68e-01	4.68e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.37e-02	7.37e-02	7.37e-02	7.37e-02	7.37e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.10	   0.10	   0.10	   0.10	   0.10		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.04e-01	 1.04e-01	 1.04e-01		P_H2 
   4.68e-01	 4.68e-01	 4.68e-01		P_N2 
   7.37e-02	 7.37e-02	 7.37e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.10	   0.10	   0.10		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-9.65e-01	-9.65e-01	-9.65e-01	-9.65e-01	-9.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.97	  -0.97	  -0.97	  -0.97	  -0.97		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.65e-01	-9.65e-01	-9.65e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.97	  -0.97	  -0.97		E1

    
Progress : [==================================================================================>>                ]
Ratio    :   329/  401; Percent :  82.04%; Used Time :      00:09:01; Left Time :      00:02:00

D:\CATKINAS\Examples/result_curve/par1/data101.mat

Run the sample 102 now @ E1/eV: -0.99 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.072    1.049   -0.977    1.150    1.049    0.100    3.44e+04   1.94e+05   1.77e-01    TST     TST
(2):N2+2#<->2N#        -0.004    1.976   -1.980    1.500    1.976   -0.476    8.23e+01   2.25e-02   3.65e+03    TST     TST
(3):N#+H#<->NH#+#       1.442    1.473   -0.032    1.442    1.473   -0.032    2.24e+02   1.30e+02   1.72e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.658    1.663   -0.004    1.658    1.663   -0.004    5.38e+00   4.97e+00   1.08e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.074    0.062    2.011    2.074    1.638    0.436    4.16e-03   7.59e+00   5.48e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.294. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.8254036649e-04
Q_N      =   3.1291864625e-02
Q_NH     =   1.9638028996e-01
Q_NH2    =   7.7184042001e-01
Q_v      =   1.0488504484e-04
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.8419955722864133e-02     2.8418239336907083e-02     1.7163859570500531e-06     9.9993960631136136e-01    (1):H2+2#<->2H#         1.150    0.100    2.348   3.44e+04   1.94e+05   1.77e-01 
2    :    2.2621196345948661e-05     2.2049067693598643e-05     5.7212865235001769e-07     9.7470829377896795e-01    (2):N2+2#<->2N#         1.500   -0.476    2.348   8.23e+01   2.25e-02   3.65e+03 
3    :    2.6787482324314412e-03     2.6776039751267413e-03     1.1442573047000354e-06     9.9957283880177816e-01    (3):N#+H#<->NH#+#       1.442   -0.032    2.348   2.24e+02   1.30e+02   1.72e+00 
4    :    4.0380246512970486e-04     4.0265820782500478e-04     1.1442573047000354e-06     9.9716629440503168e-01    (4):NH#+H#<->NH2#+#     1.658   -0.004    2.348   5.38e+00   4.97e+00   1.08e+00 
5    :    1.2277770208687591e-06     8.3519716168723694e-08     1.1442573047000354e-06     6.8025150128340262e-02    (5):NH2#+H#<->NH3+2#    2.074    0.436    2.348   4.16e-03   7.59e+00   5.48e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.7163859570500531e-06	   -5.7212865235001769e-07	    1.1442573047000354e-06	
Eapp : 	                     2.348	                     2.348	                     2.348	

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: 00:00:00.053. 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-06	-6.69e-06	-6.69e-06	-6.69e-06	-6.69e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-1.18e-02	-1.18e-02	-1.18e-02	-1.18e-02	-1.18e-02	
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
-3.63e-04	-3.63e-04	-3.63e-04	-3.63e-04	-3.63e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-1.30e-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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.01e+00	1.01e+00	1.01e+00	1.01e+00	1.01e+00	
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#+# 
   1.01	   1.01	   1.01	   1.01	   1.01		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.69e-06	-6.69e-06	-6.69e-06		(1):H2+2#<->2H#     
  -1.18e-02	-1.18e-02	-1.18e-02		(2):N2+2#<->2N#     
  -3.63e-04	-3.63e-04	-3.63e-04		(3):N#+H#<->NH#+#   
  -1.30e-03	-1.30e-03	-1.30e-03		(4):NH#+H#<->NH2#+# 
   1.01e+00	 1.01e+00	 1.01e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		(2):N2+2#<->2N#     
   1.01	   1.01	   1.01		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.65e-04	-7.65e-04	-7.65e-04	-7.65e-04	-7.65e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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: 00:00:00.050. 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-01	-3.93e-01	-3.93e-01	-3.93e-01	-3.93e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.10e-04	-2.10e-04	-2.10e-04	-2.10e-04	-2.10e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.39	  -0.39	  -0.39	  -0.39	  -0.39		Q_NH 
  -1.54	  -1.54	  -1.54	  -1.54	  -1.54		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.65e-04	-7.65e-04	-7.65e-04		Q_H  
  -6.26e-02	-6.26e-02	-6.26e-02		Q_N  
  -3.93e-01	-3.93e-01	-3.93e-01		Q_NH 
  -1.54e+00	-1.54e+00	-1.54e+00		Q_NH2
  -2.10e-04	-2.10e-04	-2.10e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_N  
  -0.39	  -0.39	  -0.39		Q_NH 
  -1.54	  -1.54	  -1.54		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
1.11e-01	1.11e-01	1.11e-01	1.11e-01	1.11e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.68e-01	4.68e-01	4.68e-01	4.68e-01	4.68e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.40e-02	7.40e-02	7.40e-02	7.40e-02	7.40e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.11	   0.11	   0.11	   0.11	   0.11		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.11e-01	 1.11e-01	 1.11e-01		P_H2 
   4.68e-01	 4.68e-01	 4.68e-01		P_N2 
   7.40e-02	 7.40e-02	 7.40e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.11	   0.11	   0.11		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-9.62e-01	-9.62e-01	-9.62e-01	-9.62e-01	-9.62e-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   	
  -9.62e-01	-9.62e-01	-9.62e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.96	  -0.96	  -0.96		E1

    
Progress : [======================================================================================>>            ]
Ratio    :   345/  401; Percent :  86.03%; Used Time :      00:09:23; Left Time :      00:01:33

D:\CATKINAS\Examples/result_curve/par1/data102.mat

Run the sample 103 now @ E1/eV: -0.98 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.074    1.048   -0.974    1.151    1.048    0.103    3.35e+04   1.99e+05   1.68e-01    TST     TST
(2):N2+2#<->2N#         0.011    1.971   -1.960    1.515    1.971   -0.456    6.29e+01   2.43e-02   2.59e+03    TST     TST
(3):N#+H#<->NH#+#       1.441    1.474   -0.033    1.441    1.474   -0.033    2.25e+02   1.28e+02   1.77e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.656    1.665   -0.009    1.656    1.665   -0.009    5.56e+00   4.76e+00   1.17e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.071    0.068    2.003    2.071    1.644    0.427    4.35e-03   6.86e+00   6.34e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   4.2652823557e-04
Q_N      =   3.0063161499e-02
Q_NH     =   1.8866206273e-01
Q_NH2    =   7.8072823796e-01
Q_v      =   1.2000957622e-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    :    3.6182341334617438e-02     3.6180315943050580e-02     2.0253915668574881e-06     9.9994402265049331e-01    (1):H2+2#<->2H#         1.151    0.103    2.339   3.35e+04   1.99e+05   1.68e-01 
2    :    2.2630771614954113e-05     2.1955641092668283e-05     6.7513052228582944e-07     9.7016758713433737e-01    (2):N2+2#<->2N#         1.515   -0.456    2.339   6.29e+01   2.43e-02   2.59e+03 
3    :    2.8888576551825171e-03     2.8875073941379455e-03     1.3502610445716589e-06     9.9953259689270280e-01    (3):N#+H#<->NH#+#       1.441   -0.033    2.339   2.25e+02   1.28e+02   1.77e+00 
4    :    4.4721508638013698e-04     4.4586482533556532e-04     1.3502610445716589e-06     9.9698073458232150e-01    (4):NH#+H#<->NH2#+#     1.656   -0.009    2.339   5.56e+00   4.76e+00   1.17e+00 
5    :    1.4490875688817662e-06     9.8826524310107453e-08     1.3502610445716589e-06     6.8199138845949817e-02    (5):NH2#+H#<->NH3+2#    2.071    0.427    2.339   4.35e-03   6.86e+00   6.34e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0253915668574881e-06	   -6.7513052228582944e-07	    1.3502610445716589e-06	
Eapp : 	                     2.339	                     2.339	                     2.339	

Elapsed time: 00:00:01.738. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-6.54e-06	-6.54e-06	-6.54e-06	-6.54e-06	-6.54e-06	
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
-1.40e-02	-1.40e-02	-1.40e-02	-1.40e-02	-1.40e-02	
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
-3.97e-04	-3.97e-04	-3.97e-04	-3.97e-04	-3.97e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-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: 00:00:00.049. 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	
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#+# 
   1.02	   1.02	   1.02	   1.02	   1.02		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.54e-06	-6.54e-06	-6.54e-06		(1):H2+2#<->2H#     
  -1.40e-02	-1.40e-02	-1.40e-02		(2):N2+2#<->2N#     
  -3.97e-04	-3.97e-04	-3.97e-04		(3):N#+H#<->NH#+#   
  -1.43e-03	-1.43e-03	-1.43e-03		(4):NH#+H#<->NH2#+# 
   1.02e+00	 1.02e+00	 1.02e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		(2):N2+2#<->2N#     
   1.02	   1.02	   1.02		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-8.53e-04	-8.53e-04	-8.53e-04	-8.53e-04	-8.53e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-6.01e-02	-6.01e-02	-6.01e-02	-6.01e-02	-6.01e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.77e-01	-3.77e-01	-3.77e-01	-3.77e-01	-3.77e-01	
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
-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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.40e-04	-2.40e-04	-2.40e-04	-2.40e-04	-2.40e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.38	  -0.38	  -0.38	  -0.38	  -0.38		Q_NH 
  -1.56	  -1.56	  -1.56	  -1.56	  -1.56		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.53e-04	-8.53e-04	-8.53e-04		Q_H  
  -6.01e-02	-6.01e-02	-6.01e-02		Q_N  
  -3.77e-01	-3.77e-01	-3.77e-01		Q_NH 
  -1.56e+00	-1.56e+00	-1.56e+00		Q_NH2
  -2.40e-04	-2.40e-04	-2.40e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_N  
  -0.38	  -0.38	  -0.38		Q_NH 
  -1.56	  -1.56	  -1.56		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
1.17e-01	1.17e-01	1.17e-01	1.17e-01	1.17e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.69e-01	4.69e-01	4.69e-01	4.69e-01	4.69e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.43e-02	7.43e-02	7.43e-02	7.43e-02	7.43e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.12	   0.12	   0.12	   0.12	   0.12		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.17e-01	 1.17e-01	 1.17e-01		P_H2 
   4.69e-01	 4.69e-01	 4.69e-01		P_N2 
   7.43e-02	 7.43e-02	 7.43e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.12	   0.12	   0.12		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-9.58e-01	-9.58e-01	-9.58e-01	-9.58e-01	-9.58e-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   	
  -9.58e-01	-9.58e-01	-9.58e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.96	  -0.96	  -0.96		E1

    
Progress : [====================================>>                                                              ]
Ratio    :   147/  401; Percent :  36.65%; Used Time :      00:04:17; Left Time :      00:07:34

D:\CATKINAS\Examples/result_curve/par1/data103.mat

Run the sample 104 now @ E1/eV: -0.97 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.076    1.047   -0.971    1.153    1.047    0.106    3.26e+04   2.04e+05   1.60e-01    TST     TST
(2):N2+2#<->2N#         0.027    1.967   -1.940    1.531    1.967   -0.436    4.80e+01   2.62e-02   1.83e+03    TST     TST
(3):N#+H#<->NH#+#       1.441    1.476   -0.035    1.441    1.476   -0.035    2.27e+02   1.25e+02   1.81e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.654    1.668   -0.014    1.654    1.668   -0.014    5.75e+00   4.55e+00   1.26e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.068    0.074    1.994    2.068    1.650    0.419    4.55e-03   6.20e+00   7.34e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.305. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.7556308298e-04
Q_N      =   2.8869771628e-02
Q_NH     =   1.8116531335e-01
Q_NH2    =   7.8935204005e-01
Q_v      =   1.3731188594e-04
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.6062735711484316e-02     4.6060346926431253e-02     2.3887850530632842e-06     9.9994814061700488e-01    (1):H2+2#<->2H#         1.153    0.106    2.330   3.26e+04   2.04e+05   1.60e-01 
2    :    2.2639297485660327e-05     2.1843035801305901e-05     7.9626168435442805e-07     9.6482833953399927e-01    (2):N2+2#<->2N#         1.531   -0.436    2.330   4.80e+01   2.62e-02   1.83e+03 
3    :    3.1139792275828816e-03     3.1123867042141726e-03     1.5925233687088561e-06     9.9948858895569925e-01    (3):N#+H#<->NH#+#       1.441   -0.035    2.330   2.27e+02   1.25e+02   1.81e+00 
4    :    4.9505966776865705e-04     4.9346714439994820e-04     1.5925233687088561e-06     9.9678316883318996e-01    (4):NH#+H#<->NH2#+#     1.654   -0.014    2.330   5.75e+00   4.55e+00   1.26e+00 
5    :    1.7094565662015651e-06     1.1693319749270913e-07     1.5925233687088561e-06     6.8403725373693602e-02    (5):NH2#+H#<->NH3+2#    2.068    0.419    2.330   4.55e-03   6.20e+00   7.34e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.3887850530632842e-06	   -7.9626168435442805e-07	    1.5925233687088561e-06	
Eapp : 	                     2.330	                     2.330	                     2.330	

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: 00:00:00.049. 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-06	-6.33e-06	-6.33e-06	-6.33e-06	-6.33e-06	
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
-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: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.35e-04	-4.35e-04	-4.35e-04	-4.35e-04	-4.35e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-1.57e-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: 00:00:00.050. 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	
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#+# 
   1.02	   1.02	   1.02	   1.02	   1.02		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.33e-06	-6.33e-06	-6.33e-06		(1):H2+2#<->2H#     
  -1.65e-02	-1.65e-02	-1.65e-02		(2):N2+2#<->2N#     
  -4.35e-04	-4.35e-04	-4.35e-04		(3):N#+H#<->NH#+#   
  -1.57e-03	-1.57e-03	-1.57e-03		(4):NH#+H#<->NH2#+# 
   1.02e+00	 1.02e+00	 1.02e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		(2):N2+2#<->2N#     
   1.02	   1.02	   1.02		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-9.51e-04	-9.51e-04	-9.51e-04	-9.51e-04	-9.51e-04	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.77e-02	-5.77e-02	-5.77e-02	-5.77e-02	-5.77e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.62e-01	-3.62e-01	-3.62e-01	-3.62e-01	-3.62e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.58e+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: 00:00:00.049. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.36	  -0.36	  -0.36	  -0.36	  -0.36		Q_NH 
  -1.58	  -1.58	  -1.58	  -1.58	  -1.58		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.51e-04	-9.51e-04	-9.51e-04		Q_H  
  -5.77e-02	-5.77e-02	-5.77e-02		Q_N  
  -3.62e-01	-3.62e-01	-3.62e-01		Q_NH 
  -1.58e+00	-1.58e+00	-1.58e+00		Q_NH2
  -2.75e-04	-2.75e-04	-2.75e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_N  
  -0.36	  -0.36	  -0.36		Q_NH 
  -1.58	  -1.58	  -1.58		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
1.22e-01	1.22e-01	1.22e-01	1.22e-01	1.22e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.059. 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-02	7.48e-02	7.48e-02	7.48e-02	7.48e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.12	   0.12	   0.12	   0.12	   0.12		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.22e-01	 1.22e-01	 1.22e-01		P_H2 
   4.70e-01	 4.70e-01	 4.70e-01		P_N2 
   7.48e-02	 7.48e-02	 7.48e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.12	   0.12	   0.12		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :    66/  401; Percent :  16.45%; Used Time :      00:02:16; Left Time :      00:11:44

D:\CATKINAS\Examples/result_curve/par1/data104.mat

Run the sample 105 now @ E1/eV: -0.96 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.077    1.045   -0.968    1.155    1.045    0.109    3.17e+04   2.09e+05   1.52e-01    TST     TST
(2):N2+2#<->2N#         0.042    1.962   -1.920    1.547    1.962   -0.416    3.67e+01   2.83e-02   1.30e+03    TST     TST
(3):N#+H#<->NH#+#       1.441    1.477   -0.036    1.441    1.477   -0.036    2.28e+02   1.23e+02   1.86e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.652    1.670   -0.018    1.652    1.670   -0.018    5.94e+00   4.36e+00   1.36e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.066    0.080    1.986    2.066    1.656    0.410    4.77e-03   5.61e+00   8.50e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   5.3027058952e-04
Q_N      =   2.7711713560e-02
Q_NH     =   1.7389016005e-01
Q_NH2    =   7.9771073652e-01
Q_v      =   1.5711928022e-04
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.8649056050579150e-02     5.8646239865773261e-02     2.8161848058907700e-06     9.9995198243594130e-01    (1):H2+2#<->2H#         1.155    0.109    2.321   3.17e+04   2.09e+05   1.52e-01 
2    :    2.2650863787503725e-05     2.1712135518873468e-05     9.3872826863025663e-07     9.5855662382517415e-01    (2):N2+2#<->2N#         1.547   -0.416    2.321   3.67e+01   2.83e-02   1.30e+03 
3    :    3.3554106030453750e-03     3.3535331465081148e-03     1.8774565372605133e-06     9.9944046891442839e-01    (3):N#+H#<->NH#+#       1.441   -0.036    2.321   2.28e+02   1.23e+02   1.86e+00 
4    :    5.4781912765324741e-04     5.4594167111598698e-04     1.8774565372605133e-06     9.9657285326033940e-01    (4):NH#+H#<->NH2#+#     1.652   -0.018    2.321   5.94e+00   4.36e+00   1.36e+00 
5    :    2.0158324080957843e-06     1.3837587083527078e-07     1.8774565372605133e-06     6.8644531301084097e-02    (5):NH2#+H#<->NH3+2#    2.066    0.410    2.321   4.77e-03   5.61e+00   8.50e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.8161848058907700e-06	   -9.3872826863025663e-07	    1.8774565372605133e-06	
Eapp : 	                     2.321	                     2.321	                     2.321	

Elapsed time: 00:00:01.555. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-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 ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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 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
-4.75e-04	-4.75e-04	-4.75e-04	-4.75e-04	-4.75e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-1.71e-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.02e+00	1.02e+00	1.02e+00	1.02e+00	1.02e+00	
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#+# 
   1.02	   1.02	   1.02	   1.02	   1.02		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.06e-06	-6.06e-06	-6.06e-06		(1):H2+2#<->2H#     
  -1.95e-02	-1.95e-02	-1.95e-02		(2):N2+2#<->2N#     
  -4.75e-04	-4.75e-04	-4.75e-04		(3):N#+H#<->NH#+#   
  -1.71e-03	-1.71e-03	-1.71e-03		(4):NH#+H#<->NH2#+# 
   1.02e+00	 1.02e+00	 1.02e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		(2):N2+2#<->2N#     
   1.02	   1.02	   1.02		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-5.54e-02	-5.54e-02	-5.54e-02	-5.54e-02	-5.54e-02	
Calculate the degree of rate control of intermediate of species (Q_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
-3.48e-01	-3.48e-01	-3.48e-01	-3.48e-01	-3.48e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.60e+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: 00:00:00.048. 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-04	-3.14e-04	-3.14e-04	-3.14e-04	-3.14e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_N  
  -0.35	  -0.35	  -0.35	  -0.35	  -0.35		Q_NH 
  -1.60	  -1.60	  -1.60	  -1.60	  -1.60		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.06e-03	-1.06e-03	-1.06e-03		Q_H  
  -5.54e-02	-5.54e-02	-5.54e-02		Q_N  
  -3.48e-01	-3.48e-01	-3.48e-01		Q_NH 
  -1.60e+00	-1.60e+00	-1.60e+00		Q_NH2
  -3.14e-04	-3.14e-04	-3.14e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_N  
  -0.35	  -0.35	  -0.35		Q_NH 
  -1.60	  -1.60	  -1.60		Q_NH2

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
1.26e-01	1.26e-01	1.26e-01	1.26e-01	1.26e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.71e-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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.53e-02	7.53e-02	7.53e-02	7.53e-02	7.53e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.13	   0.13	   0.13	   0.13	   0.13		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.26e-01	 1.26e-01	 1.26e-01		P_H2 
   4.71e-01	 4.71e-01	 4.71e-01		P_N2 
   7.53e-02	 7.53e-02	 7.53e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.13	   0.13	   0.13		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-9.54e-01	-9.54e-01	-9.54e-01	-9.54e-01	-9.54e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.95	  -0.95	  -0.95	  -0.95	  -0.95		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.54e-01	-9.54e-01	-9.54e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.95	  -0.95	  -0.95		E1

    
Progress : [========================================================================================>>          ]
Ratio    :   355/  401; Percent :  88.52%; Used Time :      00:09:36; Left Time :      00:01:16

D:\CATKINAS\Examples/result_curve/par1/data105.mat

Run the sample 106 now @ E1/eV: -0.95 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.079    1.044   -0.965    1.156    1.044    0.112    3.08e+04   2.14e+05   1.44e-01    TST     TST
(2):N2+2#<->2N#         0.058    1.958   -1.900    1.562    1.958   -0.396    2.80e+01   3.05e-02   9.19e+02    TST     TST
(3):N#+H#<->NH#+#       1.440    1.478   -0.037    1.440    1.478   -0.037    2.30e+02   1.20e+02   1.91e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.650    1.673   -0.022    1.650    1.673   -0.022    6.14e+00   4.17e+00   1.47e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.063    0.086    1.978    2.063    1.661    0.402    4.99e-03   5.07e+00   9.84e-04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.293. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   5.9137256521e-04
Q_N      =   2.6588911167e-02
Q_NH     =   1.6683612603e-01
Q_NH2    =   8.0580377557e-01
Q_v      =   1.7981466619e-04
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.4700049296458224e-02     7.4696730286430035e-02     3.3190100281760175e-06     9.9995556883751169e-01    (1):H2+2#<->2H#         1.156    0.112    2.313   3.08e+04   2.14e+05   1.44e-01 
2    :    2.2670189656942723e-05     2.1563852980884049e-05     1.1063366760586727e-06     9.5119861400366101e-01    (2):N2+2#<->2N#         1.562   -0.396    2.313   2.80e+01   3.05e-02   9.19e+02 
3    :    3.6146562174797199e-03     3.6124435441276023e-03     2.2126733521173453e-06     9.9938786063764040e-01    (3):N#+H#<->NH#+#       1.440   -0.037    2.313   2.30e+02   1.20e+02   1.91e+00 
4    :    6.0604684669060538e-04     6.0383417333848802e-04     2.2126733521173453e-06     9.9634900608063559e-01    (4):NH#+H#<->NH2#+#     1.650   -0.022    2.313   6.14e+00   4.17e+00   1.47e+00 
5    :    2.3764799805118932e-06     1.6380662839454806e-07     2.2126733521173453e-06     6.8928259332217967e-02    (5):NH2#+H#<->NH3+2#    2.063    0.402    2.313   4.99e-03   5.07e+00   9.84e-04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.3190100281760175e-06	   -1.1063366760586727e-06	    2.2126733521173453e-06	
Eapp : 	                     2.313	                     2.313	                     2.313	

Elapsed time: 00:00:01.564. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.051. 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 ((2):N2+2#<->2N#)
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
-2.31e-02	-2.31e-02	-2.31e-02	-2.31e-02	-2.31e-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
-5.18e-04	-5.18e-04	-5.18e-04	-5.18e-04	-5.18e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
-1.87e-03	-1.87e-03	-1.87e-03	-1.87e-03	-1.87e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.03e+00	1.03e+00	1.03e+00	1.03e+00	1.03e+00	
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#+# 
   1.03	   1.03	   1.03	   1.03	   1.03		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.74e-06	-5.74e-06	-5.74e-06		(1):H2+2#<->2H#     
  -2.31e-02	-2.31e-02	-2.31e-02		(2):N2+2#<->2N#     
  -5.18e-04	-5.18e-04	-5.18e-04		(3):N#+H#<->NH#+#   
  -1.87e-03	-1.87e-03	-1.87e-03		(4):NH#+H#<->NH2#+# 
   1.03e+00	 1.03e+00	 1.03e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		(2):N2+2#<->2N#     
   1.03	   1.03	   1.03		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.18e-03	-1.18e-03	-1.18e-03	-1.18e-03	-1.18e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.32e-02	-5.32e-02	-5.32e-02	-5.32e-02	-5.32e-02	
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
-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_NH2)
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
-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: 00:00:00.047. 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-04	-3.60e-04	-3.60e-04	-3.60e-04	-3.60e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.33	  -0.33	  -0.33	  -0.33	  -0.33		Q_NH 
  -1.61	  -1.61	  -1.61	  -1.61	  -1.61		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.18e-03	-1.18e-03	-1.18e-03		Q_H  
  -5.32e-02	-5.32e-02	-5.32e-02		Q_N  
  -3.34e-01	-3.34e-01	-3.34e-01		Q_NH 
  -1.61e+00	-1.61e+00	-1.61e+00		Q_NH2
  -3.60e-04	-3.60e-04	-3.60e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_N  
  -0.33	  -0.33	  -0.33		Q_NH 
  -1.61	  -1.61	  -1.61		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
1.29e-01	1.29e-01	1.29e-01	1.29e-01	1.29e-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
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_NH3)
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
7.59e-02	7.59e-02	7.59e-02	7.59e-02	7.59e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.13	   0.13	   0.13	   0.13	   0.13		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.29e-01	 1.29e-01	 1.29e-01		P_H2 
   4.73e-01	 4.73e-01	 4.73e-01		P_N2 
   7.59e-02	 7.59e-02	 7.59e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.13	   0.13	   0.13		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-9.52e-01	-9.52e-01	-9.52e-01	-9.52e-01	-9.52e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.95	  -0.95	  -0.95	  -0.95	  -0.95		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.52e-01	-9.52e-01	-9.52e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.95	  -0.95	  -0.95		E1

    
Progress : [=====>>                                                                                             ]
Ratio    :    23/  401; Percent :   5.73%; Used Time :      00:01:10; Left Time :      00:19:48

D:\CATKINAS\Examples/result_curve/par1/data106.mat

Run the sample 107 now @ E1/eV: -0.94 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.081    1.043   -0.962    1.158    1.043    0.115    3.00e+04   2.19e+05   1.37e-01    TST     TST
(2):N2+2#<->2N#         0.074    1.954   -1.880    1.578    1.954   -0.376    2.14e+01   3.29e-02   6.51e+02    TST     TST
(3):N#+H#<->NH#+#       1.440    1.479   -0.039    1.440    1.479   -0.039    2.31e+02   1.18e+02   1.96e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.648    1.675   -0.027    1.648    1.675   -0.027    6.35e+00   3.99e+00   1.59e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.060    0.091    1.969    2.060    1.667    0.393    5.22e-03   4.58e+00   1.14e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.298. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.5970709044e-04
Q_N      =   2.5501199107e-02
Q_NH     =   1.6000217396e-01
Q_NH2    =   8.1363107161e-01
Q_v      =   2.0584823089e-04
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.5199254048862855e-02     9.5195343183287831e-02     3.9108655750229345e-06     9.9995891915736002e-01    (1):H2+2#<->2H#         1.158    0.115    2.305   3.00e+04   2.19e+05   1.37e-01 
2    :    2.2702743036432096e-05     2.1399121178091117e-05     1.3036218583409782e-06     9.4257866301666726e-01    (2):N2+2#<->2N#         1.578   -0.376    2.305   2.14e+01   3.29e-02   6.51e+02 
3    :    3.8934764175499207e-03     3.8908691738332390e-03     2.6072437166819564e-06     9.9933035584730145e-01    (3):N#+H#<->NH#+#       1.440   -0.039    2.305   2.31e+02   1.18e+02   1.96e+00 
4    :    6.7038184286010393e-04     6.6777459914342193e-04     2.6072437166819564e-06     9.9611080797540930e-01    (4):NH#+H#<->NH2#+#     1.648   -0.027    2.305   6.35e+00   3.99e+00   1.59e+00 
5    :    2.8012676796788918e-06     1.9402396299693537e-07     2.6072437166819564e-06     6.9262914217171942e-02    (5):NH2#+H#<->NH3+2#    2.060    0.393    2.305   5.22e-03   4.58e+00   1.14e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.9108655750229345e-06	   -1.3036218583409782e-06	    2.6072437166819564e-06	
Eapp : 	                     2.305	                     2.305	                     2.305	

Elapsed time: 00:00:01.602. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-06	-5.36e-06	-5.36e-06	-5.36e-06	-5.36e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-2.72e-02	-2.72e-02	-2.72e-02	-2.72e-02	-2.72e-02	
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
-5.65e-04	-5.65e-04	-5.65e-04	-5.65e-04	-5.65e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-2.03e-03	-2.03e-03	-2.03e-03	-2.03e-03	-2.03e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.03e+00	1.03e+00	1.03e+00	1.03e+00	1.03e+00	
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#+# 
   1.03	   1.03	   1.03	   1.03	   1.03		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.36e-06	-5.36e-06	-5.36e-06		(1):H2+2#<->2H#     
  -2.72e-02	-2.72e-02	-2.72e-02		(2):N2+2#<->2N#     
  -5.65e-04	-5.65e-04	-5.65e-04		(3):N#+H#<->NH#+#   
  -2.03e-03	-2.03e-03	-2.03e-03		(4):NH#+H#<->NH2#+# 
   1.03e+00	 1.03e+00	 1.03e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		(2):N2+2#<->2N#     
   1.03	   1.03	   1.03		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.32e-03	-1.32e-03	-1.32e-03	-1.32e-03	-1.32e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.10e-02	-5.10e-02	-5.10e-02	-5.10e-02	-5.10e-02	
Calculate the degree of rate control of intermediate of species (Q_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
-3.20e-01	-3.20e-01	-3.20e-01	-3.20e-01	-3.20e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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: 00:00:00.055. 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-04	-4.12e-04	-4.12e-04	-4.12e-04	-4.12e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.32	  -0.32	  -0.32	  -0.32	  -0.32		Q_NH 
  -1.63	  -1.63	  -1.63	  -1.63	  -1.63		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.32e-03	-1.32e-03	-1.32e-03		Q_H  
  -5.10e-02	-5.10e-02	-5.10e-02		Q_N  
  -3.20e-01	-3.20e-01	-3.20e-01		Q_NH 
  -1.63e+00	-1.63e+00	-1.63e+00		Q_NH2
  -4.12e-04	-4.12e-04	-4.12e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_N  
  -0.32	  -0.32	  -0.32		Q_NH 
  -1.63	  -1.63	  -1.63		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
1.31e-01	1.31e-01	1.31e-01	1.31e-01	1.31e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.054. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.13	   0.13	   0.13	   0.13	   0.13		P_H2 
   0.47	   0.47	   0.47	   0.47	   0.47		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.31e-01	 1.31e-01	 1.31e-01		P_H2 
   4.74e-01	 4.74e-01	 4.74e-01		P_N2 
   7.66e-02	 7.66e-02	 7.66e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.13	   0.13	   0.13		P_H2 
   0.47	   0.47	   0.47		P_N2 
   0.08	   0.08	   0.08		P_NH3

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
-9.51e-01	-9.51e-01	-9.51e-01	-9.51e-01	-9.51e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.95	  -0.95	  -0.95	  -0.95	  -0.95		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.51e-01	-9.51e-01	-9.51e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.95	  -0.95	  -0.95		E1

    
Progress : [===================================>>                                                               ]
Ratio    :   141/  401; Percent :  35.16%; Used Time :      00:04:11; Left Time :      00:07:52

D:\CATKINAS\Examples/result_curve/par1/data107.mat

Run the sample 108 now @ E1/eV: -0.93 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.082    1.041   -0.959    1.159    1.041    0.118    2.91e+04   2.24e+05   1.30e-01    TST     TST
(2):N2+2#<->2N#         0.089    1.949   -1.860    1.593    1.949   -0.356    1.64e+01   3.55e-02   4.61e+02    TST     TST
(3):N#+H#<->NH#+#       1.439    1.480   -0.041    1.439    1.480   -0.041    2.33e+02   1.16e+02   2.01e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.646    1.678   -0.032    1.646    1.678   -0.032    6.57e+00   3.81e+00   1.72e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.058    0.097    1.960    2.058    1.673    0.385    5.46e-03   4.14e+00   1.32e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   7.3625410527e-04
Q_N      =   2.4448328368e-02
Q_NH     =   1.5338674084e-01
Q_NH2    =   8.2119292445e-01
Q_v      =   2.3575223179e-04
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    :    1.2142818244103611e-01     1.2142357441464408e-01     4.6080263920261545e-06     9.9996205142579431e-01    (1):H2+2#<->2H#         1.159    0.118    2.297   2.91e+04   2.24e+05   1.30e-01 
2    :    2.2754893425442388e-05     2.1218884628100339e-05     1.5360087973420514e-06     9.3249764924740841e-01    (2):N2+2#<->2N#         1.593   -0.356    2.297   1.64e+01   3.55e-02   4.61e+02 
3    :    4.1939496842795035e-03     4.1908776666848193e-03     3.0720175946841028e-06     9.9926751205285103e-01    (3):N#+H#<->NH#+#       1.439   -0.041    2.297   2.33e+02   1.16e+02   2.01e+00 
4    :    7.4156809810444781e-04     7.3849608050976362e-04     3.0720175946841028e-06     9.9585740324787886e-01    (4):NH#+H#<->NH2#+#     1.646   -0.032    2.297   6.57e+00   3.81e+00   1.72e+00 
5    :    3.3020306900917460e-06     2.3001309540764311e-07     3.0720175946841028e-06     6.9658073166258869e-02    (5):NH2#+H#<->NH3+2#    2.058    0.385    2.297   5.46e-03   4.14e+00   1.32e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.6080263920261545e-06	   -1.5360087973420514e-06	    3.0720175946841028e-06	
Eapp : 	                     2.297	                     2.297	                     2.297	

Elapsed time: 00:00:01.520. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-4.95e-06	-4.95e-06	-4.95e-06	-4.95e-06	-4.95e-06	
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
-3.22e-02	-3.22e-02	-3.22e-02	-3.22e-02	-3.22e-02	
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
-6.15e-04	-6.15e-04	-6.15e-04	-6.15e-04	-6.15e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-2.20e-03	-2.20e-03	-2.20e-03	-2.20e-03	-2.20e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.03e+00	1.03e+00	1.03e+00	1.03e+00	1.03e+00	
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#+# 
   1.03	   1.03	   1.03	   1.03	   1.03		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.95e-06	-4.95e-06	-4.95e-06		(1):H2+2#<->2H#     
  -3.22e-02	-3.22e-02	-3.22e-02		(2):N2+2#<->2N#     
  -6.15e-04	-6.15e-04	-6.15e-04		(3):N#+H#<->NH#+#   
  -2.20e-03	-2.20e-03	-2.20e-03		(4):NH#+H#<->NH2#+# 
   1.03e+00	 1.03e+00	 1.03e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		(2):N2+2#<->2N#     
   1.03	   1.03	   1.03		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.47e-03	-1.47e-03	-1.47e-03	-1.47e-03	-1.47e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
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
-3.07e-01	-3.07e-01	-3.07e-01	-3.07e-01	-3.07e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.72e-04	-4.72e-04	-4.72e-04	-4.72e-04	-4.72e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.31	  -0.31	  -0.31	  -0.31	  -0.31		Q_NH 
  -1.64	  -1.64	  -1.64	  -1.64	  -1.64		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.47e-03	-1.47e-03	-1.47e-03		Q_H  
  -4.89e-02	-4.89e-02	-4.89e-02		Q_N  
  -3.07e-01	-3.07e-01	-3.07e-01		Q_NH 
  -1.64e+00	-1.64e+00	-1.64e+00		Q_NH2
  -4.72e-04	-4.72e-04	-4.72e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_N  
  -0.31	  -0.31	  -0.31		Q_NH 
  -1.64	  -1.64	  -1.64		Q_NH2

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
1.30e-01	1.30e-01	1.30e-01	1.30e-01	1.30e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.055. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.13	   0.13	   0.13	   0.13	   0.13		P_H2 
   0.48	   0.48	   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.30e-01	 1.30e-01	 1.30e-01		P_H2 
   4.76e-01	 4.76e-01	 4.76e-01		P_N2 
   7.75e-02	 7.75e-02	 7.75e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.13	   0.13	   0.13		P_H2 
   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08		P_NH3

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
-9.52e-01	-9.52e-01	-9.52e-01	-9.52e-01	-9.52e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.95	  -0.95	  -0.95	  -0.95	  -0.95		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.52e-01	-9.52e-01	-9.52e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.95	  -0.95	  -0.95		E1

    
Progress : [==========================>>                                                                        ]
Ratio    :   105/  401; Percent :  26.18%; Used Time :      00:03:16; Left Time :      00:09:26

D:\CATKINAS\Examples/result_curve/par1/data108.mat

Run the sample 109 now @ E1/eV: -0.92 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.084    1.040   -0.956    1.161    1.040    0.121    2.83e+04   2.29e+05   1.23e-01    TST     TST
(2):N2+2#<->2N#         0.105    1.945   -1.840    1.609    1.945   -0.336    1.25e+01   3.83e-02   3.27e+02    TST     TST
(3):N#+H#<->NH#+#       1.439    1.481   -0.042    1.439    1.481   -0.042    2.35e+02   1.14e+02   2.06e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.645    1.681   -0.036    1.645    1.681   -0.036    6.79e+00   3.65e+00   1.86e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.055    0.103    1.952    2.055    1.679    0.376    5.72e-03   3.74e+00   1.53e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.305. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   8.2216815526e-04
Q_N      =   2.3429971794e-02
Q_NH     =   1.4698777292e-01
Q_NH2    =   8.2848992724e-01
Q_v      =   2.7015989247e-04
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.5506658403148960e-01     1.5506115397891843e-01     5.4300525711822204e-06     9.9996498244541143e-01    (1):H2+2#<->2H#         1.161    0.121    2.290   2.83e+04   2.29e+05   1.23e-01 
2    :    2.2834108186790993e-05     2.1024090663063585e-05     1.8100175237274069e-06     9.2073184952436815e-01    (2):N2+2#<->2N#         1.609   -0.336    2.290   1.25e+01   3.83e-02   3.27e+02 
3    :    4.5185516979878394e-03     4.5149316629403847e-03     3.6200350474548137e-06     9.9919885058545044e-01    (3):N#+H#<->NH#+#       1.439   -0.042    2.290   2.35e+02   1.14e+02   2.06e+00 
4    :    8.2047930667894140e-04     8.1685927163148658e-04     3.6200350474548137e-06     9.9558790207384062e-01    (4):NH#+H#<->NH2#+#     1.645   -0.036    2.290   6.79e+00   3.65e+00   1.86e+00 
5    :    3.8930349742138604e-06     2.7299992675904678e-07     3.6200350474548137e-06     7.0125218131176698e-02    (5):NH2#+H#<->NH3+2#    2.055    0.376    2.290   5.72e-03   3.74e+00   1.53e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.4300525711822204e-06	   -1.8100175237274069e-06	    3.6200350474548137e-06	
Eapp : 	                     2.290	                     2.290	                     2.290	

Elapsed time: 00:00:01.569. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.050. 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-06	-4.49e-06	-4.49e-06	-4.49e-06	-4.49e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-3.79e-02	-3.79e-02	-3.79e-02	-3.79e-02	-3.79e-02	
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
-6.69e-04	-6.69e-04	-6.69e-04	-6.69e-04	-6.69e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-03	-2.38e-03	-2.38e-03	-2.38e-03	-2.38e-03	
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
1.04e+00	1.04e+00	1.04e+00	1.04e+00	1.04e+00	
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#+# 
   1.04	   1.04	   1.04	   1.04	   1.04		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.49e-06	-4.49e-06	-4.49e-06		(1):H2+2#<->2H#     
  -3.79e-02	-3.79e-02	-3.79e-02		(2):N2+2#<->2N#     
  -6.69e-04	-6.69e-04	-6.69e-04		(3):N#+H#<->NH#+#   
  -2.38e-03	-2.38e-03	-2.38e-03		(4):NH#+H#<->NH2#+# 
   1.04e+00	 1.04e+00	 1.04e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		(2):N2+2#<->2N#     
   1.04	   1.04	   1.04		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.64e-03	-1.64e-03	-1.64e-03	-1.64e-03	-1.64e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.69e-02	-4.69e-02	-4.69e-02	-4.69e-02	-4.69e-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
-2.94e-01	-2.94e-01	-2.94e-01	-2.94e-01	-2.94e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.66e+00	-1.66e+00	-1.66e+00	-1.66e+00	-1.66e+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
-5.40e-04	-5.40e-04	-5.40e-04	-5.40e-04	-5.40e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_N  
  -0.29	  -0.29	  -0.29	  -0.29	  -0.29		Q_NH 
  -1.66	  -1.66	  -1.66	  -1.66	  -1.66		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.64e-03	-1.64e-03	-1.64e-03		Q_H  
  -4.69e-02	-4.69e-02	-4.69e-02		Q_N  
  -2.94e-01	-2.94e-01	-2.94e-01		Q_NH 
  -1.66e+00	-1.66e+00	-1.66e+00		Q_NH2
  -5.40e-04	-5.40e-04	-5.40e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_N  
  -0.29	  -0.29	  -0.29		Q_NH 
  -1.66	  -1.66	  -1.66		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
1.28e-01	1.28e-01	1.28e-01	1.28e-01	1.28e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.052. 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-02	7.85e-02	7.85e-02	7.85e-02	7.85e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.13	   0.13	   0.13	   0.13	   0.13		P_H2 
   0.48	   0.48	   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.28e-01	 1.28e-01	 1.28e-01		P_H2 
   4.79e-01	 4.79e-01	 4.79e-01		P_N2 
   7.85e-02	 7.85e-02	 7.85e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.13	   0.13	   0.13		P_H2 
   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-9.53e-01	-9.53e-01	-9.53e-01	-9.53e-01	-9.53e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.95	  -0.95	  -0.95	  -0.95	  -0.95		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.53e-01	-9.53e-01	-9.53e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.95	  -0.95	  -0.95		E1

    
Progress : [===============>>                                                                                   ]
Ratio    :    61/  401; Percent :  15.21%; Used Time :      00:02:07; Left Time :      00:12:07

D:\CATKINAS\Examples/result_curve/par1/data109.mat

Run the sample 110 now @ E1/eV: -0.91 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.085    1.038   -0.953    1.163    1.038    0.124    2.75e+04   2.35e+05   1.17e-01    TST     TST
(2):N2+2#<->2N#         0.120    1.940   -1.820    1.625    1.940   -0.316    9.56e+00   4.13e-02   2.31e+02    TST     TST
(3):N#+H#<->NH#+#       1.439    1.482   -0.043    1.439    1.482   -0.043    2.36e+02   1.12e+02   2.12e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.643    1.683   -0.041    1.643    1.683   -0.041    7.02e+00   3.49e+00   2.01e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.052    0.109    1.944    2.052    1.685    0.368    5.98e-03   3.38e+00   1.77e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   9.1882058602e-04
Q_N      =   2.2445729502e-02
Q_NH     =   1.4080275985e-01
Q_NH2    =   8.3552286031e-01
Q_v      =   3.0982975286e-04
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.9833132484880300e-01     1.9832492427177448e-01     6.4005770285137308e-06     9.9996772785623556e-01    (1):H2+2#<->2H#         1.163    0.124    2.283   2.75e+04   2.35e+05   1.17e-01 
2    :    2.2949206331277764e-05     2.0815680655106520e-05     2.1335256761712438e-06     9.0703270320667106e-01    (2):N2+2#<->2N#         1.625   -0.316    2.283   9.56e+00   4.13e-02   2.31e+02 
3    :    4.8702561339394141e-03     4.8659890825870711e-03     4.2670513523424875e-06     9.9912385483740651e-01    (3):N#+H#<->NH#+#       1.439   -0.043    2.283   2.36e+02   1.12e+02   2.12e+00 
4    :    9.0815073137028815e-04     9.0388368001794567e-04     4.2670513523424875e-06     9.9530138422516712e-01    (4):NH#+H#<->NH2#+#     1.643   -0.041    2.283   7.02e+00   3.49e+00   2.01e+00 
5    :    4.5915753865671805e-06     3.2452403422469324e-07     4.2670513523424875e-06     7.0678145713146734e-02    (5):NH2#+H#<->NH3+2#    2.052    0.368    2.283   5.98e-03   3.38e+00   1.77e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.4005770285137308e-06	   -2.1335256761712438e-06	    4.2670513523424875e-06	
Eapp : 	                     2.283	                     2.283	                     2.283	

Elapsed time: 00:00:01.550. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-4.00e-06	-4.00e-06	-4.00e-06	-4.00e-06	-4.00e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-4.47e-02	-4.47e-02	-4.47e-02	-4.47e-02	-4.47e-02	
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
-7.26e-04	-7.26e-04	-7.26e-04	-7.26e-04	-7.26e-04	
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
-2.56e-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: 00:00:00.053. 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	
  -0.00	  -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#+# 
   1.05	   1.05	   1.05	   1.05	   1.05		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.00e-06	-4.00e-06	-4.00e-06		(1):H2+2#<->2H#     
  -4.47e-02	-4.47e-02	-4.47e-02		(2):N2+2#<->2N#     
  -7.26e-04	-7.26e-04	-7.26e-04		(3):N#+H#<->NH#+#   
  -2.56e-03	-2.56e-03	-2.56e-03		(4):NH#+H#<->NH2#+# 
   1.05e+00	 1.05e+00	 1.05e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		(2):N2+2#<->2N#     
   1.05	   1.05	   1.05		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.84e-03	-1.84e-03	-1.84e-03	-1.84e-03	-1.84e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.49e-02	-4.49e-02	-4.49e-02	-4.49e-02	-4.49e-02	
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
-2.82e-01	-2.82e-01	-2.82e-01	-2.82e-01	-2.82e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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: 00:00:00.048. 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-04	-6.20e-04	-6.20e-04	-6.20e-04	-6.20e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_N  
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		Q_NH 
  -1.67	  -1.67	  -1.67	  -1.67	  -1.67		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.84e-03	-1.84e-03	-1.84e-03		Q_H  
  -4.49e-02	-4.49e-02	-4.49e-02		Q_N  
  -2.82e-01	-2.82e-01	-2.82e-01		Q_NH 
  -1.67e+00	-1.67e+00	-1.67e+00		Q_NH2
  -6.20e-04	-6.20e-04	-6.20e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_N  
  -0.28	  -0.28	  -0.28		Q_NH 
  -1.67	  -1.67	  -1.67		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
1.24e-01	1.24e-01	1.24e-01	1.24e-01	1.24e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.052. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.12	   0.12	   0.12	   0.12	   0.12		P_H2 
   0.48	   0.48	   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.24e-01	 1.24e-01	 1.24e-01		P_H2 
   4.81e-01	 4.81e-01	 4.81e-01		P_N2 
   7.97e-02	 7.97e-02	 7.97e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.12	   0.12	   0.12		P_H2 
   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-9.55e-01	-9.55e-01	-9.55e-01	-9.55e-01	-9.55e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.95	  -0.95	  -0.95	  -0.95	  -0.95		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.55e-01	-9.55e-01	-9.55e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.95	  -0.95	  -0.95		E1

    
Progress : [============================================================================================>>      ]
Ratio    :   371/  401; Percent :  92.51%; Used Time :      00:10:03; Left Time :      00:00:49

D:\CATKINAS\Examples/result_curve/par1/data110.mat

Run the sample 111 now @ E1/eV: -0.9 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.087    1.037   -0.950    1.164    1.037    0.127    2.68e+04   2.41e+05   1.11e-01    TST     TST
(2):N2+2#<->2N#         0.136    1.936   -1.800    1.640    1.936   -0.296    7.31e+00   4.46e-02   1.64e+02    TST     TST
(3):N#+H#<->NH#+#       1.438    1.483   -0.045    1.438    1.483   -0.045    2.38e+02   1.09e+02   2.17e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.641    1.686   -0.045    1.641    1.686   -0.045    7.26e+00   3.34e+00   2.17e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.050    0.115    1.935    2.050    1.691    0.359    6.26e-03   3.06e+00   2.05e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.324. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0278542732e-03
Q_N      =   2.1495134085e-02
Q_NH     =   1.3482876760e-01
Q_NH2    =   8.4229256673e-01
Q_v      =   3.5567731499e-04
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5417100544526638e-01     2.5416345712230703e-01     7.5483229593242368e-06     9.9997030218711969e-01    (1):H2+2#<->2H#         1.164    0.127    2.276   2.68e+04   2.41e+05   1.11e-01 
2    :    2.3110688702330469e-05     2.0594581049222391e-05     2.5161076531080789e-06     8.9112796743031042e-01    (2):N2+2#<->2N#         1.640   -0.296    2.276   7.31e+00   4.46e-02   1.64e+02 
3    :    5.2526635823805018e-03     5.2476313670742850e-03     5.0322153062161578e-06     9.9904196885498320e-01    (3):N#+H#<->NH#+#       1.438   -0.045    2.276   2.38e+02   1.09e+02   2.17e+00 
4    :    1.0058204121870832e-03     1.0007881968808671e-03     5.0322153062161578e-06     9.9499690477023228e-01    (4):NH#+H#<->NH2#+#     1.641   -0.045    2.276   7.26e+00   3.34e+00   2.17e+00 
5    :    5.4187538468285068e-06     3.8653854061234946e-07     5.0322153062161578e-06     7.1333474732125562e-02    (5):NH2#+H#<->NH3+2#    2.050    0.359    2.276   6.26e-03   3.06e+00   2.05e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.5483229593242368e-06	   -2.5161076531080789e-06	    5.0322153062161578e-06	
Eapp : 	                     2.276	                     2.276	                     2.276	

Elapsed time: 00:00:01.582. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-3.49e-06	-3.49e-06	-3.49e-06	-3.49e-06	-3.49e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-5.27e-02	-5.27e-02	-5.27e-02	-5.27e-02	-5.27e-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
-7.86e-04	-7.86e-04	-7.86e-04	-7.86e-04	-7.86e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-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: 00:00:00.055. 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#     
  -0.05	  -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#+# 
   1.06	   1.06	   1.06	   1.06	   1.06		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.49e-06	-3.49e-06	-3.49e-06		(1):H2+2#<->2H#     
  -5.27e-02	-5.27e-02	-5.27e-02		(2):N2+2#<->2N#     
  -7.86e-04	-7.86e-04	-7.86e-04		(3):N#+H#<->NH#+#   
  -2.75e-03	-2.75e-03	-2.75e-03		(4):NH#+H#<->NH2#+# 
   1.06e+00	 1.06e+00	 1.06e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		(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: 00:00:00.061. 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-03	-2.06e-03	-2.06e-03	-2.06e-03	-2.06e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-02	-4.30e-02	-4.30e-02	-4.30e-02	-4.30e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.70e-01	-2.70e-01	-2.70e-01	-2.70e-01	-2.70e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+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
-7.11e-04	-7.11e-04	-7.11e-04	-7.11e-04	-7.11e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_N  
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		Q_NH 
  -1.68	  -1.68	  -1.68	  -1.68	  -1.68		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.06e-03	-2.06e-03	-2.06e-03		Q_H  
  -4.30e-02	-4.30e-02	-4.30e-02		Q_N  
  -2.70e-01	-2.70e-01	-2.70e-01		Q_NH 
  -1.68e+00	-1.68e+00	-1.68e+00		Q_NH2
  -7.11e-04	-7.11e-04	-7.11e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_N  
  -0.27	  -0.27	  -0.27		Q_NH 
  -1.68	  -1.68	  -1.68		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
1.17e-01	1.17e-01	1.17e-01	1.17e-01	1.17e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.11e-02	8.11e-02	8.11e-02	8.11e-02	8.11e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.12	   0.12	   0.12	   0.12	   0.12		P_H2 
   0.48	   0.48	   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.17e-01	 1.17e-01	 1.17e-01		P_H2 
   4.84e-01	 4.84e-01	 4.84e-01		P_N2 
   8.11e-02	 8.11e-02	 8.11e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.12	   0.12	   0.12		P_H2 
   0.48	   0.48	   0.48		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-9.58e-01	-9.58e-01	-9.58e-01	-9.58e-01	-9.58e-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   	
  -9.58e-01	-9.58e-01	-9.58e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.96	  -0.96	  -0.96		E1

    
Progress : [===========================================================================================>>       ]
Ratio    :   367/  401; Percent :  91.52%; Used Time :      00:09:56; Left Time :      00:00:56

D:\CATKINAS\Examples/result_curve/par1/data111.mat

Run the sample 112 now @ E1/eV: -0.89 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.089    1.036   -0.947    1.166    1.036    0.130    2.61e+04   2.46e+05   1.06e-01    TST     TST
(2):N2+2#<->2N#         0.152    1.932   -1.780    1.656    1.932   -0.276    5.58e+00   4.81e-02   1.16e+02    TST     TST
(3):N#+H#<->NH#+#       1.438    1.484   -0.047    1.438    1.484   -0.047    2.39e+02   1.07e+02   2.23e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.639    1.688   -0.050    1.639    1.688   -0.050    7.50e+00   3.20e+00   2.35e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.047    0.121    1.927    2.047    1.697    0.351    6.55e-03   2.76e+00   2.37e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   1.1512550562e-03
Q_N      =   2.0577655500e-02
Q_NH     =   1.2906246943e-01
Q_NH2    =   8.4879980351e-01
Q_v      =   4.0881650719e-04
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.2654205489944088e-01     3.2653314647029630e-01     8.9084291445765677e-06     9.9997271889176009e-01    (1):H2+2#<->2H#         1.166    0.130    2.270   2.61e+04   2.46e+05   1.06e-01 
2    :    2.3331170389526365e-05     2.0361694008000842e-05     2.9694763815255228e-06     8.7272492841342608e-01    (2):N2+2#<->2N#         1.656   -0.276    2.270   5.58e+00   4.81e-02   1.16e+02 
3    :    5.6701669573455517e-03     5.6642280045825014e-03     5.9389527630510457e-06     9.9895259649182688e-01    (3):N#+H#<->NH#+#       1.438   -0.047    2.270   2.39e+02   1.07e+02   2.23e+00 
4    :    1.1149827208761498e-03     1.1090437681130988e-03     5.9389527630510457e-06     9.9467350242128938e-01    (4):NH#+H#<->NH2#+#     1.639   -0.050    2.270   7.50e+00   3.20e+00   2.35e+00 
5    :    6.4005010672830637e-06     4.6154830423201851e-07     5.9389527630510457e-06     7.2111276817260220e-02    (5):NH2#+H#<->NH3+2#    2.047    0.351    2.270   6.55e-03   2.76e+00   2.37e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.9084291445765677e-06	   -2.9694763815255228e-06	    5.9389527630510457e-06	
Eapp : 	                     2.270	                     2.270	                     2.270	

Elapsed time: 00:00:01.632. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.95e-06	-2.95e-06	-2.95e-06	-2.95e-06	-2.95e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-6.21e-02	-6.21e-02	-6.21e-02	-6.21e-02	-6.21e-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
-8.49e-04	-8.49e-04	-8.49e-04	-8.49e-04	-8.49e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
-2.94e-03	-2.94e-03	-2.94e-03	-2.94e-03	-2.94e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.07e+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#     
  -0.06	  -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#+# 
   1.07	   1.07	   1.07	   1.07	   1.07		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.95e-06	-2.95e-06	-2.95e-06		(1):H2+2#<->2H#     
  -6.21e-02	-6.21e-02	-6.21e-02		(2):N2+2#<->2N#     
  -8.49e-04	-8.49e-04	-8.49e-04		(3):N#+H#<->NH#+#   
  -2.94e-03	-2.94e-03	-2.94e-03		(4):NH#+H#<->NH2#+# 
   1.07e+00	 1.07e+00	 1.07e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		(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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.30e-03	-2.30e-03	-2.30e-03	-2.30e-03	-2.30e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.12e-02	-4.12e-02	-4.12e-02	-4.12e-02	-4.12e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.58e-01	-2.58e-01	-2.58e-01	-2.58e-01	-2.58e-01	
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
-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: 00:00:00.050. 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-04	-8.18e-04	-8.18e-04	-8.18e-04	-8.18e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_N  
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		Q_NH 
  -1.70	  -1.70	  -1.70	  -1.70	  -1.70		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.30e-03	-2.30e-03	-2.30e-03		Q_H  
  -4.12e-02	-4.12e-02	-4.12e-02		Q_N  
  -2.58e-01	-2.58e-01	-2.58e-01		Q_NH 
  -1.70e+00	-1.70e+00	-1.70e+00		Q_NH2
  -8.18e-04	-8.18e-04	-8.18e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_N  
  -0.26	  -0.26	  -0.26		Q_NH 
  -1.70	  -1.70	  -1.70		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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 pressure of species (P_N2)
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
4.88e-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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.28e-02	8.28e-02	8.28e-02	8.28e-02	8.28e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.11	   0.11	   0.11	   0.11	   0.11		P_H2 
   0.49	   0.49	   0.49	   0.49	   0.49		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.08e-01	 1.08e-01	 1.08e-01		P_H2 
   4.88e-01	 4.88e-01	 4.88e-01		P_N2 
   8.28e-02	 8.28e-02	 8.28e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.11	   0.11	   0.11		P_H2 
   0.49	   0.49	   0.49		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-9.63e-01	-9.63e-01	-9.63e-01	-9.63e-01	-9.63e-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   	
  -9.63e-01	-9.63e-01	-9.63e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.96	  -0.96	  -0.96		E1

    
Progress : [=============>>                                                                                     ]
Ratio    :    55/  401; Percent :  13.71%; Used Time :      00:02:00; Left Time :      00:12:55

D:\CATKINAS\Examples/result_curve/par1/data112.mat

Run the sample 113 now @ E1/eV: -0.88 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.090    1.034   -0.944    1.168    1.034    0.133    2.53e+04   2.52e+05   1.00e-01    TST     TST
(2):N2+2#<->2N#         0.167    1.927   -1.760    1.671    1.927   -0.256    4.27e+00   5.19e-02   8.23e+01    TST     TST
(3):N#+H#<->NH#+#       1.438    1.486   -0.048    1.438    1.486   -0.048    2.41e+02   1.05e+02   2.29e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.637    1.691   -0.054    1.637    1.691   -0.054    7.76e+00   3.06e+00   2.54e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.045    0.127    1.918    2.045    1.703    0.342    6.85e-03   2.50e+00   2.75e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   1.2914455180e-03
Q_N      =   1.9692705513e-02
Q_NH     =   1.2350017413e-01
Q_NH2    =   8.5504506040e-01
Q_v      =   4.7061443653e-04
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.2080546057612916e-01     4.2079493638610738e-01     1.0524190021790471e-05     9.9997499036726523e-01    (1):H2+2#<->2H#         1.168    0.133    2.265   2.53e+04   2.52e+05   1.00e-01 
2    :    2.3625950729831106e-05     2.0117887389234283e-05     3.5080633405968236e-06     8.5151652178096704e-01    (2):N2+2#<->2N#         1.671   -0.256    2.265   4.27e+00   5.19e-02   8.23e+01 
3    :    6.1281643174999042e-03     6.1211481908187105e-03     7.0161266811936471e-06     9.9885510141084854e-01    (3):N#+H#<->NH#+#       1.438   -0.048    2.265   2.41e+02   1.05e+02   2.29e+00 
4    :    1.2374582545104837e-03     1.2304421278292901e-03     7.0161266811936471e-06     9.9433021141875277e-01    (4):NH#+H#<->NH2#+#     1.637   -0.054    2.265   7.76e+00   3.06e+00   2.54e+00 
5    :    7.5689300075329224e-06     5.5280332633927589e-07     7.0161266811936471e-06     7.3035861844290062e-02    (5):NH2#+H#<->NH3+2#    2.045    0.342    2.265   6.85e-03   2.50e+00   2.75e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0524190021790471e-05	   -3.5080633405968236e-06	    7.0161266811936471e-06	
Eapp : 	                     2.265	                     2.265	                     2.265	

Elapsed time: 00:00:01.526. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-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 ((2):N2+2#<->2N#)
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
-7.31e-02	-7.31e-02	-7.31e-02	-7.31e-02	-7.31e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
-9.15e-04	-9.15e-04	-9.15e-04	-9.15e-04	-9.15e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-3.13e-03	-3.13e-03	-3.13e-03	-3.13e-03	-3.13e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
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#     
  -0.07	  -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#+# 
   1.08	   1.08	   1.08	   1.08	   1.08		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.39e-06	-2.39e-06	-2.39e-06		(1):H2+2#<->2H#     
  -7.31e-02	-7.31e-02	-7.31e-02		(2):N2+2#<->2N#     
  -9.15e-04	-9.15e-04	-9.15e-04		(3):N#+H#<->NH#+#   
  -3.13e-03	-3.13e-03	-3.13e-03		(4):NH#+H#<->NH2#+# 
   1.08e+00	 1.08e+00	 1.08e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		(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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.58e-03	-2.58e-03	-2.58e-03	-2.58e-03	-2.58e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.47e-01	-2.47e-01	-2.47e-01	-2.47e-01	-2.47e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-1.71e+00	-1.71e+00	-1.71e+00	-1.71e+00	-1.71e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-9.41e-04	-9.41e-04	-9.41e-04	-9.41e-04	-9.41e-04	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_N  
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		Q_NH 
  -1.71	  -1.71	  -1.71	  -1.71	  -1.71		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.58e-03	-2.58e-03	-2.58e-03		Q_H  
  -3.94e-02	-3.94e-02	-3.94e-02		Q_N  
  -2.47e-01	-2.47e-01	-2.47e-01		Q_NH 
  -1.71e+00	-1.71e+00	-1.71e+00		Q_NH2
  -9.41e-04	-9.41e-04	-9.41e-04		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_N  
  -0.25	  -0.25	  -0.25		Q_NH 
  -1.71	  -1.71	  -1.71		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
9.54e-02	9.54e-02	9.54e-02	9.54e-02	9.54e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
4.92e-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: 00:00:00.053. 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-02	8.49e-02	8.49e-02	8.49e-02	8.49e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.10	   0.10	   0.10	   0.10	   0.10		P_H2 
   0.49	   0.49	   0.49	   0.49	   0.49		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.54e-02	 9.54e-02	 9.54e-02		P_H2 
   4.92e-01	 4.92e-01	 4.92e-01		P_N2 
   8.49e-02	 8.49e-02	 8.49e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.10	   0.10	   0.10		P_H2 
   0.49	   0.49	   0.49		P_N2 
   0.08	   0.08	   0.08		P_NH3

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
-9.70e-01	-9.70e-01	-9.70e-01	-9.70e-01	-9.70e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.97	  -0.97	  -0.97	  -0.97	  -0.97		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.70e-01	-9.70e-01	-9.70e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.97	  -0.97	  -0.97		E1

    
Progress : [===========================================================>>                                       ]
Ratio    :   239/  401; Percent :  59.60%; Used Time :      00:06:38; Left Time :      00:04:35

D:\CATKINAS\Examples/result_curve/par1/data113.mat

Run the sample 114 now @ E1/eV: -0.87 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.092    1.033   -0.941    1.169    1.033    0.136    2.46e+04   2.58e+05   9.53e-02    TST     TST
(2):N2+2#<->2N#         0.183    1.923   -1.740    1.687    1.923   -0.236    3.26e+00   5.60e-02   5.83e+01    TST     TST
(3):N#+H#<->NH#+#       1.437    1.487   -0.050    1.437    1.487   -0.050    2.43e+02   1.03e+02   2.35e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.635    1.693   -0.059    1.635    1.693   -0.059    8.02e+00   2.93e+00   2.74e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.042    0.132    1.910    2.042    1.708    0.334    7.17e-03   2.26e+00   3.18e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   1.4514087443e-03
Q_N      =   1.8839641571e-02
Q_NH     =   1.1813785079e-01
Q_NH2    =   8.6102833468e-01
Q_v      =   5.4276421143e-04
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.4430444951250367e-01     5.4429200015548318e-01     1.2449357020577548e-05     9.9997712795287319e-01    (1):H2+2#<->2H#         1.169    0.136    2.260   2.46e+04   2.58e+05   9.53e-02 
2    :    2.4013769344069790e-05     1.9863983670543938e-05     4.1497856735258496e-06     8.2719140780992628e-01    (2):N2+2#<->2N#         1.687   -0.236    2.260   3.26e+00   5.60e-02   5.83e+01 
3    :    6.6333332921749534e-03     6.6250337208279015e-03     8.2995713470516991e-06     9.9874880833187707e-01    (3):N#+H#<->NH#+#       1.437   -0.050    2.260   2.43e+02   1.03e+02   2.35e+00 
4    :    1.3754853853698915e-03     1.3671858140228397e-03     8.2995713470516991e-06     9.9396607813116111e-01    (4):NH#+H#<->NH2#+#     1.635   -0.059    2.260   8.02e+00   2.93e+00   2.74e+00 
5    :    8.9641439108662162e-06     6.6457256381451732e-07     8.2995713470516991e-06     7.4136757555725005e-02    (5):NH2#+H#<->NH3+2#    2.042    0.334    2.260   7.17e-03   2.26e+00   3.18e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2449357020577548e-05	   -4.1497856735258496e-06	    8.2995713470516991e-06	
Eapp : 	                     2.260	                     2.260	                     2.260	

Elapsed time: 00:00:01.557. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.81e-06	-1.81e-06	-1.81e-06	-1.81e-06	-1.81e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-8.59e-02	-8.59e-02	-8.59e-02	-8.59e-02	-8.59e-02	
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
-9.82e-04	-9.82e-04	-9.82e-04	-9.82e-04	-9.82e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-03	-3.31e-03	-3.31e-03	-3.31e-03	-3.31e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.09e+00	1.09e+00	1.09e+00	1.09e+00	1.09e+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#+# 
   1.09	   1.09	   1.09	   1.09	   1.09		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.81e-06	-1.81e-06	-1.81e-06		(1):H2+2#<->2H#     
  -8.59e-02	-8.59e-02	-8.59e-02		(2):N2+2#<->2N#     
  -9.82e-04	-9.82e-04	-9.82e-04		(3):N#+H#<->NH#+#   
  -3.31e-03	-3.31e-03	-3.31e-03		(4):NH#+H#<->NH2#+# 
   1.09e+00	 1.09e+00	 1.09e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.09	  -0.09	  -0.09		(2):N2+2#<->2N#     
   1.09	   1.09	   1.09		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.90e-03	-2.90e-03	-2.90e-03	-2.90e-03	-2.90e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.77e-02	-3.77e-02	-3.77e-02	-3.77e-02	-3.77e-02	
Calculate the degree of rate control of intermediate of species (Q_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
-2.36e-01	-2.36e-01	-2.36e-01	-2.36e-01	-2.36e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-1.72e+00	-1.72e+00	-1.72e+00	-1.72e+00	-1.72e+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
-1.09e-03	-1.09e-03	-1.09e-03	-1.09e-03	-1.09e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_N  
  -0.24	  -0.24	  -0.24	  -0.24	  -0.24		Q_NH 
  -1.72	  -1.72	  -1.72	  -1.72	  -1.72		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.90e-03	-2.90e-03	-2.90e-03		Q_H  
  -3.77e-02	-3.77e-02	-3.77e-02		Q_N  
  -2.36e-01	-2.36e-01	-2.36e-01		Q_NH 
  -1.72e+00	-1.72e+00	-1.72e+00		Q_NH2
  -1.09e-03	-1.09e-03	-1.09e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_N  
  -0.24	  -0.24	  -0.24		Q_NH 
  -1.72	  -1.72	  -1.72		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.91e-02	7.91e-02	7.91e-02	7.91e-02	7.91e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.048. 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-02	8.73e-02	8.73e-02	8.73e-02	8.73e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.08	   0.08	   0.08	   0.08	   0.08		P_H2 
   0.50	   0.50	   0.50	   0.50	   0.50		P_N2 
   0.09	   0.09	   0.09	   0.09	   0.09		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.91e-02	 7.91e-02	 7.91e-02		P_H2 
   4.97e-01	 4.97e-01	 4.97e-01		P_N2 
   8.73e-02	 8.73e-02	 8.73e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.08	   0.08	   0.08		P_H2 
   0.50	   0.50	   0.50		P_N2 
   0.09	   0.09	   0.09		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-9.79e-01	-9.79e-01	-9.79e-01	-9.79e-01	-9.79e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.79e-01	-9.79e-01	-9.79e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.98	  -0.98	  -0.98		E1

    
Progress : [=========================================================>>                                         ]
Ratio    :   232/  401; Percent :  57.85%; Used Time :      00:06:28; Left Time :      00:04:48

D:\CATKINAS\Examples/result_curve/par1/data114.mat

Run the sample 115 now @ E1/eV: -0.86 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.093    1.031   -0.938    1.171    1.031    0.139    2.40e+04   2.65e+05   9.05e-02    TST     TST
(2):N2+2#<->2N#         0.198    1.918   -1.720    1.703    1.918   -0.216    2.49e+00   6.04e-02   4.13e+01    TST     TST
(3):N#+H#<->NH#+#       1.437    1.488   -0.051    1.437    1.488   -0.051    2.44e+02   1.01e+02   2.41e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.633    1.696   -0.063    1.633    1.696   -0.063    8.29e+00   2.80e+00   2.96e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.039    0.138    1.901    2.039    1.714    0.325    7.51e-03   2.04e+00   3.68e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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      =   1.6348523787e-03
Q_N      =   1.8017769933e-02
Q_NH     =   1.1297114905e-01
Q_NH2    =   8.6674884621e-01
Q_v      =   6.2738242861e-04
Elapsed time: 00:00:00.077. 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    :    7.0721714524251544e-01     7.0720239404100693e-01     1.4751201508521322e-05     9.9997914190626214e-01    (1):H2+2#<->2H#         1.171    0.139    2.256   2.40e+04   2.65e+05   9.05e-02 
2    :    2.4517814467852898e-05     1.9600747298345789e-05     4.9170671695071073e-06     7.9944920555809595e-01    (2):N2+2#<->2N#         1.703   -0.216    2.256   2.49e+00   6.04e-02   4.13e+01 
3    :    7.1939853713626906e-03     7.1841512370236765e-03     9.8341343390142146e-06     9.9863300606946448e-01    (3):N#+H#<->NH#+#       1.437   -0.051    2.256   2.44e+02   1.01e+02   2.41e+00 
4    :    1.5318405107896205e-03     1.5220063764506064e-03     9.8341343390142146e-06     9.9358018392270808e-01    (4):NH#+H#<->NH2#+#     1.633   -0.063    2.256   8.29e+00   2.80e+00   2.96e+00 
5    :    1.0636670382904954e-05     8.0253604389073903e-07     9.8341343390142146e-06     7.5449930758459807e-02    (5):NH2#+H#<->NH3+2#    2.039    0.325    2.256   7.51e-03   2.04e+00   3.68e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4751201508521322e-05	   -4.9170671695071073e-06	    9.8341343390142146e-06	
Eapp : 	                     2.256	                     2.256	                     2.256	

Elapsed time: 00:00:01.898. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.22e-06	-1.22e-06	-1.22e-06	-1.22e-06	-1.22e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-1.01e-01	-1.01e-01	-1.01e-01	-1.01e-01	-1.01e-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
-1.05e-03	-1.05e-03	-1.05e-03	-1.05e-03	-1.05e-03	
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
-3.48e-03	-3.48e-03	-3.48e-03	-3.48e-03	-3.48e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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#     
  -0.10	  -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#+# 
   1.11	   1.11	   1.11	   1.11	   1.11		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.22e-06	-1.22e-06	-1.22e-06		(1):H2+2#<->2H#     
  -1.01e-01	-1.01e-01	-1.01e-01		(2):N2+2#<->2N#     
  -1.05e-03	-1.05e-03	-1.05e-03		(3):N#+H#<->NH#+#   
  -3.48e-03	-3.48e-03	-3.48e-03		(4):NH#+H#<->NH2#+# 
   1.11e+00	 1.11e+00	 1.11e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		(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: 00:00:00.051. 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-03	-3.27e-03	-3.27e-03	-3.27e-03	-3.27e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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: 00:00:00.048. 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_NH2)
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
-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: 00:00:00.051. 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-03	-1.25e-03	-1.25e-03	-1.25e-03	-1.25e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_N  
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_NH 
  -1.73	  -1.73	  -1.73	  -1.73	  -1.73		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.27e-03	-3.27e-03	-3.27e-03		Q_H  
  -3.60e-02	-3.60e-02	-3.60e-02		Q_N  
  -2.26e-01	-2.26e-01	-2.26e-01		Q_NH 
  -1.73e+00	-1.73e+00	-1.73e+00		Q_NH2
  -1.25e-03	-1.25e-03	-1.25e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_N  
  -0.23	  -0.23	  -0.23		Q_NH 
  -1.73	  -1.73	  -1.73		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
5.87e-02	5.87e-02	5.87e-02	5.87e-02	5.87e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.02e-02	9.02e-02	9.02e-02	9.02e-02	9.02e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.06	   0.06	   0.06	   0.06	   0.06		P_H2 
   0.50	   0.50	   0.50	   0.50	   0.50		P_N2 
   0.09	   0.09	   0.09	   0.09	   0.09		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.87e-02	 5.87e-02	 5.87e-02		P_H2 
   5.03e-01	 5.03e-01	 5.03e-01		P_N2 
   9.02e-02	 9.02e-02	 9.02e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.06	   0.06	   0.06		P_H2 
   0.50	   0.50	   0.50		P_N2 
   0.09	   0.09	   0.09		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-9.89e-01	-9.89e-01	-9.89e-01	-9.89e-01	-9.89e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.89e-01	-9.89e-01	-9.89e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.99	  -0.99	  -0.99		E1

    
Progress : [===========================================>>                                                       ]
Ratio    :   175/  401; Percent :  43.64%; Used Time :      00:05:02; Left Time :      00:06:38

D:\CATKINAS\Examples/result_curve/par1/data115.mat

Run the sample 116 now @ E1/eV: -0.85 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.095    1.030   -0.935    1.172    1.030    0.142    2.33e+04   2.71e+05   8.60e-02    TST     TST
(2):N2+2#<->2N#         0.214    1.914   -1.700    1.718    1.914   -0.196    1.90e+00   6.51e-02   2.92e+01    TST     TST
(3):N#+H#<->NH#+#       1.436    1.489   -0.052    1.436    1.489   -0.052    2.46e+02   9.94e+01   2.47e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.631    1.698   -0.068    1.631    1.698   -0.068    8.58e+00   2.68e+00   3.20e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.037    0.144    1.893    2.037    1.720    0.317    7.86e-03   1.84e+00   4.26e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   1.8464268226e-03
Q_N      =   1.7226347883e-02
Q_NH     =   1.0799541367e-01
Q_NH2    =   8.7220467123e-01
Q_v      =   7.2714039526e-04
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.2383247351474485e-01     9.2381495890299103e-01     1.7514611753780529e-05     9.9998104135516352e-01    (1):H2+2#<->2H#         1.172    0.142    2.253   2.33e+04   2.71e+05   8.60e-02 
2    :    2.5167073683790756e-05     1.9328869765863917e-05     5.8382039179268429e-06     7.6802213911397144e-01    (2):N2+2#<->2N#         1.718   -0.196    2.253   1.90e+00   6.51e-02   2.92e+01 
3    :    7.8205231406097888e-03     7.8088467327739356e-03     1.1676407835853686e-05     9.9850695309943893e-01    (3):N#+H#<->NH#+#       1.436   -0.052    2.253   2.46e+02   9.94e+01   2.47e+00 
4    :    1.7099962398572140e-03     1.6983198320213604e-03     1.1676407835853686e-05     9.9317167630916625e-01    (4):NH#+H#<->NH2#+#     1.631   -0.068    2.253   8.58e+00   2.68e+00   3.20e+00 
5    :    1.2650760624519919e-05     9.7435278866623418e-07     1.1676407835853686e-05     7.7019304813793335e-02    (5):NH2#+H#<->NH3+2#    2.037    0.317    2.253   7.86e-03   1.84e+00   4.26e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.7514611753780529e-05	   -5.8382039179268429e-06	    1.1676407835853686e-05	
Eapp : 	                     2.253	                     2.253	                     2.253	

Elapsed time: 00:00:01.474. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.18e-01	-1.18e-01	-1.18e-01	-1.18e-01	-1.18e-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
-1.12e-03	-1.12e-03	-1.12e-03	-1.12e-03	-1.12e-03	
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
-3.63e-03	-3.63e-03	-3.63e-03	-3.63e-03	-3.63e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.12e+00	1.12e+00	1.12e+00	1.12e+00	1.12e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(1):H2+2#<->2H#     
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.12	   1.12	   1.12	   1.12	   1.12		(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#     
  -1.18e-01	-1.18e-01	-1.18e-01		(2):N2+2#<->2N#     
  -1.12e-03	-1.12e-03	-1.12e-03		(3):N#+H#<->NH#+#   
  -3.63e-03	-3.63e-03	-3.63e-03		(4):NH#+H#<->NH2#+# 
   1.12e+00	 1.12e+00	 1.12e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		(2):N2+2#<->2N#     
   1.12	   1.12	   1.12		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.69e-03	-3.69e-03	-3.69e-03	-3.69e-03	-3.69e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.45e-02	-3.45e-02	-3.45e-02	-3.45e-02	-3.45e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.16e-01	-2.16e-01	-2.16e-01	-2.16e-01	-2.16e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.74e+00	-1.74e+00	-1.74e+00	-1.74e+00	-1.74e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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-03	-1.45e-03	-1.45e-03	-1.45e-03	-1.45e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		Q_NH 
  -1.74	  -1.74	  -1.74	  -1.74	  -1.74		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.69e-03	-3.69e-03	-3.69e-03		Q_H  
  -3.45e-02	-3.45e-02	-3.45e-02		Q_N  
  -2.16e-01	-2.16e-01	-2.16e-01		Q_NH 
  -1.74e+00	-1.74e+00	-1.74e+00		Q_NH2
  -1.45e-03	-1.45e-03	-1.45e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_N  
  -0.22	  -0.22	  -0.22		Q_NH 
  -1.74	  -1.74	  -1.74		Q_NH2

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
3.34e-02	3.34e-02	3.34e-02	3.34e-02	3.34e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
5.10e-01	5.10e-01	5.10e-01	5.10e-01	5.10e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
9.37e-02	9.37e-02	9.37e-02	9.37e-02	9.37e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		P_H2 
   0.51	   0.51	   0.51	   0.51	   0.51		P_N2 
   0.09	   0.09	   0.09	   0.09	   0.09		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.34e-02	 3.34e-02	 3.34e-02		P_H2 
   5.10e-01	 5.10e-01	 5.10e-01		P_N2 
   9.37e-02	 9.37e-02	 9.37e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		P_H2 
   0.51	   0.51	   0.51		P_N2 
   0.09	   0.09	   0.09		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	-1.00e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e+00	-1.00e+00	-1.00e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		E1

    
Progress : [========================>>                                                                          ]
Ratio    :    98/  401; Percent :  24.43%; Used Time :      00:03:05; Left Time :      00:09:43

D:\CATKINAS\Examples/result_curve/par1/data116.mat

Run the sample 117 now @ E1/eV: -0.84 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.097    1.029   -0.932    1.174    1.029    0.145    2.27e+04   2.77e+05   8.16e-02    TST     TST
(2):N2+2#<->2N#         0.230    1.910   -1.680    1.734    1.910   -0.176    1.45e+00   7.03e-02   2.07e+01    TST     TST
(3):N#+H#<->NH#+#       1.436    1.490   -0.054    1.436    1.490   -0.054    2.48e+02   9.76e+01   2.54e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.629    1.701   -0.072    1.629    1.701   -0.072    8.87e+00   2.56e+00   3.46e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.034    0.150    1.884    2.034    1.726    0.308    8.22e-03   1.67e+00   4.94e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   2.0920159838e-03
Q_N      =   1.6464584785e-02
Q_NH     =   1.0320569214e-01
Q_NH2    =   8.7739226560e-01
Q_v      =   8.4544149011e-04
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2144856722794271e+00     1.2144648246893046e+00     2.0847590122482251e-05     9.9998283422308032e-01    (1):H2+2#<->2H#         1.174    0.145    2.250   2.27e+04   2.77e+05   8.16e-02 
2    :    2.5998148221533294e-05     1.9048951514039209e-05     6.9491967074940840e-06     7.3270416614755951e-01    (2):N2+2#<->2N#         1.734   -0.176    2.250   1.45e+00   7.03e-02   2.07e+01 
3    :    8.5260287873957143e-03     8.5121303939807262e-03     1.3898393414988168e-05     9.9836988664223902e-01    (3):N#+H#<->NH#+#       1.436   -0.054    2.250   2.48e+02   9.76e+01   2.54e+00 
4    :    1.9143294186498817e-03     1.9004310252348933e-03     1.3898393414988168e-05     9.9273981098572350e-01    (4):NH#+H#<->NH2#+#     1.629   -0.072    2.250   8.87e+00   2.56e+00   3.46e+00 
5    :    1.5088885868190458e-05     1.1904924532022898e-06     1.3898393414988168e-05     7.8898631986608042e-02    (5):NH2#+H#<->NH3+2#    2.034    0.308    2.250   8.22e-03   1.67e+00   4.94e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0847590122482251e-05	   -6.9491967074940840e-06	    1.3898393414988168e-05	
Eapp : 	                     2.250	                     2.250	                     2.250	

Elapsed time: 00:00:01.483. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-4.74e-08	-4.74e-08	-4.74e-08	-4.74e-08	-4.74e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-1.38e-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: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.18e-03	-1.18e-03	-1.18e-03	-1.18e-03	-1.18e-03	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
-3.76e-03	-3.76e-03	-3.76e-03	-3.76e-03	-3.76e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.14e+00	1.14e+00	1.14e+00	1.14e+00	1.14e+00	
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#+# 
   1.14	   1.14	   1.14	   1.14	   1.14		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.74e-08	-4.74e-08	-4.74e-08		(1):H2+2#<->2H#     
  -1.38e-01	-1.38e-01	-1.38e-01		(2):N2+2#<->2N#     
  -1.18e-03	-1.18e-03	-1.18e-03		(3):N#+H#<->NH#+#   
  -3.76e-03	-3.76e-03	-3.76e-03		(4):NH#+H#<->NH2#+# 
   1.14e+00	 1.14e+00	 1.14e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		(2):N2+2#<->2N#     
   1.14	   1.14	   1.14		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-3.29e-02	-3.29e-02	-3.29e-02	-3.29e-02	-3.29e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.06e-01	-2.06e-01	-2.06e-01	-2.06e-01	-2.06e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.69e-03	-1.69e-03	-1.69e-03	-1.69e-03	-1.69e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		Q_NH 
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.18e-03	-4.18e-03	-4.18e-03		Q_H  
  -3.29e-02	-3.29e-02	-3.29e-02		Q_N  
  -2.06e-01	-2.06e-01	-2.06e-01		Q_NH 
  -1.75e+00	-1.75e+00	-1.75e+00		Q_NH2
  -1.69e-03	-1.69e-03	-1.69e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_N  
  -0.21	  -0.21	  -0.21		Q_NH 
  -1.75	  -1.75	  -1.75		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
2.76e-03	2.76e-03	2.76e-03	2.76e-03	2.76e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
5.17e-01	5.17e-01	5.17e-01	5.17e-01	5.17e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
9.79e-02	9.79e-02	9.79e-02	9.79e-02	9.79e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		P_H2 
   0.52	   0.52	   0.52	   0.52	   0.52		P_N2 
   0.10	   0.10	   0.10	   0.10	   0.10		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.76e-03	 2.76e-03	 2.76e-03		P_H2 
   5.17e-01	 5.17e-01	 5.17e-01		P_N2 
   9.79e-02	 9.79e-02	 9.79e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.52	   0.52	   0.52		P_N2 
   0.10	   0.10	   0.10		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.02e+00	-1.02e+00	-1.02e+00	-1.02e+00	-1.02e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.02	  -1.02	  -1.02	  -1.02	  -1.02		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.02e+00	-1.02e+00	-1.02e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.02	  -1.02	  -1.02		E1

    
Progress : [========================>>                                                                          ]
Ratio    :    97/  401; Percent :  24.18%; Used Time :      00:03:04; Left Time :      00:09:51

D:\CATKINAS\Examples/result_curve/par1/data117.mat

Run the sample 118 now @ E1/eV: -0.83 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.098    1.027   -0.929    1.176    1.027    0.148    2.20e+04   2.84e+05   7.75e-02    TST     TST
(2):N2+2#<->2N#         0.245    1.905   -1.660    1.749    1.905   -0.156    1.11e+00   7.58e-02   1.47e+01    TST     TST
(3):N#+H#<->NH#+#       1.436    1.491   -0.056    1.436    1.491   -0.056    2.49e+02   9.57e+01   2.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.627    1.704   -0.076    1.627    1.704   -0.076    9.17e+00   2.45e+00   3.74e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.031    0.156    1.875    2.031    1.732    0.300    8.60e-03   1.51e+00   5.71e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.279. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.3791245727e-03
Q_N      =   1.5731641737e-02
Q_NH     =   9.8596733679e-02
Q_NH2    =   8.8230583858e-01
Q_v      =   9.8666142729e-04
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.6085337707558414e+00     1.6085088821225995e+00     2.4888633241865987e-05     9.9998452713042496e-01    (1):H2+2#<->2H#         1.176    0.148    2.248   2.20e+04   2.84e+05   7.75e-02 
2    :    2.7057690587779872e-05     1.8761479507157879e-05     8.2962110806219956e-06     6.9338805713267959e-01    (2):N2+2#<->2N#         1.749   -0.156    2.248   1.11e+00   7.58e-02   1.47e+01 
3    :    9.3270169372297197e-03     9.3104245150684752e-03     1.6592422161243991e-05     9.9822103655724981e-01    (3):N#+H#<->NH#+#       1.436   -0.056    2.248   2.49e+02   9.57e+01   2.60e+00 
4    :    2.1503938852907240e-03     2.1338014631294799e-03     1.6592422161243991e-05     9.9228400793234173e-01    (4):NH#+H#<->NH2#+#     1.627   -0.076    2.248   9.17e+00   2.45e+00   3.74e+00 
5    :    1.8057887924675575e-05     1.4654657634315836e-06     1.6592422161243991e-05     8.1153774436104886e-02    (5):NH2#+H#<->NH3+2#    2.031    0.300    2.248   8.60e-03   1.51e+00   5.71e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.4888633241865987e-05	   -8.2962110806219956e-06	    1.6592422161243991e-05	
Eapp : 	                     2.248	                     2.248	                     2.248	

Elapsed time: 00:00:01.592. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
5.24e-07	5.24e-07	5.24e-07	5.24e-07	5.24e-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
-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: 00:00:00.098. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.24e-03	-1.24e-03	-1.24e-03	-1.24e-03	-1.24e-03	
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
-3.85e-03	-3.85e-03	-3.85e-03	-3.85e-03	-3.85e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.17e+00	1.17e+00	1.17e+00	1.17e+00	1.17e+00	
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#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.17	   1.17	   1.17	   1.17	   1.17		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.24e-07	 5.24e-07	 5.24e-07		(1):H2+2#<->2H#     
  -1.61e-01	-1.61e-01	-1.61e-01		(2):N2+2#<->2N#     
  -1.24e-03	-1.24e-03	-1.24e-03		(3):N#+H#<->NH#+#   
  -3.85e-03	-3.85e-03	-3.85e-03		(4):NH#+H#<->NH2#+# 
   1.17e+00	 1.17e+00	 1.17e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.16	  -0.16	  -0.16		(2):N2+2#<->2N#     
   1.17	   1.17	   1.17		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.76e-03	-4.76e-03	-4.76e-03	-4.76e-03	-4.76e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
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
-1.97e-01	-1.97e-01	-1.97e-01	-1.97e-01	-1.97e-01	
Calculate the degree of rate control of intermediate of species (Q_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
-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: 00:00:00.051. 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-03	-1.97e-03	-1.97e-03	-1.97e-03	-1.97e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.20	  -0.20	  -0.20	  -0.20	  -0.20		Q_NH 
  -1.76	  -1.76	  -1.76	  -1.76	  -1.76		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.76e-03	-4.76e-03	-4.76e-03		Q_H  
  -3.15e-02	-3.15e-02	-3.15e-02		Q_N  
  -1.97e-01	-1.97e-01	-1.97e-01		Q_NH 
  -1.76e+00	-1.76e+00	-1.76e+00		Q_NH2
  -1.97e-03	-1.97e-03	-1.97e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_N  
  -0.20	  -0.20	  -0.20		Q_NH 
  -1.76	  -1.76	  -1.76		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-3.39e-02	-3.39e-02	-3.39e-02	-3.39e-02	-3.39e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
5.26e-01	5.26e-01	5.26e-01	5.26e-01	5.26e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
1.03e-01	1.03e-01	1.03e-01	1.03e-01	1.03e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		P_H2 
   0.53	   0.53	   0.53	   0.53	   0.53		P_N2 
   0.10	   0.10	   0.10	   0.10	   0.10		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.39e-02	-3.39e-02	-3.39e-02		P_H2 
   5.26e-01	 5.26e-01	 5.26e-01		P_N2 
   1.03e-01	 1.03e-01	 1.03e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		P_H2 
   0.53	   0.53	   0.53		P_N2 
   0.10	   0.10	   0.10		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :    54/  401; Percent :  13.46%; Used Time :      00:01:57; Left Time :      00:12:49

D:\CATKINAS\Examples/result_curve/par1/data118.mat

Run the sample 119 now @ E1/eV: -0.82 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.100    1.026   -0.926    1.177    1.026    0.151    2.14e+04   2.91e+05   7.36e-02    TST     TST
(2):N2+2#<->2N#         0.261    1.901   -1.640    1.765    1.901   -0.136    8.50e-01   8.18e-02   1.04e+01    TST     TST
(3):N#+H#<->NH#+#       1.435    1.492   -0.057    1.435    1.492   -0.057    2.51e+02   9.39e+01   2.67e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.625    1.706   -0.081    1.625    1.706   -0.081    9.48e+00   2.35e+00   4.04e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.029    0.162    1.867    2.029    1.738    0.291    9.00e-03   1.36e+00   6.62e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   2.7173923069e-03
Q_N      =   1.5026629522e-02
Q_NH     =   9.4162977937e-02
Q_NH2    =   8.8693652659e-01
Q_v      =   1.1564736411e-03
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.1489878567660226e+00     2.1489580401552164e+00     2.9816610806309828e-05     9.9998612527720321e-01    (1):H2+2#<->2H#         1.177    0.151    2.247   2.14e+04   2.91e+05   7.36e-02 
2    :    2.8405669358663105e-05     1.8466799089893162e-05     9.9388702687699428e-06     6.5010962624125579e-01    (2):N2+2#<->2N#         1.765   -0.136    2.247   8.50e-01   8.18e-02   1.04e+01 
3    :    1.0244387036421198e-02     1.0224509295883658e-02     1.9877740537539886e-05     9.9805964569018435e-01    (3):N#+H#<->NH#+#       1.435   -0.057    2.247   2.51e+02   9.39e+01   2.67e+00 
4    :    2.4252756922576476e-03     2.4053979517201078e-03     1.9877740537539886e-05     9.9180392538423701e-01    (4):NH#+H#<->NH2#+#     1.625   -0.081    2.247   9.48e+00   2.35e+00   4.04e+00 
5    :    2.1697402419167073e-05     1.8196618816271883e-06     1.9877740537539886e-05     8.3865425292556375e-02    (5):NH2#+H#<->NH3+2#    2.029    0.291    2.247   9.00e-03   1.36e+00   6.62e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.9816610806309828e-05	   -9.9388702687699428e-06	    1.9877740537539886e-05	
Eapp : 	                     2.247	                     2.247	                     2.247	

Elapsed time: 00:00:01.558. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.07e-06	1.07e-06	1.07e-06	1.07e-06	1.07e-06	
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
-1.87e-01	-1.87e-01	-1.87e-01	-1.87e-01	-1.87e-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
-1.29e-03	-1.29e-03	-1.29e-03	-1.29e-03	-1.29e-03	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
-3.90e-03	-3.90e-03	-3.90e-03	-3.90e-03	-3.90e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
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   	
   1.07e-06	 1.07e-06	 1.07e-06		(1):H2+2#<->2H#     
  -1.87e-01	-1.87e-01	-1.87e-01		(2):N2+2#<->2N#     
  -1.29e-03	-1.29e-03	-1.29e-03		(3):N#+H#<->NH#+#   
  -3.90e-03	-3.90e-03	-3.90e-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: 00:00:00.052. 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-03	-5.43e-03	-5.43e-03	-5.43e-03	-5.43e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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: 00:00:00.049. 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-01	-1.88e-01	-1.88e-01	-1.88e-01	-1.88e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.77e+00	-1.77e+00	-1.77e+00	-1.77e+00	-1.77e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.31e-03	-2.31e-03	-2.31e-03	-2.31e-03	-2.31e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		Q_NH 
  -1.77	  -1.77	  -1.77	  -1.77	  -1.77		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.43e-03	-5.43e-03	-5.43e-03		Q_H  
  -3.01e-02	-3.01e-02	-3.01e-02		Q_N  
  -1.88e-01	-1.88e-01	-1.88e-01		Q_NH 
  -1.77e+00	-1.77e+00	-1.77e+00		Q_NH2
  -2.31e-03	-2.31e-03	-2.31e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_N  
  -0.19	  -0.19	  -0.19		Q_NH 
  -1.77	  -1.77	  -1.77		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-7.71e-02	-7.71e-02	-7.71e-02	-7.71e-02	-7.71e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
5.35e-01	5.35e-01	5.35e-01	5.35e-01	5.35e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
1.09e-01	1.09e-01	1.09e-01	1.09e-01	1.09e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		P_H2 
   0.54	   0.54	   0.54	   0.54	   0.54		P_N2 
   0.11	   0.11	   0.11	   0.11	   0.11		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.71e-02	-7.71e-02	-7.71e-02		P_H2 
   5.35e-01	 5.35e-01	 5.35e-01		P_N2 
   1.09e-01	 1.09e-01	 1.09e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		P_H2 
   0.54	   0.54	   0.54		P_N2 
   0.11	   0.11	   0.11		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.06e+00	-1.06e+00	-1.06e+00	-1.06e+00	-1.06e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.06	  -1.06	  -1.06	  -1.06	  -1.06		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.06e+00	-1.06e+00	-1.06e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.06	  -1.06	  -1.06		E1

    
Progress : [==========================================================================================>>        ]
Ratio    :   363/  401; Percent :  90.52%; Used Time :      00:09:49; Left Time :      00:01:02

D:\CATKINAS\Examples/result_curve/par1/data119.mat

Run the sample 120 now @ E1/eV: -0.81 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.102    1.025   -0.923    1.179    1.025    0.154    2.08e+04   2.98e+05   6.99e-02    TST     TST
(2):N2+2#<->2N#         0.276    1.896   -1.620    1.781    1.896   -0.116    6.49e-01   8.82e-02   7.36e+00    TST     TST
(3):N#+H#<->NH#+#       1.435    1.493   -0.059    1.435    1.493   -0.059    2.53e+02   9.21e+01   2.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.623    1.709   -0.086    1.623    1.709   -0.086    9.80e+00   2.24e+00   4.37e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.026    0.168    1.859    2.026    1.744    0.283    9.42e-03   1.23e+00   7.66e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   3.1192715829e-03
Q_N      =   1.4348604607e-02
Q_NH     =   8.9898531758e-02
Q_NH2    =   8.9127130373e-01
Q_v      =   1.3622883259e-03
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.8998074124382276e+00     2.8997715485524371e+00     3.5863885790348364e-05     9.9998763232149956e-01    (1):H2+2#<->2H#         1.179    0.154    2.247   2.08e+04   2.98e+05   6.99e-02 
2    :    3.0119707148995364e-05     1.8165078552212576e-05     1.1954628596782788e-05     6.0309612116592137e-01    (2):N2+2#<->2N#         1.781   -0.116    2.247   6.49e-01   8.82e-02   7.36e+00 
3    :    1.1304606146822998e-02     1.1280696889629434e-02     2.3909257193565576e-05     9.9788499865603142e-01    (3):N#+H#<->NH#+#       1.435   -0.059    2.247   2.53e+02   9.21e+01   2.74e+00 
4    :    2.7480501680221614e-03     2.7241409108285956e-03     2.3909257193565576e-05     9.9129955578257378e-01    (4):NH#+H#<->NH2#+#     1.623   -0.086    2.247   9.80e+00   2.24e+00   4.37e+00 
5    :    2.6191370137821757e-05     2.2821129442561818e-06     2.3909257193565576e-05     8.7132247463476031e-02    (5):NH2#+H#<->NH3+2#    2.026    0.283    2.247   9.42e-03   1.23e+00   7.66e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.5863885790348364e-05	   -1.1954628596782788e-05	    2.3909257193565576e-05	
Eapp : 	                     2.247	                     2.247	                     2.247	

Elapsed time: 00:00:01.496. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-06	1.58e-06	1.58e-06	1.58e-06	1.58e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-2.16e-01	-2.16e-01	-2.16e-01	-2.16e-01	-2.16e-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
-1.33e-03	-1.33e-03	-1.33e-03	-1.33e-03	-1.33e-03	
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
-3.90e-03	-3.90e-03	-3.90e-03	-3.90e-03	-3.90e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
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#     
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -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   	
   1.58e-06	 1.58e-06	 1.58e-06		(1):H2+2#<->2H#     
  -2.16e-01	-2.16e-01	-2.16e-01		(2):N2+2#<->2N#     
  -1.33e-03	-1.33e-03	-1.33e-03		(3):N#+H#<->NH#+#   
  -3.90e-03	-3.90e-03	-3.90e-03		(4):NH#+H#<->NH2#+# 
   1.22e+00	 1.22e+00	 1.22e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.22	  -0.22	  -0.22		(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: 00:00:00.051. 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: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.87e-02	-2.87e-02	-2.87e-02	-2.87e-02	-2.87e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.80e-01	-1.80e-01	-1.80e-01	-1.80e-01	-1.80e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.78e+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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.72e-03	-2.72e-03	-2.72e-03	-2.72e-03	-2.72e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.18	  -0.18	  -0.18	  -0.18	  -0.18		Q_NH 
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		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  
  -2.87e-02	-2.87e-02	-2.87e-02		Q_N  
  -1.80e-01	-1.80e-01	-1.80e-01		Q_NH 
  -1.78e+00	-1.78e+00	-1.78e+00		Q_NH2
  -2.72e-03	-2.72e-03	-2.72e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_N  
  -0.18	  -0.18	  -0.18		Q_NH 
  -1.78	  -1.78	  -1.78		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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 pressure of species (P_N2)
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
5.45e-01	5.45e-01	5.45e-01	5.45e-01	5.45e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
1.17e-01	1.17e-01	1.17e-01	1.17e-01	1.17e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		P_H2 
   0.55	   0.55	   0.55	   0.55	   0.55		P_N2 
   0.12	   0.12	   0.12	   0.12	   0.12		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.27e-01	-1.27e-01	-1.27e-01		P_H2 
   5.45e-01	 5.45e-01	 5.45e-01		P_N2 
   1.17e-01	 1.17e-01	 1.17e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		P_H2 
   0.55	   0.55	   0.55		P_N2 
   0.12	   0.12	   0.12		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.08e+00	-1.08e+00	-1.08e+00	-1.08e+00	-1.08e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.08	  -1.08	  -1.08	  -1.08	  -1.08		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.08e+00	-1.08e+00	-1.08e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.08	  -1.08	  -1.08		E1

    
Progress : [==========>>                                                                                        ]
Ratio    :    44/  401; Percent :  10.97%; Used Time :      00:01:42; Left Time :      00:14:04

D:\CATKINAS\Examples/result_curve/par1/data120.mat

Run the sample 121 now @ E1/eV: -0.8 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.103    1.023   -0.920    1.181    1.023    0.157    2.03e+04   3.05e+05   6.64e-02    TST     TST
(2):N2+2#<->2N#         0.292    1.892   -1.600    1.796    1.892   -0.096    4.96e-01   9.52e-02   5.21e+00    TST     TST
(3):N#+H#<->NH#+#       1.434    1.494   -0.060    1.434    1.494   -0.060    2.54e+02   9.04e+01   2.81e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.621    1.711   -0.090    1.621    1.711   -0.090    1.01e+01   2.15e+00   4.72e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.023    0.173    1.850    2.023    1.749    0.274    9.86e-03   1.11e+00   8.87e-03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   3.6009091078e-03
Q_N      =   1.3696562977e-02
Q_NH     =   8.5797132888e-02
Q_NH2    =   8.9529155503e-01
Q_v      =   1.6138399947e-03
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.9574973733129539e+00     3.9574540398259739e+00     4.3333486979926660e-05     9.9998905028029272e-01    (1):H2+2#<->2H#         1.181    0.157    2.248   2.03e+04   3.05e+05   6.64e-02 
2    :    3.2300760507793546e-05     1.7856264847817996e-05     1.4444495659975552e-05     5.5281252103985679e-01    (2):N2+2#<->2N#         1.796   -0.096    2.248   4.96e-01   9.52e-02   5.21e+00 
3    :    1.2541135465268626e-02     1.2512246473948675e-02     2.8888991319951103e-05     9.9769646126541278e-01    (3):N#+H#<->NH#+#       1.434   -0.060    2.248   2.54e+02   9.04e+01   2.81e+00 
4    :    3.1303585578951717e-03     3.1014695665752203e-03     2.8888991319951103e-05     9.9077134750359852e-01    (4):NH#+H#<->NH2#+#     1.621   -0.090    2.248   1.01e+01   2.15e+00   4.72e+00 
5    :    3.1783666627614929e-05     2.8946753076638264e-06     2.8888991319951103e-05     9.1074303716387958e-02    (5):NH2#+H#<->NH3+2#    2.023    0.274    2.248   9.86e-03   1.11e+00   8.87e-03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.3333486979926660e-05	   -1.4444495659975552e-05	    2.8888991319951103e-05	
Eapp : 	                     2.248	                     2.248	                     2.248	

Elapsed time: 00:00:01.578. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.03e-06	2.03e-06	2.03e-06	2.03e-06	2.03e-06	
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
-2.49e-01	-2.49e-01	-2.49e-01	-2.49e-01	-2.49e-01	
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
-1.35e-03	-1.35e-03	-1.35e-03	-1.35e-03	-1.35e-03	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
-3.83e-03	-3.83e-03	-3.83e-03	-3.83e-03	-3.83e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.25e+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		(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#+# 
   1.25	   1.25	   1.25	   1.25	   1.25		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.03e-06	 2.03e-06	 2.03e-06		(1):H2+2#<->2H#     
  -2.49e-01	-2.49e-01	-2.49e-01		(2):N2+2#<->2N#     
  -1.35e-03	-1.35e-03	-1.35e-03		(3):N#+H#<->NH#+#   
  -3.83e-03	-3.83e-03	-3.83e-03		(4):NH#+H#<->NH2#+# 
   1.25e+00	 1.25e+00	 1.25e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		(2):N2+2#<->2N#     
   1.25	   1.25	   1.25		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.20e-03	-7.20e-03	-7.20e-03	-7.20e-03	-7.20e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.74e-02	-2.74e-02	-2.74e-02	-2.74e-02	-2.74e-02	
Calculate the degree of rate control of intermediate of species (Q_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
-1.72e-01	-1.72e-01	-1.72e-01	-1.72e-01	-1.72e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.041. 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	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.035. 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-03	-3.23e-03	-3.23e-03	-3.23e-03	-3.23e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		Q_NH 
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.20e-03	-7.20e-03	-7.20e-03		Q_H  
  -2.74e-02	-2.74e-02	-2.74e-02		Q_N  
  -1.72e-01	-1.72e-01	-1.72e-01		Q_NH 
  -1.79e+00	-1.79e+00	-1.79e+00		Q_NH2
  -3.23e-03	-3.23e-03	-3.23e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_N  
  -0.17	  -0.17	  -0.17		Q_NH 
  -1.79	  -1.79	  -1.79		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.037. 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 pressure of species (P_N2)
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
5.56e-01	5.56e-01	5.56e-01	5.56e-01	5.56e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
1.26e-01	1.26e-01	1.26e-01	1.26e-01	1.26e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.18	  -0.18	  -0.18	  -0.18	  -0.18		P_H2 
   0.56	   0.56	   0.56	   0.56	   0.56		P_N2 
   0.13	   0.13	   0.13	   0.13	   0.13		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-01	-1.85e-01	-1.85e-01		P_H2 
   5.56e-01	 5.56e-01	 5.56e-01		P_N2 
   1.26e-01	 1.26e-01	 1.26e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.18	  -0.18	  -0.18		P_H2 
   0.56	   0.56	   0.56		P_N2 
   0.13	   0.13	   0.13		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.041. 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	
  -1.11	  -1.11	  -1.11	  -1.11	  -1.11		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.11e+00	-1.11e+00	-1.11e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.11	  -1.11	  -1.11		E1

    
Progress : [================================================================================================>>  ]
Ratio    :   385/  401; Percent :  96.00%; Used Time :      00:10:23; Left Time :      00:00:26

D:\CATKINAS\Examples/result_curve/par1/data121.mat

Run the sample 122 now @ E1/eV: -0.79 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.105    1.022   -0.917    1.182    1.022    0.160    1.97e+04   3.13e+05   6.30e-02    TST     TST
(2):N2+2#<->2N#         0.308    1.888   -1.580    1.812    1.888   -0.076    3.79e-01   1.03e-01   3.69e+00    TST     TST
(3):N#+H#<->NH#+#       1.434    1.496   -0.061    1.434    1.496   -0.061    2.56e+02   8.87e+01   2.89e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.619    1.714   -0.095    1.619    1.714   -0.095    1.05e+01   2.05e+00   5.10e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.021    0.179    1.841    2.021    1.755    0.266    1.03e-02   1.00e+00   1.03e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   4.1832697929e-03
Q_N      =   1.3069431848e-02
Q_NH     =   8.1852100771e-02
Q_NH2    =   8.9897123476e-01
Q_v      =   1.9239628290e-03
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.4696765237896203e+00     5.4696239027402509e+00     5.2621049369214076e-05     9.9999037949517844e-01    (1):H2+2#<->2H#         1.182    0.160    2.249   1.97e+04   3.13e+05   6.30e-02 
2    :    3.5080379148125910e-05     1.7540029358387881e-05     1.7540349789738025e-05     4.9999543289784881e-01    (2):N2+2#<->2N#         1.812   -0.076    2.249   3.79e-01   1.03e-01   3.69e+00 
3    :    1.3996073221576772e-02     1.3960992521997296e-02     3.5080699579476051e-05     9.9749353271992069e-01    (3):N#+H#<->NH#+#       1.434   -0.061    2.249   2.56e+02   8.87e+01   2.89e+00 
4    :    3.5871136575014954e-03     3.5520329579220196e-03     3.5080699579476051e-05     9.9022035460010749e-01    (4):NH#+H#<->NH2#+#     1.619   -0.095    2.249   1.05e+01   2.05e+00   5.10e+00 
5    :    3.8799065334795902e-05     3.7183657553198496e-06     3.5080699579476051e-05     9.5836477586101365e-02    (5):NH2#+H#<->NH3+2#    2.021    0.266    2.249   1.03e-02   1.00e+00   1.03e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.2621049369214076e-05	   -1.7540349789738025e-05	    3.5080699579476051e-05	
Eapp : 	                     2.249	                     2.249	                     2.249	

Elapsed time: 00:00:01.514. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.40e-06	2.40e-06	2.40e-06	2.40e-06	2.40e-06	
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
-2.84e-01	-2.84e-01	-2.84e-01	-2.84e-01	-2.84e-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
-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	-1.36e-03	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-3.68e-03	-3.68e-03	-3.68e-03	-3.68e-03	-3.68e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.29e+00	1.29e+00	1.29e+00	1.29e+00	1.29e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.29	   1.29	   1.29	   1.29	   1.29		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.40e-06	 2.40e-06	 2.40e-06		(1):H2+2#<->2H#     
  -2.84e-01	-2.84e-01	-2.84e-01		(2):N2+2#<->2N#     
  -1.36e-03	-1.36e-03	-1.36e-03		(3):N#+H#<->NH#+#   
  -3.68e-03	-3.68e-03	-3.68e-03		(4):NH#+H#<->NH2#+# 
   1.29e+00	 1.29e+00	 1.29e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.28	  -0.28	  -0.28		(2):N2+2#<->2N#     
   1.29	   1.29	   1.29		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-8.37e-03	-8.37e-03	-8.37e-03	-8.37e-03	-8.37e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.61e-02	-2.61e-02	-2.61e-02	-2.61e-02	-2.61e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.64e-01	-1.64e-01	-1.64e-01	-1.64e-01	-1.64e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.80e+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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.85e-03	-3.85e-03	-3.85e-03	-3.85e-03	-3.85e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_N  
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_NH 
  -1.80	  -1.80	  -1.80	  -1.80	  -1.80		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.37e-03	-8.37e-03	-8.37e-03		Q_H  
  -2.61e-02	-2.61e-02	-2.61e-02		Q_N  
  -1.64e-01	-1.64e-01	-1.64e-01		Q_NH 
  -1.80e+00	-1.80e+00	-1.80e+00		Q_NH2
  -3.85e-03	-3.85e-03	-3.85e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_N  
  -0.16	  -0.16	  -0.16		Q_NH 
  -1.80	  -1.80	  -1.80		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-2.50e-01	-2.50e-01	-2.50e-01	-2.50e-01	-2.50e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
5.67e-01	5.67e-01	5.67e-01	5.67e-01	5.67e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
1.37e-01	1.37e-01	1.37e-01	1.37e-01	1.37e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		P_H2 
   0.57	   0.57	   0.57	   0.57	   0.57		P_N2 
   0.14	   0.14	   0.14	   0.14	   0.14		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.50e-01	-2.50e-01	-2.50e-01		P_H2 
   5.67e-01	 5.67e-01	 5.67e-01		P_N2 
   1.37e-01	 1.37e-01	 1.37e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		P_H2 
   0.57	   0.57	   0.57		P_N2 
   0.14	   0.14	   0.14		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :   181/  401; Percent :  45.13%; Used Time :      00:05:11; Left Time :      00:06:25

D:\CATKINAS\Examples/result_curve/par1/data122.mat

Run the sample 123 now @ E1/eV: -0.78 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.106    1.020   -0.914    1.184    1.020    0.163    1.92e+04   3.20e+05   5.99e-02    TST     TST
(2):N2+2#<->2N#         0.323    1.883   -1.560    1.827    1.883   -0.056    2.90e-01   1.11e-01   2.61e+00    TST     TST
(3):N#+H#<->NH#+#       1.434    1.497   -0.063    1.434    1.497   -0.063    2.58e+02   8.70e+01   2.96e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.617    1.716   -0.099    1.617    1.716   -0.099    1.08e+01   1.96e+00   5.51e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.018    0.185    1.833    2.018    1.761    0.257    1.08e-02   9.08e-01   1.19e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   4.8935269561e-03
Q_N      =   1.2466059702e-02
Q_NH     =   7.8056277170e-02
Q_NH2    =   9.0227454402e-01
Q_v      =   2.3095921513e-03
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6649174151697030e+00     7.6648531733669873e+00     6.4241802715619788e-05     9.9999161872212894e-01    (1):H2+2#<->2H#         1.184    0.163    2.250   1.92e+04   3.20e+05   5.99e-02 
2    :    3.8629638032119500e-05     1.7215703793579568e-05     2.1413934238539933e-05     4.4566049982827111e-01    (2):N2+2#<->2N#         1.827   -0.056    2.250   2.90e-01   1.11e-01   2.61e+00 
3    :    1.5721910955469258e-02     1.5679083086992177e-02     4.2827868477079865e-05     9.9727591203140731e-01    (3):N#+H#<->NH#+#       1.434   -0.063    2.250   2.58e+02   8.70e+01   2.96e+00 
4    :    4.1373240092102458e-03     4.0944961407331660e-03     4.2827868477079865e-05     9.8964841322996722e-01    (4):NH#+H#<->NH2#+#     1.617   -0.099    2.250   1.08e+01   1.96e+00   5.51e+00 
5    :    4.7670809566904172e-05     4.8429410898243106e-06     4.2827868477079865e-05     1.0159133301538389e-01    (5):NH2#+H#<->NH3+2#    2.018    0.257    2.250   1.08e-02   9.08e-01   1.19e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.4241802715619788e-05	   -2.1413934238539933e-05	    4.2827868477079865e-05	
Eapp : 	                     2.250	                     2.250	                     2.250	

Elapsed time: 00:00:01.635. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.69e-06	2.69e-06	2.69e-06	2.69e-06	2.69e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-3.20e-01	-3.20e-01	-3.20e-01	-3.20e-01	-3.20e-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
-1.34e-03	-1.34e-03	-1.34e-03	-1.34e-03	-1.34e-03	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
-3.45e-03	-3.45e-03	-3.45e-03	-3.45e-03	-3.45e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.33e+00	1.33e+00	1.33e+00	1.33e+00	1.33e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.32	  -0.32	  -0.32	  -0.32	  -0.32		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.33	   1.33	   1.33	   1.33	   1.33		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.69e-06	 2.69e-06	 2.69e-06		(1):H2+2#<->2H#     
  -3.20e-01	-3.20e-01	-3.20e-01		(2):N2+2#<->2N#     
  -1.34e-03	-1.34e-03	-1.34e-03		(3):N#+H#<->NH#+#   
  -3.45e-03	-3.45e-03	-3.45e-03		(4):NH#+H#<->NH2#+# 
   1.33e+00	 1.33e+00	 1.33e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.32	  -0.32	  -0.32		(2):N2+2#<->2N#     
   1.33	   1.33	   1.33		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-2.49e-02	-2.49e-02	-2.49e-02	-2.49e-02	-2.49e-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
-1.56e-01	-1.56e-01	-1.56e-01	-1.56e-01	-1.56e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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: 00:00:00.048. 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-03	-4.62e-03	-4.62e-03	-4.62e-03	-4.62e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_NH 
  -1.80	  -1.80	  -1.80	  -1.80	  -1.80		Q_NH2
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.79e-03	-9.79e-03	-9.79e-03		Q_H  
  -2.49e-02	-2.49e-02	-2.49e-02		Q_N  
  -1.56e-01	-1.56e-01	-1.56e-01		Q_NH 
  -1.80e+00	-1.80e+00	-1.80e+00		Q_NH2
  -4.62e-03	-4.62e-03	-4.62e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_N  
  -0.16	  -0.16	  -0.16		Q_NH 
  -1.80	  -1.80	  -1.80		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-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_N2)
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
5.78e-01	5.78e-01	5.78e-01	5.78e-01	5.78e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
1.50e-01	1.50e-01	1.50e-01	1.50e-01	1.50e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.32	  -0.32	  -0.32	  -0.32	  -0.32		P_H2 
   0.58	   0.58	   0.58	   0.58	   0.58		P_N2 
   0.15	   0.15	   0.15	   0.15	   0.15		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.21e-01	-3.21e-01	-3.21e-01		P_H2 
   5.78e-01	 5.78e-01	 5.78e-01		P_N2 
   1.50e-01	 1.50e-01	 1.50e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.32	  -0.32	  -0.32		P_H2 
   0.58	   0.58	   0.58		P_N2 
   0.15	   0.15	   0.15		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.17	  -1.17	  -1.17	  -1.17	  -1.17		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.17e+00	-1.17e+00	-1.17e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.17	  -1.17	  -1.17		E1

    
Progress : [============================================>>                                                      ]
Ratio    :   177/  401; Percent :  44.13%; Used Time :      00:05:09; Left Time :      00:06:39

D:\CATKINAS\Examples/result_curve/par1/data123.mat

Run the sample 124 now @ E1/eV: -0.77 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.108    1.019   -0.911    1.185    1.019    0.166    1.86e+04   3.28e+05   5.68e-02    TST     TST
(2):N2+2#<->2N#         0.339    1.879   -1.540    1.843    1.879   -0.036    2.21e-01   1.20e-01   1.85e+00    TST     TST
(3):N#+H#<->NH#+#       1.433    1.498   -0.065    1.433    1.498   -0.065    2.59e+02   8.53e+01   3.04e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.615    1.719   -0.103    1.615    1.719   -0.103    1.12e+01   1.88e+00   5.96e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.016    0.191    1.825    2.016    1.767    0.249    1.13e-02   8.21e-01   1.38e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   5.7667094380e-03
Q_N      =   1.1885205740e-02
Q_NH     =   7.4401963366e-02
Q_NH2    =   9.0515310235e-01
Q_v      =   2.7930191093e-03
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0900672840497014e+01     1.0900593978632156e+01     7.8861864858762625e-05     9.9999276541310678e-01    (1):H2+2#<->2H#         1.185    0.166    2.252   1.86e+04   3.28e+05   5.68e-02 
2    :    4.3169496900312908e-05     1.6882208614058698e-05     2.6287288286254211e-05     3.9106799537282377e-01    (2):N2+2#<->2N#         1.843   -0.036    2.252   2.21e-01   1.20e-01   1.85e+00 
3    :    1.7783180648233865e-02     1.7730606071661353e-02     5.2574576572508421e-05     9.9704357855816250e-01    (3):N#+H#<->NH#+#       1.433   -0.065    2.252   2.59e+02   8.53e+01   3.04e+00 
4    :    4.8049897070669692e-03     4.7524151304944610e-03     5.2574576572508421e-05     9.8905833731648085e-01    (4):NH#+H#<->NH2#+#     1.615   -0.103    2.252   1.12e+01   1.88e+00   5.96e+00 
5    :    5.8975848172683709e-05     6.4012716001752887e-06     5.2574576572508421e-05     1.0854056022106036e-01    (5):NH2#+H#<->NH3+2#    2.016    0.249    2.252   1.13e-02   8.21e-01   1.38e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.8861864858762625e-05	   -2.6287288286254211e-05	    5.2574576572508421e-05	
Eapp : 	                     2.252	                     2.252	                     2.252	

Elapsed time: 00:00:01.513. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.88e-06	2.88e-06	2.88e-06	2.88e-06	2.88e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-3.58e-01	-3.58e-01	-3.58e-01	-3.58e-01	-3.58e-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
-1.29e-03	-1.29e-03	-1.29e-03	-1.29e-03	-1.29e-03	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-3.12e-03	-3.12e-03	-3.12e-03	-3.12e-03	-3.12e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
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#     
  -0.36	  -0.36	  -0.36	  -0.36	  -0.36		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -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   	
   2.88e-06	 2.88e-06	 2.88e-06		(1):H2+2#<->2H#     
  -3.58e-01	-3.58e-01	-3.58e-01		(2):N2+2#<->2N#     
  -1.29e-03	-1.29e-03	-1.29e-03		(3):N#+H#<->NH#+#   
  -3.12e-03	-3.12e-03	-3.12e-03		(4):NH#+H#<->NH2#+# 
   1.36e+00	 1.36e+00	 1.36e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.36	  -0.36	  -0.36		(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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.15e-02	-1.15e-02	-1.15e-02	-1.15e-02	-1.15e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.38e-02	-2.38e-02	-2.38e-02	-2.38e-02	-2.38e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-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: 00:00:00.049. 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: 00:00:00.047. 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-03	-5.59e-03	-5.59e-03	-5.59e-03	-5.59e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		Q_NH 
  -1.81	  -1.81	  -1.81	  -1.81	  -1.81		Q_NH2
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.15e-02	-1.15e-02	-1.15e-02		Q_H  
  -2.38e-02	-2.38e-02	-2.38e-02		Q_N  
  -1.49e-01	-1.49e-01	-1.49e-01		Q_NH 
  -1.81e+00	-1.81e+00	-1.81e+00		Q_NH2
  -5.59e-03	-5.59e-03	-5.59e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.15	  -0.15	  -0.15		Q_NH 
  -1.81	  -1.81	  -1.81		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
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
-3.98e-01	-3.98e-01	-3.98e-01	-3.98e-01	-3.98e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
5.87e-01	5.87e-01	5.87e-01	5.87e-01	5.87e-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
1.66e-01	1.66e-01	1.66e-01	1.66e-01	1.66e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.40	  -0.40	  -0.40	  -0.40	  -0.40		P_H2 
   0.59	   0.59	   0.59	   0.59	   0.59		P_N2 
   0.17	   0.17	   0.17	   0.17	   0.17		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.98e-01	-3.98e-01	-3.98e-01		P_H2 
   5.87e-01	 5.87e-01	 5.87e-01		P_N2 
   1.66e-01	 1.66e-01	 1.66e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.40	  -0.40	  -0.40		P_H2 
   0.59	   0.59	   0.59		P_N2 
   0.17	   0.17	   0.17		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.21e+00	-1.21e+00	-1.21e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.21	  -1.21	  -1.21		E1

    
Progress : [===============================================================================================>>   ]
Ratio    :   381/  401; Percent :  95.01%; Used Time :      00:10:16; Left Time :      00:00:33

D:\CATKINAS\Examples/result_curve/par1/data124.mat

Run the sample 125 now @ E1/eV: -0.76 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.110    1.018   -0.908    1.187    1.018    0.169    1.81e+04   3.36e+05   5.40e-02    TST     TST
(2):N2+2#<->2N#         0.354    1.874   -1.520    1.859    1.874   -0.016    1.69e-01   1.29e-01   1.31e+00    TST     TST
(3):N#+H#<->NH#+#       1.433    1.499   -0.066    1.433    1.499   -0.066    2.61e+02   8.37e+01   3.12e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.614    1.722   -0.108    1.614    1.722   -0.108    1.16e+01   1.80e+00   6.44e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.013    0.197    1.816    2.013    1.773    0.240    1.18e-02   7.42e-01   1.59e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.250. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   6.8475384466e-03
Q_N      =   1.1325530768e-02
Q_NH     =   7.0880866076e-02
Q_NH2    =   9.0754266572e-01
Q_v      =   3.4033989862e-03
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.5739822230881138e+01     1.5739724899662038e+01     9.7331219101650743e-05     9.9999381624406714e-01    (1):H2+2#<->2H#         1.187    0.169    2.254   1.81e+04   3.36e+05   5.40e-02 
2    :    4.8981719635205258e-05     1.6537979934655015e-05     3.2443739700550243e-05     3.3763575590695388e-01    (2):N2+2#<->2N#         1.859   -0.016    2.254   1.69e-01   1.29e-01   1.31e+00 
3    :    2.0257611226519600e-02     2.0192723747118498e-02     6.4887479401100486e-05     9.9679688396250021e-01    (3):N#+H#<->NH#+#       1.433   -0.066    2.254   2.61e+02   8.37e+01   3.12e+00 
4    :    5.6199670909332280e-03     5.5550796115321280e-03     6.4887479401100486e-05     9.8845411755065538e-01    (4):NH#+H#<->NH2#+#     1.614   -0.108    2.254   1.16e+01   1.80e+00   6.44e+00 
5    :    7.3478089623209628e-05     8.5906102221091398e-06     6.4887479401100486e-05     1.1691390271795542e-01    (5):NH2#+H#<->NH3+2#    2.013    0.240    2.254   1.18e-02   7.42e-01   1.59e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.7331219101650743e-05	   -3.2443739700550243e-05	    6.4887479401100486e-05	
Eapp : 	                     2.254	                     2.254	                     2.254	

Elapsed time: 00:00:01.532. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.048. 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-06	2.95e-06	2.95e-06	2.95e-06	2.95e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-3.93e-01	-3.93e-01	-3.93e-01	-3.93e-01	-3.93e-01	
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
-1.21e-03	-1.21e-03	-1.21e-03	-1.21e-03	-1.21e-03	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-2.72e-03	-2.72e-03	-2.72e-03	-2.72e-03	-2.72e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.40e+00	1.40e+00	1.40e+00	1.40e+00	1.40e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.39	  -0.39	  -0.39	  -0.39	  -0.39		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.40	   1.40	   1.40	   1.40	   1.40		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.95e-06	 2.95e-06	 2.95e-06		(1):H2+2#<->2H#     
  -3.93e-01	-3.93e-01	-3.93e-01		(2):N2+2#<->2N#     
  -1.21e-03	-1.21e-03	-1.21e-03		(3):N#+H#<->NH#+#   
  -2.72e-03	-2.72e-03	-2.72e-03		(4):NH#+H#<->NH2#+# 
   1.40e+00	 1.40e+00	 1.40e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.39	  -0.39	  -0.39		(2):N2+2#<->2N#     
   1.40	   1.40	   1.40		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.37e-02	-1.37e-02	-1.37e-02	-1.37e-02	-1.37e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.27e-02	-2.27e-02	-2.27e-02	-2.27e-02	-2.27e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.42e-01	-1.42e-01	-1.42e-01	-1.42e-01	-1.42e-01	
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
-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: 00:00:00.052. 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-03	-6.81e-03	-6.81e-03	-6.81e-03	-6.81e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_NH 
  -1.82	  -1.82	  -1.82	  -1.82	  -1.82		Q_NH2
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.37e-02	-1.37e-02	-1.37e-02		Q_H  
  -2.27e-02	-2.27e-02	-2.27e-02		Q_N  
  -1.42e-01	-1.42e-01	-1.42e-01		Q_NH 
  -1.82e+00	-1.82e+00	-1.82e+00		Q_NH2
  -6.81e-03	-6.81e-03	-6.81e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.14	  -0.14	  -0.14		Q_NH 
  -1.82	  -1.82	  -1.82		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
-4.77e-01	-4.77e-01	-4.77e-01	-4.77e-01	-4.77e-01	
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
5.94e-01	5.94e-01	5.94e-01	5.94e-01	5.94e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
1.85e-01	1.85e-01	1.85e-01	1.85e-01	1.85e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		P_H2 
   0.59	   0.59	   0.59	   0.59	   0.59		P_N2 
   0.18	   0.18	   0.18	   0.18	   0.18		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.77e-01	-4.77e-01	-4.77e-01		P_H2 
   5.94e-01	 5.94e-01	 5.94e-01		P_N2 
   1.85e-01	 1.85e-01	 1.85e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.48	  -0.48	  -0.48		P_H2 
   0.59	   0.59	   0.59		P_N2 
   0.18	   0.18	   0.18		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.24e+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    :    88/  401; Percent :  21.94%; Used Time :      00:02:52; Left Time :      00:10:25

D:\CATKINAS\Examples/result_curve/par1/data125.mat

Run the sample 126 now @ E1/eV: -0.75 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.111    1.016   -0.905    1.189    1.016    0.172    1.76e+04   3.44e+05   5.13e-02    TST     TST
(2):N2+2#<->2N#         0.370    1.870   -1.500    1.874    1.870    0.004    1.29e-01   1.39e-01   9.29e-01    TST     TST
(3):N#+H#<->NH#+#       1.432    1.500   -0.068    1.432    1.500   -0.068    2.63e+02   8.21e+01   3.20e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.612    1.724   -0.113    1.612    1.724   -0.113    1.20e+01   1.72e+00   6.96e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.010    0.203    1.808    2.010    1.779    0.232    1.24e-02   6.70e-01   1.85e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   8.1923072875e-03
Q_N      =   1.0785592414e-02
Q_NH     =   6.7484069787e-02
Q_NH2    =   9.0935956146e-01
Q_v      =   4.1784690497e-03
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.3071565991028841e+01     2.3071445278141216e+01     1.2071288762320838e-04     9.9999476789361974e-01    (1):H2+2#<->2H#         1.189    0.172    2.255   1.76e+04   3.44e+05   5.13e-02 
2    :    5.6418534596068816e-05     1.6180905388332690e-05     4.0237629207736126e-05     2.8680123481016750e-01    (2):N2+2#<->2N#         1.874    0.004    2.255   1.29e-01   1.39e-01   9.29e-01 
3    :    2.3236245095223828e-02     2.3155769836808355e-02     8.0475258415472253e-05     9.9653664961418342e-01    (3):N#+H#<->NH#+#       1.432   -0.068    2.255   2.63e+02   8.21e+01   3.20e+00 
4    :    6.6186293250812362e-03     6.5381540666657641e-03     8.0475258415472253e-05     9.8784109904591388e-01    (4):NH#+H#<->NH2#+#     1.612   -0.113    2.255   1.20e+01   1.72e+00   6.96e+00 
5    :    9.2178670777251517e-05     1.1703412361779263e-05     8.0475258415472253e-05     1.2696442965705590e-01    (5):NH2#+H#<->NH3+2#    2.010    0.232    2.255   1.24e-02   6.70e-01   1.85e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2071288762320838e-04	   -4.0237629207736126e-05	    8.0475258415472253e-05	
Eapp : 	                     2.255	                     2.255	                     2.255	

Elapsed time: 00:00:01.476. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.92e-06	2.92e-06	2.92e-06	2.92e-06	2.92e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-4.25e-01	-4.25e-01	-4.25e-01	-4.25e-01	-4.25e-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
-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 ((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
-2.24e-03	-2.24e-03	-2.24e-03	-2.24e-03	-2.24e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.43e+00	1.43e+00	1.43e+00	1.43e+00	1.43e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.43	  -0.43	  -0.43	  -0.43	  -0.43		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.43	   1.43	   1.43	   1.43	   1.43		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.92e-06	 2.92e-06	 2.92e-06		(1):H2+2#<->2H#     
  -4.25e-01	-4.25e-01	-4.25e-01		(2):N2+2#<->2N#     
  -1.11e-03	-1.11e-03	-1.11e-03		(3):N#+H#<->NH#+#   
  -2.24e-03	-2.24e-03	-2.24e-03		(4):NH#+H#<->NH2#+# 
   1.43e+00	 1.43e+00	 1.43e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.43	  -0.43	  -0.43		(2):N2+2#<->2N#     
   1.43	   1.43	   1.43		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.64e-02	-1.64e-02	-1.64e-02	-1.64e-02	-1.64e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.16e-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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.35e-01	-1.35e-01	-1.35e-01	-1.35e-01	-1.35e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.82e+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: 00:00:00.047. 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-03	-8.36e-03	-8.36e-03	-8.36e-03	-8.36e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_NH 
  -1.82	  -1.82	  -1.82	  -1.82	  -1.82		Q_NH2
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.64e-02	-1.64e-02	-1.64e-02		Q_H  
  -2.16e-02	-2.16e-02	-2.16e-02		Q_N  
  -1.35e-01	-1.35e-01	-1.35e-01		Q_NH 
  -1.82e+00	-1.82e+00	-1.82e+00		Q_NH2
  -8.36e-03	-8.36e-03	-8.36e-03		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.13	  -0.13	  -0.13		Q_NH 
  -1.82	  -1.82	  -1.82		Q_NH2

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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-01	-5.58e-01	-5.58e-01	-5.58e-01	-5.58e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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	
Calculate the degree of rate control of pressure of species (P_NH3)
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
2.08e-01	2.08e-01	2.08e-01	2.08e-01	2.08e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.56	  -0.56	  -0.56	  -0.56	  -0.56		P_H2 
   0.60	   0.60	   0.60	   0.60	   0.60		P_N2 
   0.21	   0.21	   0.21	   0.21	   0.21		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.58e-01	-5.58e-01	-5.58e-01		P_H2 
   5.96e-01	 5.96e-01	 5.96e-01		P_N2 
   2.08e-01	 2.08e-01	 2.08e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.56	  -0.56	  -0.56		P_H2 
   0.60	   0.60	   0.60		P_N2 
   0.21	   0.21	   0.21		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.26e+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    :   114/  401; Percent :  28.42%; Used Time :      00:03:29; Left Time :      00:08:57

D:\CATKINAS\Examples/result_curve/par1/data126.mat

Run the sample 127 now @ E1/eV: -0.74 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.113    1.015   -0.902    1.190    1.015    0.175    1.71e+04   3.52e+05   4.87e-02    TST     TST
(2):N2+2#<->2N#         0.386    1.866   -1.480    1.890    1.866    0.024    9.88e-02   1.50e-01   6.58e-01    TST     TST
(3):N#+H#<->NH#+#       1.432    1.501   -0.069    1.432    1.501   -0.069    2.65e+02   8.06e+01   3.29e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.610    1.727   -0.117    1.610    1.727   -0.117    1.24e+01   1.65e+00   7.52e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.008    0.209    1.799    2.008    1.785    0.223    1.29e-02   6.06e-01   2.14e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.225. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.8705705841e-03
Q_N      =   1.0263848176e-02
Q_NH     =   6.4202056723e-02
Q_NH2    =   9.1049715095e-01
Q_v      =   5.1663735711e-03
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.4299114462991596e+01     3.4298964163831414e+01     1.5029916017964074e-04     9.9999561798715408e-01    (1):H2+2#<->2H#         1.190    0.175    2.256   1.71e+04   3.52e+05   4.87e-02 
2    :    6.5908003936781897e-05     1.5808283876901646e-05     5.0099720059880248e-05     2.3985378000621513e-01    (2):N2+2#<->2N#         1.890    0.024    2.256   9.88e-02   1.50e-01   6.58e-01 
3    :    2.6821848806355197e-02     2.6721649366235434e-02     1.0019944011976050e-04     9.9626426049735917e-01    (3):N#+H#<->NH#+#       1.432   -0.069    2.256   2.65e+02   8.06e+01   3.29e+00 
4    :    7.8440804726623101e-03     7.7438810325425496e-03     1.0019944011976050e-04     9.8722610757641138e-01    (4):NH#+H#<->NH2#+#     1.610   -0.117    2.256   1.24e+01   1.65e+00   7.52e+00 
5    :    1.1637016856375325e-04     1.6170728443992751e-05     1.0019944011976050e-04     1.3895939692768974e-01    (5):NH2#+H#<->NH3+2#    2.008    0.223    2.256   1.29e-02   6.06e-01   2.14e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5029916017964074e-04	   -5.0099720059880248e-05	    1.0019944011976050e-04	
Eapp : 	                     2.256	                     2.256	                     2.256	

Elapsed time: 00:00:01.446. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
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 ((2):N2+2#<->2N#)
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
-4.51e-01	-4.51e-01	-4.51e-01	-4.51e-01	-4.51e-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
-9.86e-04	-9.86e-04	-9.86e-04	-9.86e-04	-9.86e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.45e+00	1.45e+00	1.45e+00	1.45e+00	1.45e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.45	  -0.45	  -0.45	  -0.45	  -0.45		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.45	   1.45	   1.45	   1.45	   1.45		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.78e-06	 2.78e-06	 2.78e-06		(1):H2+2#<->2H#     
  -4.51e-01	-4.51e-01	-4.51e-01		(2):N2+2#<->2N#     
  -9.86e-04	-9.86e-04	-9.86e-04		(3):N#+H#<->NH#+#   
  -1.72e-03	-1.72e-03	-1.72e-03		(4):NH#+H#<->NH2#+# 
   1.45e+00	 1.45e+00	 1.45e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.45	  -0.45	  -0.45		(2):N2+2#<->2N#     
   1.45	   1.45	   1.45		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.97e-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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.05e-02	-2.05e-02	-2.05e-02	-2.05e-02	-2.05e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.28e-01	-1.28e-01	-1.28e-01	-1.28e-01	-1.28e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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: 00:00:00.053. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_NH 
  -1.82	  -1.82	  -1.82	  -1.82	  -1.82		Q_NH2
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.97e-02	-1.97e-02	-1.97e-02		Q_H  
  -2.05e-02	-2.05e-02	-2.05e-02		Q_N  
  -1.28e-01	-1.28e-01	-1.28e-01		Q_NH 
  -1.82e+00	-1.82e+00	-1.82e+00		Q_NH2
  -1.03e-02	-1.03e-02	-1.03e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.13	  -0.13	  -0.13		Q_NH 
  -1.82	  -1.82	  -1.82		Q_NH2
  -0.01	  -0.01	  -0.01		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.050. 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-01	-6.35e-01	-6.35e-01	-6.35e-01	-6.35e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
5.93e-01	5.93e-01	5.93e-01	5.93e-01	5.93e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
2.35e-01	2.35e-01	2.35e-01	2.35e-01	2.35e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.63	  -0.63	  -0.63	  -0.63	  -0.63		P_H2 
   0.59	   0.59	   0.59	   0.59	   0.59		P_N2 
   0.23	   0.23	   0.23	   0.23	   0.23		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.35e-01	-6.35e-01	-6.35e-01		P_H2 
   5.93e-01	 5.93e-01	 5.93e-01		P_N2 
   2.35e-01	 2.35e-01	 2.35e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.63	  -0.63	  -0.63		P_H2 
   0.59	   0.59	   0.59		P_N2 
   0.23	   0.23	   0.23		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.28e+00	-1.28e+00	-1.28e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.28	  -1.28	  -1.28		E1

    
Progress : [===========================================>>                                                       ]
Ratio    :   173/  401; Percent :  43.14%; Used Time :      00:05:00; Left Time :      00:06:43

D:\CATKINAS\Examples/result_curve/par1/data127.mat

Run the sample 128 now @ E1/eV: -0.73 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.115    1.014   -0.899    1.192    1.014    0.178    1.67e+04   3.61e+05   4.62e-02    TST     TST
(2):N2+2#<->2N#         0.401    1.861   -1.460    1.905    1.861    0.044    7.55e-02   1.62e-01   4.66e-01    TST     TST
(3):N#+H#<->NH#+#       1.432    1.502   -0.070    1.432    1.502   -0.070    2.67e+02   7.90e+01   3.37e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.608    1.729   -0.122    1.608    1.729   -0.122    1.28e+01   1.58e+00   8.13e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.005    0.215    1.791    2.005    1.791    0.215    1.36e-02   5.48e-01   2.47e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   1.1966340490e-02
Q_N      =   9.7586696665e-03
Q_NH     =   6.1024794989e-02
Q_NH2    =   9.1082276245e-01
Q_v      =   6.4274323999e-03
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.1624389908274154e+01     5.1624202306285142e+01     1.8760198901481844e-04     9.9999636602022124e-01    (1):H2+2#<->2H#         1.192    0.178    2.256   1.67e+04   3.61e+05   4.62e-02 
2    :    7.7950823365779471e-05     1.5416827027506655e-05     6.2533996338272810e-05     1.9777632052921543e-01    (2):N2+2#<->2N#         1.905    0.044    2.256   7.55e-02   1.62e-01   4.66e-01 
3    :    3.1124954665454261e-02     3.0999886672777716e-02     1.2506799267654562e-04     9.9598174538659301e-01    (3):N#+H#<->NH#+#       1.432   -0.070    2.256   2.67e+02   7.90e+01   3.37e+00 
4    :    9.3456348381111397e-03     9.2205668454345951e-03     1.2506799267654562e-04     9.8661749631319606e-01    (4):NH#+H#<->NH2#+#     1.608   -0.122    2.256   1.28e+01   1.58e+00   8.13e+00 
5    :    1.4768904744861023e-04     2.2621054772064592e-05     1.2506799267654562e-04     1.5316677277599614e-01    (5):NH2#+H#<->NH3+2#    2.005    0.215    2.256   1.36e-02   5.48e-01   2.47e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.8760198901481844e-04	   -6.2533996338272810e-05	    1.2506799267654562e-04	
Eapp : 	                     2.256	                     2.256	                     2.256	

Elapsed time: 00:00:01.470. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.57e-06	2.57e-06	2.57e-06	2.57e-06	2.57e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-4.67e-01	-4.67e-01	-4.67e-01	-4.67e-01	-4.67e-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
-8.47e-04	-8.47e-04	-8.47e-04	-8.47e-04	-8.47e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-1.18e-03	-1.18e-03	-1.18e-03	-1.18e-03	-1.18e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.47e+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   	
   2.57e-06	 2.57e-06	 2.57e-06		(1):H2+2#<->2H#     
  -4.67e-01	-4.67e-01	-4.67e-01		(2):N2+2#<->2N#     
  -8.47e-04	-8.47e-04	-8.47e-04		(3):N#+H#<->NH#+#   
  -1.18e-03	-1.18e-03	-1.18e-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: 00:00:00.048. 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_N)
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
-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_NH)
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
-1.22e-01	-1.22e-01	-1.22e-01	-1.22e-01	-1.22e-01	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.82e+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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.29e-02	-1.29e-02	-1.29e-02	-1.29e-02	-1.29e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_H  
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_N  
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		Q_NH 
  -1.82	  -1.82	  -1.82	  -1.82	  -1.82		Q_NH2
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.39e-02	-2.39e-02	-2.39e-02		Q_H  
  -1.95e-02	-1.95e-02	-1.95e-02		Q_N  
  -1.22e-01	-1.22e-01	-1.22e-01		Q_NH 
  -1.82e+00	-1.82e+00	-1.82e+00		Q_NH2
  -1.29e-02	-1.29e-02	-1.29e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.12	  -0.12	  -0.12		Q_NH 
  -1.82	  -1.82	  -1.82		Q_NH2
  -0.01	  -0.01	  -0.01		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.06e-01	-7.06e-01	-7.06e-01	-7.06e-01	-7.06e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
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_NH3)
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
2.66e-01	2.66e-01	2.66e-01	2.66e-01	2.66e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		P_H2 
   0.58	   0.58	   0.58	   0.58	   0.58		P_N2 
   0.27	   0.27	   0.27	   0.27	   0.27		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.06e-01	-7.06e-01	-7.06e-01		P_H2 
   5.82e-01	 5.82e-01	 5.82e-01		P_N2 
   2.66e-01	 2.66e-01	 2.66e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.71	  -0.71	  -0.71		P_H2 
   0.58	   0.58	   0.58		P_N2 
   0.27	   0.27	   0.27		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.29e+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    :   289/  401; Percent :  72.06%; Used Time :      00:07:59; Left Time :      00:03:09

D:\CATKINAS\Examples/result_curve/par1/data128.mat

Run the sample 129 now @ E1/eV: -0.72 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.116    1.012   -0.896    1.193    1.012    0.181    1.62e+04   3.69e+05   4.39e-02    TST     TST
(2):N2+2#<->2N#         0.417    1.857   -1.440    1.921    1.857    0.064    5.77e-02   1.75e-01   3.30e-01    TST     TST
(3):N#+H#<->NH#+#       1.431    1.503   -0.072    1.431    1.503   -0.072    2.68e+02   7.75e+01   3.46e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.606    1.732   -0.126    1.606    1.732   -0.126    1.32e+01   1.51e+00   8.78e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.002    0.220    1.782    2.002    1.796    0.206    1.42e-02   4.95e-01   2.87e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   1.4578453774e-02
Q_N      =   9.2683705391e-03
Q_NH     =   5.7941910024e-02
Q_NH2    =   9.1017562956e-01
Q_v      =   8.0356361055e-03
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.8467356387540562e+01     7.8467122085644959e+01     2.3430189559643731e-04     9.9999701402078034e-01    (1):H2+2#<->2H#         1.193    0.181    2.254   1.62e+04   3.69e+05   4.39e-02 
2    :    9.3103352386688696e-05     1.5002720521209590e-05     7.8100631865479103e-05     1.6114049748604523e-01    (2):N2+2#<->2N#         1.921    0.064    2.254   5.77e-02   1.75e-01   3.30e-01 
3    :    3.6257021845582507e-02     3.6100820581851552e-02     1.5620126373095821e-04     9.9569183413915752e-01    (3):N#+H#<->NH#+#       1.431   -0.072    2.254   2.68e+02   7.75e+01   3.46e+00 
4    :    1.1177268297775886e-02     1.1021067034044927e-02     1.5620126373095821e-04     9.8602509490068879e-01    (4):NH#+H#<->NH2#+#     1.606   -0.126    2.254   1.32e+01   1.51e+00   8.78e+00 
5    :    1.8815768832242864e-04     3.1956424591470446e-05     1.5620126373095821e-04     1.6983852680369690e-01    (5):NH2#+H#<->NH3+2#    2.002    0.206    2.254   1.42e-02   4.95e-01   2.87e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.3430189559643731e-04	   -7.8100631865479103e-05	    1.5620126373095821e-04	
Eapp : 	                     2.254	                     2.254	                     2.254	

Elapsed time: 00:00:01.635. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.29e-06	2.29e-06	2.29e-06	2.29e-06	2.29e-06	
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
-4.72e-01	-4.72e-01	-4.72e-01	-4.72e-01	-4.72e-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
-7.01e-04	-7.01e-04	-7.01e-04	-7.01e-04	-7.01e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
-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 ((5):NH2#+H#<->NH3+2#)
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
1.47e+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   	
   2.29e-06	 2.29e-06	 2.29e-06		(1):H2+2#<->2H#     
  -4.72e-01	-4.72e-01	-4.72e-01		(2):N2+2#<->2N#     
  -7.01e-04	-7.01e-04	-7.01e-04		(3):N#+H#<->NH#+#   
  -6.46e-04	-6.46e-04	-6.46e-04		(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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.92e-02	-2.92e-02	-2.92e-02	-2.92e-02	-2.92e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.85e-02	-1.85e-02	-1.85e-02	-1.85e-02	-1.85e-02	
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
-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_NH2)
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
-1.82e+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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.61e-02	-1.61e-02	-1.61e-02	-1.61e-02	-1.61e-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  
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		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   	
  -2.92e-02	-2.92e-02	-2.92e-02		Q_H  
  -1.85e-02	-1.85e-02	-1.85e-02		Q_N  
  -1.16e-01	-1.16e-01	-1.16e-01		Q_NH 
  -1.82e+00	-1.82e+00	-1.82e+00		Q_NH2
  -1.61e-02	-1.61e-02	-1.61e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.12	  -0.12	  -0.12		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: 00:00:00.051. 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-01	-7.68e-01	-7.68e-01	-7.68e-01	-7.68e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
5.63e-01	5.63e-01	5.63e-01	5.63e-01	5.63e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
3.01e-01	3.01e-01	3.01e-01	3.01e-01	3.01e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.77	  -0.77	  -0.77	  -0.77	  -0.77		P_H2 
   0.56	   0.56	   0.56	   0.56	   0.56		P_N2 
   0.30	   0.30	   0.30	   0.30	   0.30		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.68e-01	-7.68e-01	-7.68e-01		P_H2 
   5.63e-01	 5.63e-01	 5.63e-01		P_N2 
   3.01e-01	 3.01e-01	 3.01e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.77	  -0.77	  -0.77		P_H2 
   0.56	   0.56	   0.56		P_N2 
   0.30	   0.30	   0.30		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.29e+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    :   296/  401; Percent :  73.81%; Used Time :      00:08:09; Left Time :      00:02:57

D:\CATKINAS\Examples/result_curve/par1/data129.mat

Run the sample 130 now @ E1/eV: -0.71 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.118    1.011   -0.893    1.195    1.011    0.184    1.58e+04   3.78e+05   4.17e-02    TST     TST
(2):N2+2#<->2N#         0.432    1.852   -1.420    1.937    1.852    0.084    4.41e-02   1.88e-01   2.34e-01    TST     TST
(3):N#+H#<->NH#+#       1.431    1.504   -0.073    1.431    1.504   -0.073    2.70e+02   7.61e+01   3.55e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.604    1.734   -0.131    1.604    1.734   -0.131    1.37e+01   1.44e+00   9.49e+00    TST     TST
(5):NH2#+H#<->NH3+2#    2.000    0.226    1.774    2.000    1.802    0.198    1.48e-02   4.47e-01   3.32e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   1.7819770033e-02
Q_N      =   8.7912493402e-03
Q_NH     =   5.4942946878e-02
Q_NH2    =   9.0836642792e-01
Q_v      =   1.0079605827e-02
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2006161958287285e+02     1.2006132744373777e+02     2.9213913508720890e-04     9.9999756675666962e-01    (1):H2+2#<->2H#         1.195    0.184    2.252   1.58e+04   3.78e+05   4.17e-02 
2    :    1.1194147328238827e-04     1.4561761586651982e-05     9.7379711695736297e-05     1.3008370499035571e-01    (2):N2+2#<->2N#         1.937    0.084    2.252   4.41e-02   1.88e-01   2.34e-01 
3    :    4.2320470844012831e-02     4.2125711420621360e-02     1.9475942339147259e-04     9.9539798543099089e-01    (3):N#+H#<->NH#+#       1.431   -0.073    2.252   2.70e+02   7.61e+01   3.55e+00 
4    :    1.3394784480355635e-02     1.3200025056964161e-02     1.9475942339147259e-04     9.8546005546583448e-01    (4):NH#+H#<->NH2#+#     1.604   -0.131    2.252   1.37e+01   1.44e+00   9.49e+00 
5    :    2.4020426579247502e-04     4.5444842401002416e-05     1.9475942339147259e-04     1.8919248686559373e-01    (5):NH2#+H#<->NH3+2#    2.000    0.198    2.252   1.48e-02   4.47e-01   3.32e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.9213913508720890e-04	   -9.7379711695736297e-05	    1.9475942339147259e-04	
Eapp : 	                     2.252	                     2.252	                     2.252	

Elapsed time: 00:00:01.507. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.99e-06	1.99e-06	1.99e-06	1.99e-06	1.99e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-4.64e-01	-4.64e-01	-4.64e-01	-4.64e-01	-4.64e-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
-5.57e-04	-5.57e-04	-5.57e-04	-5.57e-04	-5.57e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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: 00:00:00.052. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.46	  -0.46	  -0.46	  -0.46	  -0.46		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(4):NH#+H#<->NH2#+# 
   1.46	   1.46	   1.46	   1.46	   1.46		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.99e-06	 1.99e-06	 1.99e-06		(1):H2+2#<->2H#     
  -4.64e-01	-4.64e-01	-4.64e-01		(2):N2+2#<->2N#     
  -5.57e-04	-5.57e-04	-5.57e-04		(3):N#+H#<->NH#+#   
  -1.55e-04	-1.55e-04	-1.55e-04		(4):NH#+H#<->NH2#+# 
   1.46e+00	 1.46e+00	 1.46e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.46	  -0.46	  -0.46		(2):N2+2#<->2N#     
   1.46	   1.46	   1.46		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.56e-02	-3.56e-02	-3.56e-02	-3.56e-02	-3.56e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
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
-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.82e+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: 00:00:00.048. 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-02	-2.02e-02	-2.02e-02	-2.02e-02	-2.02e-02	
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  
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		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   	
  -3.56e-02	-3.56e-02	-3.56e-02		Q_H  
  -1.76e-02	-1.76e-02	-1.76e-02		Q_N  
  -1.10e-01	-1.10e-01	-1.10e-01		Q_NH 
  -1.82e+00	-1.82e+00	-1.82e+00		Q_NH2
  -2.02e-02	-2.02e-02	-2.02e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.11	  -0.11	  -0.11		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: 00:00:00.053. 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-01	-8.19e-01	-8.19e-01	-8.19e-01	-8.19e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
5.33e-01	5.33e-01	5.33e-01	5.33e-01	5.33e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
3.42e-01	3.42e-01	3.42e-01	3.42e-01	3.42e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.82	  -0.82	  -0.82	  -0.82	  -0.82		P_H2 
   0.53	   0.53	   0.53	   0.53	   0.53		P_N2 
   0.34	   0.34	   0.34	   0.34	   0.34		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.19e-01	-8.19e-01	-8.19e-01		P_H2 
   5.33e-01	 5.33e-01	 5.33e-01		P_N2 
   3.42e-01	 3.42e-01	 3.42e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.82	  -0.82	  -0.82		P_H2 
   0.53	   0.53	   0.53		P_N2 
   0.34	   0.34	   0.34		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.27e+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    :   310/  401; Percent :  77.30%; Used Time :      00:08:30; Left Time :      00:02:32

D:\CATKINAS\Examples/result_curve/par1/data130.mat

Run the sample 131 now @ E1/eV: -0.7 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.119    1.009   -0.890    1.197    1.009    0.187    1.53e+04   3.87e+05   3.96e-02    TST     TST
(2):N2+2#<->2N#         0.448    1.848   -1.400    1.952    1.848    0.104    3.37e-02   2.03e-01   1.66e-01    TST     TST
(3):N#+H#<->NH#+#       1.431    1.506   -0.075    1.431    1.506   -0.075    2.72e+02   7.46e+01   3.64e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.602    1.737   -0.135    1.602    1.737   -0.135    1.41e+01   1.38e+00   1.03e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.997    0.232    1.765    1.997    1.808    0.189    1.55e-02   4.04e-01   3.84e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   2.1814864041e-02
Q_N      =   8.3256474395e-03
Q_NH     =   5.2017724328e-02
Q_NH2    =   9.0517905480e-01
Q_v      =   1.2662709394e-02
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.8426335788071103e+02     1.8426299514708455e+02     3.6273362645671225e-04     9.9999803143918231e-01    (1):H2+2#<->2H#         1.197    0.187    2.250   1.53e+04   3.87e+05   3.96e-02 
2    :    1.3500079476662990e-04     1.4089585947725804e-05     1.2091120881890408e-04     1.0436668889306815e-01    (2):N2+2#<->2N#         1.952    0.104    2.250   3.37e-02   2.03e-01   1.66e-01 
3    :    4.9395666143998290e-02     4.9153843726360481e-02     2.4182241763780817e-04     9.9510437986739875e-01    (3):N#+H#<->NH#+#       1.431   -0.075    2.250   2.72e+02   7.46e+01   3.64e+00 
4    :    1.6051507537320230e-02     1.5809685119682421e-02     2.4182241763780817e-04     9.8493459775815051e-01    (4):NH#+H#<->NH2#+#     1.602   -0.135    2.250   1.41e+01   1.38e+00   1.03e+01 
5    :    3.0664564176863588e-04     6.4823224130827707e-05     2.4182241763780817e-04     2.1139457178307733e-01    (5):NH2#+H#<->NH3+2#    1.997    0.189    2.250   1.55e-02   4.04e-01   3.84e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.6273362645671225e-04	   -1.2091120881890408e-04	    2.4182241763780817e-04	
Eapp : 	                     2.250	                     2.250	                     2.250	

Elapsed time: 00:00:01.542. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.69e-06	1.69e-06	1.69e-06	1.69e-06	1.69e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-4.42e-01	-4.42e-01	-4.42e-01	-4.42e-01	-4.42e-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
-4.22e-04	-4.22e-04	-4.22e-04	-4.22e-04	-4.22e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.74e-04	2.74e-04	2.74e-04	2.74e-04	2.74e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.44e+00	1.44e+00	1.44e+00	1.44e+00	1.44e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.44	  -0.44	  -0.44	  -0.44	  -0.44		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.44	   1.44	   1.44	   1.44	   1.44		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.69e-06	 1.69e-06	 1.69e-06		(1):H2+2#<->2H#     
  -4.42e-01	-4.42e-01	-4.42e-01		(2):N2+2#<->2N#     
  -4.22e-04	-4.22e-04	-4.22e-04		(3):N#+H#<->NH#+#   
   2.74e-04	 2.74e-04	 2.74e-04		(4):NH#+H#<->NH2#+# 
   1.44e+00	 1.44e+00	 1.44e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.44	  -0.44	  -0.44		(2):N2+2#<->2N#     
   1.44	   1.44	   1.44		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.36e-02	-4.36e-02	-4.36e-02	-4.36e-02	-4.36e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.67e-02	-1.67e-02	-1.67e-02	-1.67e-02	-1.67e-02	
Calculate the degree of rate control of intermediate of species (Q_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
-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_NH2)
Elapsed time: 00:00:00.052. 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: 00:00:00.052. 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-02	-2.53e-02	-2.53e-02	-2.53e-02	-2.53e-02	
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  
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		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   	
  -4.36e-02	-4.36e-02	-4.36e-02		Q_H  
  -1.67e-02	-1.67e-02	-1.67e-02		Q_N  
  -1.04e-01	-1.04e-01	-1.04e-01		Q_NH 
  -1.81e+00	-1.81e+00	-1.81e+00		Q_NH2
  -2.53e-02	-2.53e-02	-2.53e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.10	  -0.10	  -0.10		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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.58e-01	-8.58e-01	-8.58e-01	-8.58e-01	-8.58e-01	
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
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: 00:00:00.049. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.86	  -0.86	  -0.86	  -0.86	  -0.86		P_H2 
   0.49	   0.49	   0.49	   0.49	   0.49		P_N2 
   0.39	   0.39	   0.39	   0.39	   0.39		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.58e-01	-8.58e-01	-8.58e-01		P_H2 
   4.93e-01	 4.93e-01	 4.93e-01		P_N2 
   3.86e-01	 3.86e-01	 3.86e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.86	  -0.86	  -0.86		P_H2 
   0.49	   0.49	   0.49		P_N2 
   0.39	   0.39	   0.39		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.24e+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    :    89/  401; Percent :  22.19%; Used Time :      00:02:52; Left Time :      00:10:17

D:\CATKINAS\Examples/result_curve/par1/data131.mat

Run the sample 132 now @ E1/eV: -0.69 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.121    1.008   -0.887    1.198    1.008    0.190    1.49e+04   3.97e+05   3.76e-02    TST     TST
(2):N2+2#<->2N#         0.464    1.844   -1.380    1.968    1.844    0.124    2.57e-02   2.19e-01   1.17e-01    TST     TST
(3):N#+H#<->NH#+#       1.430    1.507   -0.076    1.430    1.507   -0.076    2.74e+02   7.32e+01   3.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.600    1.740   -0.140    1.600    1.740   -0.140    1.46e+01   1.32e+00   1.11e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.995    0.238    1.757    1.995    1.814    0.181    1.63e-02   3.65e-01   4.45e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   2.6695877716e-02
Q_N      =   7.8700214597e-03
Q_NH     =   4.9156777088e-02
Q_NH2    =   9.0037535020e-01
Q_v      =   1.5901973539e-02
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.8258971759199005e+02     2.8258927026418968e+02     4.4732780035291303e-04     9.9999841704148273e-01    (1):H2+2#<->2H#         1.198    0.190    2.246   1.49e+04   3.97e+05   3.76e-02 
2    :    1.6269125999846028e-04     1.3581993214155934e-05     1.4910926678430434e-04     8.3483238216266048e-02    (2):N2+2#<->2N#         1.968    0.124    2.246   2.57e-02   2.19e-01   1.17e-01 
3    :    5.7525309323214882e-02     5.7227090789646273e-02     2.9821853356860867e-04     9.9481587257718129e-01    (3):N#+H#<->NH#+#       1.430   -0.076    2.246   2.74e+02   7.32e+01   3.74e+00 
4    :    1.9192425113718905e-02     1.8894206580150296e-02     2.9821853356860867e-04     9.8446165443910272e-01    (4):NH#+H#<->NH2#+#     1.600   -0.140    2.246   1.46e+01   1.32e+00   1.11e+01 
5    :    3.9061582591848977e-04     9.2397292349881083e-05     2.9821853356860867e-04     2.3654262377265209e-01    (5):NH2#+H#<->NH3+2#    1.995    0.181    2.246   1.63e-02   3.65e-01   4.45e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.4732780035291303e-04	   -1.4910926678430434e-04	    2.9821853356860867e-04	
Eapp : 	                     2.246	                     2.246	                     2.246	

Elapsed time: 00:00:01.466. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.40e-06	1.40e-06	1.40e-06	1.40e-06	1.40e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-4.06e-01	-4.06e-01	-4.06e-01	-4.06e-01	-4.06e-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
-3.01e-04	-3.01e-04	-3.01e-04	-3.01e-04	-3.01e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
6.29e-04	6.29e-04	6.29e-04	6.29e-04	6.29e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.41e+00	1.41e+00	1.41e+00	1.41e+00	1.41e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
  -0.41	  -0.41	  -0.41	  -0.41	  -0.41		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   1.41	   1.41	   1.41	   1.41	   1.41		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.40e-06	 1.40e-06	 1.40e-06		(1):H2+2#<->2H#     
  -4.06e-01	-4.06e-01	-4.06e-01		(2):N2+2#<->2N#     
  -3.01e-04	-3.01e-04	-3.01e-04		(3):N#+H#<->NH#+#   
   6.29e-04	 6.29e-04	 6.29e-04		(4):NH#+H#<->NH2#+# 
   1.41e+00	 1.41e+00	 1.41e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.41	  -0.41	  -0.41		(2):N2+2#<->2N#     
   1.41	   1.41	   1.41		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.34e-02	-5.34e-02	-5.34e-02	-5.34e-02	-5.34e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
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
-9.83e-02	-9.83e-02	-9.83e-02	-9.83e-02	-9.83e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.80e+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: 00:00:00.051. 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	
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  
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_NH 
  -1.80	  -1.80	  -1.80	  -1.80	  -1.80		Q_NH2
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.34e-02	-5.34e-02	-5.34e-02		Q_H  
  -1.57e-02	-1.57e-02	-1.57e-02		Q_N  
  -9.83e-02	-9.83e-02	-9.83e-02		Q_NH 
  -1.80e+00	-1.80e+00	-1.80e+00		Q_NH2
  -3.18e-02	-3.18e-02	-3.18e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H  
  -0.02	  -0.02	  -0.02		Q_N  
  -0.10	  -0.10	  -0.10		Q_NH 
  -1.80	  -1.80	  -1.80		Q_NH2
  -0.03	  -0.03	  -0.03		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.047. 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 pressure of species (P_N2)
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
4.42e-01	4.42e-01	4.42e-01	4.42e-01	4.42e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
4.35e-01	4.35e-01	4.35e-01	4.35e-01	4.35e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.88	  -0.88	  -0.88	  -0.88	  -0.88		P_H2 
   0.44	   0.44	   0.44	   0.44	   0.44		P_N2 
   0.44	   0.44	   0.44	   0.44	   0.44		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.85e-01	-8.85e-01	-8.85e-01		P_H2 
   4.42e-01	 4.42e-01	 4.42e-01		P_N2 
   4.35e-01	 4.35e-01	 4.35e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.88	  -0.88	  -0.88		P_H2 
   0.44	   0.44	   0.44		P_N2 
   0.44	   0.44	   0.44		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :   225/  401; Percent :  56.10%; Used Time :      00:06:22; Left Time :      00:05:04

D:\CATKINAS\Examples/result_curve/par1/data132.mat

Run the sample 133 now @ E1/eV: -0.68 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.123    1.007   -0.884    1.200    1.007    0.193    1.45e+04   4.06e+05   3.57e-02    TST     TST
(2):N2+2#<->2N#         0.479    1.839   -1.360    1.983    1.839    0.144    1.97e-02   2.37e-01   8.31e-02    TST     TST
(3):N#+H#<->NH#+#       1.430    1.508   -0.078    1.430    1.508   -0.078    2.76e+02   7.18e+01   3.84e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.598    1.742   -0.144    1.598    1.742   -0.144    1.51e+01   1.26e+00   1.20e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.992    0.244    1.748    1.992    1.820    0.172    1.70e-02   3.30e-01   5.15e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.016. Damped up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00012.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.306
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
Q_H      =   3.2596241430e-02
Q_N      =   7.4230284829e-03
Q_NH     =   4.6351875454e-02
Q_NH2    =   8.9370345430e-01
Q_v      =   1.9925400330e-02
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.3145649927064682e+02     4.3145595280967086e+02     5.4646097593505610e-04     9.9999873345058687e-01    (1):H2+2#<->2H#         1.200    0.193    2.243   1.45e+04   4.06e+05   3.57e-02 
2    :    1.9518902999017510e-04     1.3035371345156420e-05     1.8215365864501868e-04     6.6783319461204138e-02    (2):N2+2#<->2N#         1.983    0.144    2.243   1.97e-02   2.37e-01   8.31e-02 
3    :    6.6697263603141335e-02     6.6332956285851299e-02     3.6430731729003736e-04     9.9453789709488349e-01    (3):N#+H#<->NH#+#       1.430   -0.078    2.243   2.76e+02   7.18e+01   3.84e+00 
4    :    2.2846904573047361e-02     2.2482597255757322e-02     3.6430731729003736e-04     9.8405441244238345e-01    (4):NH#+H#<->NH2#+#     1.598   -0.144    2.243   1.51e+01   1.26e+00   1.20e+01 
5    :    4.9542194531418599e-04     1.3111462802414866e-04     3.6430731729003736e-04     2.6465244275967337e-01    (5):NH2#+H#<->NH3+2#    1.992    0.172    2.243   1.70e-02   3.30e-01   5.15e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.4646097593505610e-04	   -1.8215365864501868e-04	    3.6430731729003736e-04	
Eapp : 	                     2.243	                     2.243	                     2.243	

Elapsed time: 00:00:02.630. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.14e-06	1.14e-06	1.14e-06	1.14e-06	1.14e-06	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-3.56e-01	-3.56e-01	-3.56e-01	-3.56e-01	-3.56e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
-1.97e-04	-1.97e-04	-1.97e-04	-1.97e-04	-1.97e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-04	9.05e-04	9.05e-04	9.05e-04	9.05e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.36e+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#     
  -0.36	  -0.36	  -0.36	  -0.36	  -0.36		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -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   	
   1.14e-06	 1.14e-06	 1.14e-06		(1):H2+2#<->2H#     
  -3.56e-01	-3.56e-01	-3.56e-01		(2):N2+2#<->2N#     
  -1.97e-04	-1.97e-04	-1.97e-04		(3):N#+H#<->NH#+#   
   9.05e-04	 9.05e-04	 9.05e-04		(4):NH#+H#<->NH2#+# 
   1.36e+00	 1.36e+00	 1.36e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.36	  -0.36	  -0.36		(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: 00:00:00.050. 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	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.48e-02	-1.48e-02	-1.48e-02	-1.48e-02	-1.48e-02	
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
-9.27e-02	-9.27e-02	-9.27e-02	-9.27e-02	-9.27e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-3.99e-02	-3.99e-02	-3.99e-02	-3.99e-02	-3.99e-02	
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  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_NH 
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		Q_NH2
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.52e-02	-6.52e-02	-6.52e-02		Q_H  
  -1.48e-02	-1.48e-02	-1.48e-02		Q_N  
  -9.27e-02	-9.27e-02	-9.27e-02		Q_NH 
  -1.79e+00	-1.79e+00	-1.79e+00		Q_NH2
  -3.99e-02	-3.99e-02	-3.99e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		Q_H  
  -0.01	  -0.01	  -0.01		Q_N  
  -0.09	  -0.09	  -0.09		Q_NH 
  -1.79	  -1.79	  -1.79		Q_NH2
  -0.04	  -0.04	  -0.04		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.051. 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: 00:00:00.063. 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_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
4.88e-01	4.88e-01	4.88e-01	4.88e-01	4.88e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.90	  -0.90	  -0.90	  -0.90	  -0.90		P_H2 
   0.38	   0.38	   0.38	   0.38	   0.38		P_N2 
   0.49	   0.49	   0.49	   0.49	   0.49		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.99e-01	-8.99e-01	-8.99e-01		P_H2 
   3.82e-01	 3.82e-01	 3.82e-01		P_N2 
   4.88e-01	 4.88e-01	 4.88e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.90	  -0.90	  -0.90		P_H2 
   0.38	   0.38	   0.38		P_N2 
   0.49	   0.49	   0.49		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -1.13	  -1.13	  -1.13	  -1.13	  -1.13		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.13e+00	-1.13e+00	-1.13e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
  -1.13	  -1.13	  -1.13		E1

    
Progress : [==============================================================>>                                    ]
Ratio    :   252/  401; Percent :  62.84%; Used Time :      00:07:01; Left Time :      00:04:14

D:\CATKINAS\Examples/result_curve/par1/data133.mat

Run the sample 134 now @ E1/eV: -0.67 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.124    1.005   -0.881    1.202    1.005    0.196    1.41e+04   4.16e+05   3.39e-02    TST     TST
(2):N2+2#<->2N#         0.495    1.835   -1.340    1.999    1.835    0.164    1.50e-02   2.55e-01   5.89e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.509   -0.080    1.429    1.509   -0.080    2.78e+02   7.05e+01   3.94e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.596    1.745   -0.148    1.596    1.745   -0.148    1.56e+01   1.21e+00   1.29e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.989    0.250    1.740    1.989    1.826    0.164    1.78e-02   2.98e-01   5.96e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.198. Time's up, return with the residue |dy/dt| ~= 10^-0004, |dlog(y)/dt| ~= 10^00000.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.535
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
Q_H      =   3.9642139287e-02
Q_N      =   6.9836199443e-03
Q_NH     =   4.3596597119e-02
Q_NH2    =   8.8491030357e-01
Q_v      =   2.4867340079e-02
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.5350689288631827e+02     6.5350623327998824e+02     6.5960633006262662e-04     9.9999899066660625e-01    (1):H2+2#<->2H#         1.202    0.196    2.241   1.41e+04   4.16e+05   3.39e-02 
2    :    2.3231598118042678e-04     1.2447204492884560e-05     2.1986877668754221e-04     5.3578769870409881e-02    (2):N2+2#<->2N#         1.999    0.164    2.241   1.50e-02   2.55e-01   5.89e-02 
3    :    7.6827652834182858e-02     7.6387915280807767e-02     4.3973755337508441e-04     9.9427631149523510e-01    (3):N#+H#<->NH#+#       1.429   -0.080    2.241   2.78e+02   7.05e+01   3.94e+00 
4    :    2.7020444433347144e-02     2.6580706879972060e-02     4.3973755337508441e-04     9.8372574683366854e-01    (4):NH#+H#<->NH2#+#     1.596   -0.148    2.241   1.56e+01   1.21e+00   1.29e+01 
5    :    6.2431368809508659e-04     1.8457613472000215e-04     4.3973755337508441e-04     2.9564646465334288e-01    (5):NH2#+H#<->NH3+2#    1.989    0.164    2.241   1.78e-02   2.98e-01   5.96e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.5960633006262662e-04	   -2.1986877668754221e-04	    4.3973755337508441e-04	
Eapp : 	                     2.241	                     2.241	                     2.241	

Elapsed time: 00:00:05.017. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
9.11e-07	9.11e-07	9.11e-07	9.11e-07	9.11e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-2.95e-01	-2.95e-01	-2.95e-01	-2.95e-01	-2.95e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
-1.11e-04	-1.11e-04	-1.11e-04	-1.11e-04	-1.11e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
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: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.29e+00	1.29e+00	1.29e+00	1.29e+00	1.29e+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#+# 
   1.29	   1.29	   1.29	   1.29	   1.29		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.11e-07	 9.11e-07	 9.11e-07		(1):H2+2#<->2H#     
  -2.95e-01	-2.95e-01	-2.95e-01		(2):N2+2#<->2N#     
  -1.11e-04	-1.11e-04	-1.11e-04		(3):N#+H#<->NH#+#   
   1.11e-03	 1.11e-03	 1.11e-03		(4):NH#+H#<->NH2#+# 
   1.29e+00	 1.29e+00	 1.29e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.29	  -0.29	  -0.29		(2):N2+2#<->2N#     
   1.29	   1.29	   1.29		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.93e-02	-7.93e-02	-7.93e-02	-7.93e-02	-7.93e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.40e-02	-1.40e-02	-1.40e-02	-1.40e-02	-1.40e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-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_NH2)
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
-1.77e+00	-1.77e+00	-1.77e+00	-1.77e+00	-1.77e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-4.97e-02	-4.97e-02	-4.97e-02	-4.97e-02	-4.97e-02	
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  
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_NH 
  -1.77	  -1.77	  -1.77	  -1.77	  -1.77		Q_NH2
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.93e-02	-7.93e-02	-7.93e-02		Q_H  
  -1.40e-02	-1.40e-02	-1.40e-02		Q_N  
  -8.72e-02	-8.72e-02	-8.72e-02		Q_NH 
  -1.77e+00	-1.77e+00	-1.77e+00		Q_NH2
  -4.97e-02	-4.97e-02	-4.97e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_H  
  -0.01	  -0.01	  -0.01		Q_N  
  -0.09	  -0.09	  -0.09		Q_NH 
  -1.77	  -1.77	  -1.77		Q_NH2
  -0.05	  -0.05	  -0.05		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.051. 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_N2)
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
3.11e-01	3.11e-01	3.11e-01	3.11e-01	3.11e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.052. 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-01	5.43e-01	5.43e-01	5.43e-01	5.43e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.90	  -0.90	  -0.90	  -0.90	  -0.90		P_H2 
   0.31	   0.31	   0.31	   0.31	   0.31		P_N2 
   0.54	   0.54	   0.54	   0.54	   0.54		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.03e-01	-9.03e-01	-9.03e-01		P_H2 
   3.11e-01	 3.11e-01	 3.11e-01		P_N2 
   5.43e-01	 5.43e-01	 5.43e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.90	  -0.90	  -0.90		P_H2 
   0.31	   0.31	   0.31		P_N2 
   0.54	   0.54	   0.54		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-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    :   127/  401; Percent :  31.67%; Used Time :      00:03:49; Left Time :      00:08:24

D:\CATKINAS\Examples/result_curve/par1/data134.mat

Run the sample 135 now @ E1/eV: -0.66 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.126    1.004   -0.878    1.203    1.004    0.199    1.37e+04   4.26e+05   3.22e-02    TST     TST
(2):N2+2#<->2N#         0.510    1.830   -1.320    2.015    1.830    0.184    1.15e-02   2.75e-01   4.17e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.510   -0.081    1.429    1.510   -0.081    2.79e+02   6.91e+01   4.04e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.594    1.747   -0.153    1.594    1.747   -0.153    1.62e+01   1.16e+00   1.40e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.987    0.256    1.731    1.987    1.832    0.155    1.86e-02   2.70e-01   6.90e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.725. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00012.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.019
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
Q_H      =   4.7941941266e-02
Q_N      =   6.5511362459e-03
Q_NH     =   4.0886902345e-02
Q_NH2    =   8.7375826669e-01
Q_v      =   3.0861753455e-02
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.7881654504874280e+02     9.7881576021885598e+02     7.8482988679717466e-04     9.9999919818489913e-01    (1):H2+2#<->2H#         1.203    0.199    2.239   1.37e+04   4.26e+05   3.22e-02 
2    :    2.7342658506106145e-04     1.1816622795336578e-05     2.6160996226572489e-04     4.3216802757850697e-02    (2):N2+2#<->2N#         2.015    0.184    2.239   1.15e-02   2.75e-01   4.17e-02 
3    :    8.7747076246112832e-02     8.7223856321581375e-02     5.2321992453144978e-04     9.9403718110146577e-01    (3):N#+H#<->NH#+#       1.429   -0.081    2.239   2.79e+02   6.91e+01   4.04e+00 
4    :    3.1686401349139665e-02     3.1163181424608215e-02     5.2321992453144978e-04     9.8348755610438998e-01    (4):NH#+H#<->NH2#+#     1.594   -0.153    2.239   1.62e+01   1.16e+00   1.40e+01 
5    :    7.8016359191559353e-04     2.5694366738414375e-04     5.2321992453144978e-04     3.2934588341049204e-01    (5):NH2#+H#<->NH3+2#    1.987    0.155    2.239   1.86e-02   2.70e-01   6.90e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.8482988679717466e-04	   -2.6160996226572489e-04	    5.2321992453144978e-04	
Eapp : 	                     2.239	                     2.239	                     2.239	

Elapsed time: 00:00:02.485. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
7.19e-07	7.19e-07	7.19e-07	7.19e-07	7.19e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-2.23e-01	-2.23e-01	-2.23e-01	-2.23e-01	-2.23e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
-4.17e-05	-4.17e-05	-4.17e-05	-4.17e-05	-4.17e-05	
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
1.24e-03	1.24e-03	1.24e-03	1.24e-03	1.24e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.22e+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#     
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		(2):N2+2#<->2N#     
  -0.00	  -0.00	  -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   	
   7.19e-07	 7.19e-07	 7.19e-07		(1):H2+2#<->2H#     
  -2.23e-01	-2.23e-01	-2.23e-01		(2):N2+2#<->2N#     
  -4.17e-05	-4.17e-05	-4.17e-05		(3):N#+H#<->NH#+#   
   1.24e-03	 1.24e-03	 1.24e-03		(4):NH#+H#<->NH2#+# 
   1.22e+00	 1.22e+00	 1.22e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.22	  -0.22	  -0.22		(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: 00:00:00.048. 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-02	-9.59e-02	-9.59e-02	-9.59e-02	-9.59e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.31e-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: 00:00:00.047. 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-02	-8.18e-02	-8.18e-02	-8.18e-02	-8.18e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-6.17e-02	-6.17e-02	-6.17e-02	-6.17e-02	-6.17e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		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 
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		Q_NH2
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.59e-02	-9.59e-02	-9.59e-02		Q_H  
  -1.31e-02	-1.31e-02	-1.31e-02		Q_N  
  -8.18e-02	-8.18e-02	-8.18e-02		Q_NH 
  -1.75e+00	-1.75e+00	-1.75e+00		Q_NH2
  -6.17e-02	-6.17e-02	-6.17e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_H  
  -0.01	  -0.01	  -0.01		Q_N  
  -0.08	  -0.08	  -0.08		Q_NH 
  -1.75	  -1.75	  -1.75		Q_NH2
  -0.06	  -0.06	  -0.06		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.055. 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-01	-8.97e-01	-8.97e-01	-8.97e-01	-8.97e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
2.33e-01	2.33e-01	2.33e-01	2.33e-01	2.33e-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
6.00e-01	6.00e-01	6.00e-01	6.00e-01	6.00e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.90	  -0.90	  -0.90	  -0.90	  -0.90		P_H2 
   0.23	   0.23	   0.23	   0.23	   0.23		P_N2 
   0.60	   0.60	   0.60	   0.60	   0.60		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.97e-01	-8.97e-01	-8.97e-01		P_H2 
   2.33e-01	 2.33e-01	 2.33e-01		P_N2 
   6.00e-01	 6.00e-01	 6.00e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.90	  -0.90	  -0.90		P_H2 
   0.23	   0.23	   0.23		P_N2 
   0.60	   0.60	   0.60		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-9.62e-01	-9.62e-01	-9.62e-01	-9.62e-01	-9.62e-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   	
  -9.62e-01	-9.62e-01	-9.62e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.96	  -0.96	  -0.96		E1

    
Progress : [===============================================>>                                                   ]
Ratio    :   190/  401; Percent :  47.38%; Used Time :      00:05:24; Left Time :      00:06:07

D:\CATKINAS\Examples/result_curve/par1/data135.mat

Run the sample 136 now @ E1/eV: -0.65 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.128    1.002   -0.875    1.205    1.002    0.202    1.33e+04   4.36e+05   3.06e-02    TST     TST
(2):N2+2#<->2N#         0.526    1.826   -1.300    2.030    1.826    0.204    8.77e-03   2.97e-01   2.95e-02    TST     TST
(3):N#+H#<->NH#+#       1.429    1.511   -0.083    1.429    1.511   -0.083    2.81e+02   6.78e+01   4.15e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.592    1.750   -0.158    1.592    1.750   -0.158    1.67e+01   1.11e+00   1.51e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.984    0.261    1.722    1.984    1.837    0.147    1.95e-02   2.44e-01   7.99e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.005. Damped up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00009.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.310
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
Q_H      =   5.7574348482e-02
Q_N      =   6.1253895960e-03
Q_NH     =   3.8221636149e-02
Q_NH2    =   8.6004508534e-01
Q_v      =   3.8033540428e-02
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    :    1.4456468591947212e+03     1.4456459406371951e+03     9.1855752611635607e-04     9.9999936460448813e-01    (1):H2+2#<->2H#         1.205    0.202    2.238   1.33e+04   4.36e+05   3.06e-02 
2    :    3.1733076369235594e-04     1.1144921653570590e-05     3.0618584203878537e-04     3.5120835824084505e-02    (2):N2+2#<->2N#         2.030    0.204    2.238   8.77e-03   2.97e-01   2.95e-02 
3    :    9.9193605870599888e-02     9.8581234186522315e-02     6.1237168407757075e-04     9.9382650042104104e-01    (3):N#+H#<->NH#+#       1.429   -0.083    2.238   2.81e+02   6.78e+01   4.15e+00 
4    :    3.6779149488099926e-02     3.6166777804022353e-02     6.1237168407757075e-04     9.8335003140092436e-01    (4):NH#+H#<->NH2#+#     1.592   -0.158    2.238   1.67e+01   1.11e+00   1.51e+01 
5    :    9.6507543347899632e-04     3.5270374940142557e-04     6.1237168407757075e-04     3.6546754498761336e-01    (5):NH2#+H#<->NH3+2#    1.984    0.147    2.238   1.95e-02   2.44e-01   7.99e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.1855752611635607e-04	   -3.0618584203878537e-04	    6.1237168407757075e-04	
Eapp : 	                     2.238	                     2.238	                     2.238	

Elapsed time: 00:00:02.693. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
5.60e-07	5.60e-07	5.60e-07	5.60e-07	5.60e-07	
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
-1.42e-01	-1.42e-01	-1.42e-01	-1.42e-01	-1.42e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
1.20e-05	1.20e-05	1.20e-05	1.20e-05	1.20e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.14e+00	1.14e+00	1.14e+00	1.14e+00	1.14e+00	
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#+# 
   1.14	   1.14	   1.14	   1.14	   1.14		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.60e-07	 5.60e-07	 5.60e-07		(1):H2+2#<->2H#     
  -1.42e-01	-1.42e-01	-1.42e-01		(2):N2+2#<->2N#     
   1.20e-05	 1.20e-05	 1.20e-05		(3):N#+H#<->NH#+#   
   1.30e-03	 1.30e-03	 1.30e-03		(4):NH#+H#<->NH2#+# 
   1.14e+00	 1.14e+00	 1.14e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		(2):N2+2#<->2N#     
   1.14	   1.14	   1.14		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.15e-01	-1.15e-01	-1.15e-01	-1.15e-01	-1.15e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.23e-02	-1.23e-02	-1.23e-02	-1.23e-02	-1.23e-02	
Calculate the degree of rate control of intermediate of species (Q_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
-7.64e-02	-7.64e-02	-7.64e-02	-7.64e-02	-7.64e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.72e+00	-1.72e+00	-1.72e+00	-1.72e+00	-1.72e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.61e-02	-7.61e-02	-7.61e-02	-7.61e-02	-7.61e-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 
  -1.72	  -1.72	  -1.72	  -1.72	  -1.72		Q_NH2
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.15e-01	-1.15e-01	-1.15e-01		Q_H  
  -1.23e-02	-1.23e-02	-1.23e-02		Q_N  
  -7.64e-02	-7.64e-02	-7.64e-02		Q_NH 
  -1.72e+00	-1.72e+00	-1.72e+00		Q_NH2
  -7.61e-02	-7.61e-02	-7.61e-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 
  -1.72	  -1.72	  -1.72		Q_NH2
  -0.08	  -0.08	  -0.08		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
-8.81e-01	-8.81e-01	-8.81e-01	-8.81e-01	-8.81e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
1.47e-01	1.47e-01	1.47e-01	1.47e-01	1.47e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
6.57e-01	6.57e-01	6.57e-01	6.57e-01	6.57e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.88	  -0.88	  -0.88	  -0.88	  -0.88		P_H2 
   0.15	   0.15	   0.15	   0.15	   0.15		P_N2 
   0.66	   0.66	   0.66	   0.66	   0.66		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.81e-01	-8.81e-01	-8.81e-01		P_H2 
   1.47e-01	 1.47e-01	 1.47e-01		P_N2 
   6.57e-01	 6.57e-01	 6.57e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.88	  -0.88	  -0.88		P_H2 
   0.15	   0.15	   0.15		P_N2 
   0.66	   0.66	   0.66		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-8.61e-01	-8.61e-01	-8.61e-01	-8.61e-01	-8.61e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.86	  -0.86	  -0.86	  -0.86	  -0.86		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.61e-01	-8.61e-01	-8.61e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.86	  -0.86	  -0.86		E1

    
Progress : [=================================================================>>                                 ]
Ratio    :   262/  401; Percent :  65.33%; Used Time :      00:07:14; Left Time :      00:03:55

D:\CATKINAS\Examples/result_curve/par1/data136.mat

Run the sample 137 now @ E1/eV: -0.64 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.129    1.001   -0.872    1.206    1.001    0.205    1.30e+04   4.47e+05   2.90e-02    TST     TST
(2):N2+2#<->2N#         0.542    1.822   -1.280    2.046    1.822    0.224    6.71e-03   3.20e-01   2.09e-02    TST     TST
(3):N#+H#<->NH#+#       1.428    1.512   -0.084    1.428    1.512   -0.084    2.83e+02   6.65e+01   4.26e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.590    1.752   -0.162    1.590    1.752   -0.162    1.73e+01   1.06e+00   1.63e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.981    0.267    1.714    1.981    1.843    0.138    2.04e-02   2.20e-01   9.26e-02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.141. Time's up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00001.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.455
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
Q_H      =   6.8576590523e-02
Q_N      =   5.7067191985e-03
Q_NH     =   3.5602860790e-02
Q_NH2    =   8.4362524111e-01
Q_v      =   4.6488588383e-02
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.1003420521169041e+03     2.1003409965693654e+03     1.0555475391239558e-03     9.9999949744017258e-01    (1):H2+2#<->2H#         1.206    0.205    2.238   1.30e+04   4.47e+05   2.90e-02 
2    :    3.6228513166920381e-04     1.0435951961218537e-05     3.5184917970798525e-04     2.8805907416447393e-02    (2):N2+2#<->2N#         2.046    0.224    2.238   6.71e-03   3.20e-01   2.09e-02 
3    :    1.1081635056241645e-01     1.1011265220300048e-01     7.0369835941597051e-04     9.9364986885198303e-01    (3):N#+H#<->NH#+#       1.428   -0.084    2.238   2.83e+02   6.65e+01   4.26e+00 
4    :    4.2190477725362330e-02     4.1486779365946365e-02     7.0369835941597051e-04     9.8332091985313197e-01    (4):NH#+H#<->NH2#+#     1.590   -0.162    2.238   1.73e+01   1.06e+00   1.63e+01 
5    :    1.1799638667908498e-03     4.7626550737487938e-04     7.0369835941597051e-04     4.0362719637354627e-01    (5):NH2#+H#<->NH3+2#    1.981    0.138    2.238   2.04e-02   2.20e-01   9.26e-02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0555475391239558e-03	   -3.5184917970798525e-04	    7.0369835941597051e-04	
Eapp : 	                     2.238	                     2.238	                     2.238	

Elapsed time: 00:00:04.935. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
4.31e-07	4.31e-07	4.31e-07	4.31e-07	4.31e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
-5.41e-02	-5.41e-02	-5.41e-02	-5.41e-02	-5.41e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
5.21e-05	5.21e-05	5.21e-05	5.21e-05	5.21e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.32e-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: 00:00:00.051. 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	
   0.00	   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#+# 
   1.05	   1.05	   1.05	   1.05	   1.05		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.31e-07	 4.31e-07	 4.31e-07		(1):H2+2#<->2H#     
  -5.41e-02	-5.41e-02	-5.41e-02		(2):N2+2#<->2N#     
   5.21e-05	 5.21e-05	 5.21e-05		(3):N#+H#<->NH#+#   
   1.32e-03	 1.32e-03	 1.32e-03		(4):NH#+H#<->NH2#+# 
   1.05e+00	 1.05e+00	 1.05e+00		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		(2):N2+2#<->2N#     
   1.05	   1.05	   1.05		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-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_NH)
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
-7.12e-02	-7.12e-02	-7.12e-02	-7.12e-02	-7.12e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.30e-02	-9.30e-02	-9.30e-02	-9.30e-02	-9.30e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		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 
  -1.69	  -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   	
  -1.37e-01	-1.37e-01	-1.37e-01		Q_H  
  -1.14e-02	-1.14e-02	-1.14e-02		Q_N  
  -7.12e-02	-7.12e-02	-7.12e-02		Q_NH 
  -1.69e+00	-1.69e+00	-1.69e+00		Q_NH2
  -9.30e-02	-9.30e-02	-9.30e-02		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		Q_H  
  -0.01	  -0.01	  -0.01		Q_N  
  -0.07	  -0.07	  -0.07		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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.58e-01	-8.58e-01	-8.58e-01	-8.58e-01	-8.58e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
5.57e-02	5.57e-02	5.57e-02	5.57e-02	5.57e-02	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.13e-01	7.13e-01	7.13e-01	7.13e-01	7.13e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.86	  -0.86	  -0.86	  -0.86	  -0.86		P_H2 
   0.06	   0.06	   0.06	   0.06	   0.06		P_N2 
   0.71	   0.71	   0.71	   0.71	   0.71		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.58e-01	-8.58e-01	-8.58e-01		P_H2 
   5.57e-02	 5.57e-02	 5.57e-02		P_N2 
   7.13e-01	 7.13e-01	 7.13e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.86	  -0.86	  -0.86		P_H2 
   0.06	   0.06	   0.06		P_N2 
   0.71	   0.71	   0.71		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-7.50e-01	-7.50e-01	-7.50e-01	-7.50e-01	-7.50e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.75	  -0.75	  -0.75	  -0.75	  -0.75		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.50e-01	-7.50e-01	-7.50e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.75	  -0.75	  -0.75		E1

    
Progress : [=============>>                                                                                     ]
Ratio    :    53/  401; Percent :  13.21%; Used Time :      00:01:57; Left Time :      00:13:05

D:\CATKINAS\Examples/result_curve/par1/data137.mat

Run the sample 138 now @ E1/eV: -0.63 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.131    1.000   -0.869    1.208    1.000    0.208    1.26e+04   4.57e+05   2.76e-02    TST     TST
(2):N2+2#<->2N#         0.557    1.817   -1.260    2.061    1.817    0.244    5.12e-03   3.46e-01   1.48e-02    TST     TST
(3):N#+H#<->NH#+#       1.428    1.513   -0.086    1.428    1.513   -0.086    2.85e+02   6.53e+01   4.37e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.588    1.755   -0.167    1.588    1.755   -0.167    1.79e+01   1.01e+00   1.77e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.979    0.273    1.706    1.979    1.849    0.130    2.13e-02   1.99e-01   1.07e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.160. Time's up, return with the residue |dy/dt| ~= 10^-0006, |dlog(y)/dt| ~= 10^00000.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.450
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
Q_H      =   8.0934485292e-02
Q_N      =   5.2960027311e-03
Q_NH     =   3.3035920925e-02
Q_NH2    =   8.2442990438e-01
Q_v      =   5.6303686670e-02
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.9959845965377135e+03     2.9959834073893953e+03     1.1891483181013524e-03     9.9999960308597069e-01    (1):H2+2#<->2H#         1.208    0.208    2.239   1.26e+04   4.57e+05   2.76e-02 
2    :    4.0607904811797586e-04     9.6962754175250697e-06     3.9638277270045080e-04     2.3877802763929021e-02    (2):N2+2#<->2N#         2.061    0.244    2.239   5.12e-03   3.46e-01   1.48e-02 
3    :    1.2219228397915541e-01     1.2139951843375450e-01     7.9276554540090160e-04     9.9351214725198078e-01    (3):N#+H#<->NH#+#       1.428   -0.086    2.239   2.85e+02   6.53e+01   4.37e+00 
4    :    4.7770959720365117e-02     4.6978194174964218e-02     7.9276554540090160e-04     9.8340486458632026e-01    (4):NH#+H#<->NH2#+#     1.588   -0.167    2.239   1.79e+01   1.01e+00   1.77e+01 
5    :    1.4241733135911562e-03     6.3140776819025463e-04     7.9276554540090160e-04     4.4335037187160470e-01    (5):NH2#+H#<->NH3+2#    1.979    0.130    2.239   2.13e-02   1.99e-01   1.07e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1891483181013524e-03	   -3.9638277270045080e-04	    7.9276554540090160e-04	
Eapp : 	                     2.239	                     2.239	                     2.239	

Elapsed time: 00:00:05.003. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
3.28e-07	3.28e-07	3.28e-07	3.28e-07	3.28e-07	
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
3.78e-02	3.78e-02	3.78e-02	3.78e-02	3.78e-02	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.07e-05	8.07e-05	8.07e-05	8.07e-05	8.07e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.30e-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: 00:00:00.046. 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-01	9.61e-01	9.61e-01	9.61e-01	9.61e-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#+# 
   0.96	   0.96	   0.96	   0.96	   0.96		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.28e-07	 3.28e-07	 3.28e-07		(1):H2+2#<->2H#     
   3.78e-02	 3.78e-02	 3.78e-02		(2):N2+2#<->2N#     
   8.07e-05	 8.07e-05	 8.07e-05		(3):N#+H#<->NH#+#   
   1.30e-03	 1.30e-03	 1.30e-03		(4):NH#+H#<->NH2#+# 
   9.61e-01	 9.61e-01	 9.61e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		(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: 00:00:00.053. 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 intermediate of species (Q_N)
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
-1.06e-02	-1.06e-02	-1.06e-02	-1.06e-02	-1.06e-02	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.65e+00	-1.65e+00	-1.65e+00	-1.65e+00	-1.65e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.13e-01	-1.13e-01	-1.13e-01	-1.13e-01	-1.13e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		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 
  -1.65	  -1.65	  -1.65	  -1.65	  -1.65		Q_NH2
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.62e-01	-1.62e-01	-1.62e-01		Q_H  
  -1.06e-02	-1.06e-02	-1.06e-02		Q_N  
  -6.61e-02	-6.61e-02	-6.61e-02		Q_NH 
  -1.65e+00	-1.65e+00	-1.65e+00		Q_NH2
  -1.13e-01	-1.13e-01	-1.13e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.16	  -0.16	  -0.16		Q_H  
  -0.01	  -0.01	  -0.01		Q_N  
  -0.07	  -0.07	  -0.07		Q_NH 
  -1.65	  -1.65	  -1.65		Q_NH2
  -0.11	  -0.11	  -0.11		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.061. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.28e-01	-8.28e-01	-8.28e-01	-8.28e-01	-8.28e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-3.88e-02	-3.88e-02	-3.88e-02	-3.88e-02	-3.88e-02	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.052. 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-01	7.65e-01	7.65e-01	7.65e-01	7.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.83	  -0.83	  -0.83	  -0.83	  -0.83		P_H2 
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		P_N2 
   0.77	   0.77	   0.77	   0.77	   0.77		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.28e-01	-8.28e-01	-8.28e-01		P_H2 
  -3.88e-02	-3.88e-02	-3.88e-02		P_N2 
   7.65e-01	 7.65e-01	 7.65e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.83	  -0.83	  -0.83		P_H2 
  -0.04	  -0.04	  -0.04		P_N2 
   0.77	   0.77	   0.77		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-6.31e-01	-6.31e-01	-6.31e-01	-6.31e-01	-6.31e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.63	  -0.63	  -0.63	  -0.63	  -0.63		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.31e-01	-6.31e-01	-6.31e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.63	  -0.63	  -0.63		E1

    
Progress : [================================================================================>>                  ]
Ratio    :   322/  401; Percent :  80.29%; Used Time :      00:08:50; Left Time :      00:02:12

D:\CATKINAS\Examples/result_curve/par1/data138.mat

Run the sample 139 now @ E1/eV: -0.62 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.132    0.998   -0.866    1.210    0.998    0.211    1.23e+04   4.68e+05   2.62e-02    TST     TST
(2):N2+2#<->2N#         0.573    1.813   -1.240    2.077    1.813    0.264    3.92e-03   3.73e-01   1.05e-02    TST     TST
(3):N#+H#<->NH#+#       1.427    1.514   -0.087    1.427    1.514   -0.087    2.87e+02   6.40e+01   4.48e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.586    1.757   -0.171    1.586    1.757   -0.171    1.85e+01   9.68e-01   1.91e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.976    0.279    1.697    1.976    1.855    0.121    2.23e-02   1.80e-01   1.24e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.168. Time's up, return with the residue |dy/dt| ~= 10^-0004, |dlog(y)/dt| ~= 10^00001.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.457
Elapsed time: 00:00:00.105. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1000. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.4576301136e-02
Q_N      =   4.8946125193e-03
Q_NH     =   3.0529171349e-02
Q_NH2    =   8.0248211129e-01
Q_v      =   6.7517803704e-02
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.1895861530363954e+03     4.1895848411702336e+03     1.3118661616651208e-03     9.9999968687452323e-01    (1):H2+2#<->2H#         1.210    0.211    2.241   1.23e+04   4.68e+05   2.62e-02 
2    :    4.4622372253728888e-04     8.9350019822486666e-06     4.3728872055504025e-04     2.0023592496255078e-02    (2):N2+2#<->2N#         2.077    0.264    2.241   3.92e-03   3.73e-01   1.05e-02 
3    :    1.3285660074906064e-01     1.3198202330795056e-01     8.7457744111008051e-04     9.9341713218478334e-01    (3):N#+H#<->NH#+#       1.427   -0.087    2.241   2.87e+02   6.40e+01   4.48e+00 
4    :    5.3337365686996811e-02     5.2462788245886731e-02     8.7457744111008051e-04     9.8360291270771749e-01    (4):NH#+H#<->NH2#+#     1.586   -0.171    2.241   1.85e+01   9.68e-01   1.91e+01 
5    :    1.6952174994523724e-03     8.2064005834229191e-04     8.7457744111008051e-04     4.8409130899568564e-01    (5):NH2#+H#<->NH3+2#    1.976    0.121    2.241   2.23e-02   1.80e-01   1.24e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3118661616651208e-03	   -4.3728872055504025e-04	    8.7457744111008051e-04	
Eapp : 	                     2.241	                     2.241	                     2.241	

Elapsed time: 00:00:04.931. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.48e-07	2.48e-07	2.48e-07	2.48e-07	2.48e-07	
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
1.32e-01	1.32e-01	1.32e-01	1.32e-01	1.32e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
1.00e-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: 00:00:00.049. 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-03	1.25e-03	1.25e-03	1.25e-03	1.25e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
8.67e-01	8.67e-01	8.67e-01	8.67e-01	8.67e-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#+#   
   0.00	   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   	
   2.48e-07	 2.48e-07	 2.48e-07		(1):H2+2#<->2H#     
   1.32e-01	 1.32e-01	 1.32e-01		(2):N2+2#<->2N#     
   1.00e-04	 1.00e-04	 1.00e-04		(3):N#+H#<->NH#+#   
   1.25e-03	 1.25e-03	 1.25e-03		(4):NH#+H#<->NH2#+# 
   8.67e-01	 8.67e-01	 8.67e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.13	   0.13	   0.13		(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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.89e-01	-1.89e-01	-1.89e-01	-1.89e-01	-1.89e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_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
-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_NH2)
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
-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.35e-01	-1.35e-01	-1.35e-01	-1.35e-01	-1.35e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		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 
  -1.60	  -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   	
  -1.89e-01	-1.89e-01	-1.89e-01		Q_H  
  -9.79e-03	-9.79e-03	-9.79e-03		Q_N  
  -6.11e-02	-6.11e-02	-6.11e-02		Q_NH 
  -1.60e+00	-1.60e+00	-1.60e+00		Q_NH2
  -1.35e-01	-1.35e-01	-1.35e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.19	  -0.19	  -0.19		Q_H  
  -0.06	  -0.06	  -0.06		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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.91e-01	-7.91e-01	-7.91e-01	-7.91e-01	-7.91e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.35e-01	-1.35e-01	-1.35e-01	-1.35e-01	-1.35e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
8.13e-01	8.13e-01	8.13e-01	8.13e-01	8.13e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.79	  -0.79	  -0.79	  -0.79	  -0.79		P_H2 
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		P_N2 
   0.81	   0.81	   0.81	   0.81	   0.81		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.91e-01	-7.91e-01	-7.91e-01		P_H2 
  -1.35e-01	-1.35e-01	-1.35e-01		P_N2 
   8.13e-01	 8.13e-01	 8.13e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.79	  -0.79	  -0.79		P_H2 
  -0.13	  -0.13	  -0.13		P_N2 
   0.81	   0.81	   0.81		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-5.07e-01	-5.07e-01	-5.07e-01	-5.07e-01	-5.07e-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   	
  -5.07e-01	-5.07e-01	-5.07e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.51	  -0.51	  -0.51		E1

    
Progress : [================================================>>                                                  ]
Ratio    :   196/  401; Percent :  48.87%; Used Time :      00:05:34; Left Time :      00:05:57

D:\CATKINAS\Examples/result_curve/par1/data139.mat

Run the sample 140 now @ E1/eV: -0.61 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.134    0.997   -0.863    1.211    0.997    0.214    1.19e+04   4.80e+05   2.48e-02    TST     TST
(2):N2+2#<->2N#         0.588    1.808   -1.220    2.093    1.808    0.284    2.99e-03   4.02e-01   7.44e-03    TST     TST
(3):N#+H#<->NH#+#       1.427    1.515   -0.088    1.427    1.515   -0.088    2.89e+02   6.28e+01   4.60e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.585    1.760   -0.175    1.585    1.760   -0.175    1.91e+01   9.26e-01   2.06e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.973    0.285    1.688    1.973    1.861    0.113    2.34e-02   1.63e-01   1.44e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.119. Damped up, return with the residue |dy/dt| ~= 10^-0001, |dlog(y)/dt| ~= 10^00010.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.448
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
Q_H      =   1.0937198919e-01
Q_N      =   4.5043138947e-03
Q_NH     =   2.8093352667e-02
Q_NH2    =   7.7790408743e-01
Q_v      =   8.0126256826e-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    :    5.7378979922701310e+03     5.7378965760846095e+03     1.4161855208444283e-03     9.9999975318740020e-01    (1):H2+2#<->2H#         1.211    0.214    2.244   1.19e+04   4.80e+05   2.48e-02 
2    :    4.8022512216320081e-04     8.1632818817247147e-06     4.7206184028147615e-04     1.6998864709436186e-02    (2):N2+2#<->2N#         2.093    0.284    2.244   2.99e-03   4.02e-01   7.44e-03 
3    :    1.4234354433295721e-01     1.4139942065239425e-01     9.4412368056295229e-04     9.9336728837976285e-01    (3):N#+H#<->NH#+#       1.427   -0.088    2.244   2.89e+02   6.28e+01   4.60e+00 
4    :    5.8685956122484971e-02     5.7741832441922020e-02     9.4412368056295229e-04     9.8391227232299927e-01    (4):NH#+H#<->NH2#+#     1.585   -0.175    2.244   1.91e+01   9.26e-01   2.06e+01 
5    :    1.9887131725955672e-03     1.0445894920326150e-03     9.4412368056295229e-04     5.2525899985329205e-01    (5):NH2#+H#<->NH3+2#    1.973    0.113    2.244   2.34e-02   1.63e-01   1.44e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4161855208444283e-03	   -4.7206184028147615e-04	    9.4412368056295229e-04	
Eapp : 	                     2.244	                     2.244	                     2.244	

Elapsed time: 00:00:02.876. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.85e-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: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.26e-01	2.26e-01	2.26e-01	2.26e-01	2.26e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
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: 00:00:00.049. 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-03	1.17e-03	1.17e-03	1.17e-03	1.17e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
7.73e-01	7.73e-01	7.73e-01	7.73e-01	7.73e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.23	   0.23	   0.23	   0.23	   0.23		(2):N2+2#<->2N#     
   0.00	   0.00	   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   	
   1.85e-07	 1.85e-07	 1.85e-07		(1):H2+2#<->2H#     
   2.26e-01	 2.26e-01	 2.26e-01		(2):N2+2#<->2N#     
   1.12e-04	 1.12e-04	 1.12e-04		(3):N#+H#<->NH#+#   
   1.17e-03	 1.17e-03	 1.17e-03		(4):NH#+H#<->NH2#+# 
   7.73e-01	 7.73e-01	 7.73e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.23	   0.23	   0.23		(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: 00:00:00.048. 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-01	-2.19e-01	-2.19e-01	-2.19e-01	-2.19e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-9.01e-03	-9.01e-03	-9.01e-03	-9.01e-03	-9.01e-03	
Calculate the degree of rate control of intermediate of species (Q_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
-5.62e-02	-5.62e-02	-5.62e-02	-5.62e-02	-5.62e-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
-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: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.60e-01	-1.60e-01	-1.60e-01	-1.60e-01	-1.60e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		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 
  -1.56	  -1.56	  -1.56	  -1.56	  -1.56		Q_NH2
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.19e-01	-2.19e-01	-2.19e-01		Q_H  
  -9.01e-03	-9.01e-03	-9.01e-03		Q_N  
  -5.62e-02	-5.62e-02	-5.62e-02		Q_NH 
  -1.56e+00	-1.56e+00	-1.56e+00		Q_NH2
  -1.60e-01	-1.60e-01	-1.60e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.22	  -0.22	  -0.22		Q_H  
  -0.06	  -0.06	  -0.06		Q_NH 
  -1.56	  -1.56	  -1.56		Q_NH2
  -0.16	  -0.16	  -0.16		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
-7.49e-01	-7.49e-01	-7.49e-01	-7.49e-01	-7.49e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-2.30e-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: 00:00:00.053. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.75	  -0.75	  -0.75	  -0.75	  -0.75		P_H2 
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		P_N2 
   0.85	   0.85	   0.85	   0.85	   0.85		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.49e-01	-7.49e-01	-7.49e-01		P_H2 
  -2.30e-01	-2.30e-01	-2.30e-01		P_N2 
   8.55e-01	 8.55e-01	 8.55e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.75	  -0.75	  -0.75		P_H2 
  -0.23	  -0.23	  -0.23		P_N2 
   0.85	   0.85	   0.85		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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    :   308/  401; Percent :  76.80%; Used Time :      00:08:26; Left Time :      00:02:36

D:\CATKINAS\Examples/result_curve/par1/data140.mat

Run the sample 141 now @ E1/eV: -0.6 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.136    0.996   -0.860    1.213    0.996    0.217    1.16e+04   4.91e+05   2.36e-02    TST     TST
(2):N2+2#<->2N#         0.604    1.804   -1.200    2.108    1.804    0.304    2.29e-03   4.34e-01   5.27e-03    TST     TST
(3):N#+H#<->NH#+#       1.427    1.517   -0.090    1.427    1.517   -0.090    2.91e+02   6.16e+01   4.72e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.583    1.763   -0.180    1.583    1.763   -0.180    1.97e+01   8.86e-01   2.23e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.971    0.291    1.680    1.971    1.867    0.104    2.45e-02   1.47e-01   1.66e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.093. Time's up, return with the residue |dy/dt| ~= 10^-0004, |dlog(y)/dt| ~= 10^00000.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.366
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
Q_H      =   1.2513848045e-01
Q_N      =   4.1271149290e-03
Q_NH     =   2.5740671634e-02
Q_NH2    =   7.5091479937e-01
Q_v      =   9.4078933619e-02
Elapsed time: 00:00:00.041. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6923048488286277e+03     7.6923033533287562e+03     1.4954998711804975e-03     9.9999980558494483e-01    (1):H2+2#<->2H#         1.213    0.217    2.247   1.16e+04   4.91e+05   2.36e-02 
2    :    5.0589345746746082e-04     7.3935004072949698e-06     4.9849995706016583e-04     1.4614738139345322e-02    (2):N2+2#<->2N#         2.108    0.304    2.247   2.29e-03   4.34e-01   5.27e-03 
3    :    1.5023149142719189e-01     1.4923449151307155e-01     9.9699991412033166e-04     9.9336357574135170e-01    (3):N#+H#<->NH#+#       1.427   -0.090    2.247   2.91e+02   6.16e+01   4.72e+00 
4    :    6.3610020543476739e-02     6.2613020629356420e-02     9.9699991412033166e-04     9.8432637019133029e-01    (4):NH#+H#<->NH2#+#     1.583   -0.180    2.247   1.97e+01   8.86e-01   2.23e+01 
5    :    2.2985490235204343e-03     1.3015491094001028e-03     9.9699991412033166e-04     5.6624814005779323e-01    (5):NH2#+H#<->NH3+2#    1.971    0.104    2.247   2.45e-02   1.47e-01   1.66e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4954998711804975e-03	   -4.9849995706016583e-04	    9.9699991412033166e-04	
Eapp : 	                     2.247	                     2.247	                     2.247	

Elapsed time: 00:00:04.416. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.37e-07	1.37e-07	1.37e-07	1.37e-07	1.37e-07	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.030. 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-01	3.18e-01	3.18e-01	3.18e-01	3.18e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
1.17e-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: 00:00:00.039. 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-03	1.08e-03	1.08e-03	1.08e-03	1.08e-03	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.037. 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-01	6.81e-01	6.81e-01	6.81e-01	6.81e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.32	   0.32	   0.32	   0.32	   0.32		(2):N2+2#<->2N#     
   0.00	   0.00	   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   	
   1.37e-07	 1.37e-07	 1.37e-07		(1):H2+2#<->2H#     
   3.18e-01	 3.18e-01	 3.18e-01		(2):N2+2#<->2N#     
   1.17e-04	 1.17e-04	 1.17e-04		(3):N#+H#<->NH#+#   
   1.08e-03	 1.08e-03	 1.08e-03		(4):NH#+H#<->NH2#+# 
   6.81e-01	 6.81e-01	 6.81e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.32	   0.32	   0.32		(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: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.50e-01	-2.50e-01	-2.50e-01	-2.50e-01	-2.50e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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: 00:00:00.041. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.15e-02	-5.15e-02	-5.15e-02	-5.15e-02	-5.15e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.036. 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 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
-1.88e-01	-1.88e-01	-1.88e-01	-1.88e-01	-1.88e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		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 
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		Q_NH2
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.50e-01	-2.50e-01	-2.50e-01		Q_H  
  -8.25e-03	-8.25e-03	-8.25e-03		Q_N  
  -5.15e-02	-5.15e-02	-5.15e-02		Q_NH 
  -1.50e+00	-1.50e+00	-1.50e+00		Q_NH2
  -1.88e-01	-1.88e-01	-1.88e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		Q_H  
  -0.05	  -0.05	  -0.05		Q_NH 
  -1.50	  -1.50	  -1.50		Q_NH2
  -0.19	  -0.19	  -0.19		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.031. 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: 00:00:00.029. 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	
Calculate the degree of rate control of pressure of species (P_NH3)
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
8.89e-01	8.89e-01	8.89e-01	8.89e-01	8.89e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.70	  -0.70	  -0.70	  -0.70	  -0.70		P_H2 
  -0.32	  -0.32	  -0.32	  -0.32	  -0.32		P_N2 
   0.89	   0.89	   0.89	   0.89	   0.89		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.03e-01	-7.03e-01	-7.03e-01		P_H2 
  -3.23e-01	-3.23e-01	-3.23e-01		P_N2 
   8.89e-01	 8.89e-01	 8.89e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.70	  -0.70	  -0.70		P_H2 
  -0.32	  -0.32	  -0.32		P_N2 
   0.89	   0.89	   0.89		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.030. 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-01	-2.52e-01	-2.52e-01	-2.52e-01	-2.52e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.52e-01	-2.52e-01	-2.52e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		E1

    
Progress : [==================================================================================================>>]
Ratio    :   395/  401; Percent :  98.50%; Used Time :      00:10:38; Left Time :      00:00:09

D:\CATKINAS\Examples/result_curve/par1/data141.mat

Run the sample 142 now @ E1/eV: -0.59 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.137    0.994   -0.857    1.215    0.994    0.220    1.13e+04   5.03e+05   2.24e-02    TST     TST
(2):N2+2#<->2N#         0.620    1.800   -1.180    2.124    1.800    0.324    1.75e-03   4.68e-01   3.73e-03    TST     TST
(3):N#+H#<->NH#+#       1.426    1.518   -0.091    1.426    1.518   -0.091    2.93e+02   6.05e+01   4.84e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.581    1.765   -0.185    1.581    1.765   -0.185    2.04e+01   8.48e-01   2.41e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.968    0.297    1.672    1.968    1.873    0.096    2.56e-02   1.33e-01   1.93e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.797. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.133
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
Q_H      =   1.4165057068e-01
Q_N      =   3.7650875750e-03
Q_NH     =   2.3483708757e-02
Q_NH2    =   7.2181763388e-01
Q_v      =   1.0928299911e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0093586903681657e+04     1.0093585358720724e+04     1.5449609323742834e-03     9.9999984693638178e-01    (1):H2+2#<->2H#         1.215    0.220    2.250   1.13e+04   5.03e+05   2.24e-02 
2    :    5.2162527351546555e-04     6.6382960573711453e-06     5.1498697745809444e-04     1.2726177956510244e-02    (2):N2+2#<->2N#         2.124    0.324    2.250   1.75e-03   4.68e-01   3.73e-03 
3    :    1.5618433449263233e-01     1.5515436053771614e-01     1.0299739549161889e-03     9.9340539524490679e-01    (3):N#+H#<->NH#+#       1.426   -0.091    2.250   2.93e+02   6.05e+01   4.84e+00 
4    :    6.7918811893213138e-02     6.6888837938296947e-02     1.0299739549161889e-03     9.8483521831130394e-01    (4):NH#+H#<->NH2#+#     1.581   -0.185    2.250   2.04e+01   8.48e-01   2.41e+01 
5    :    2.6172806252485301e-03     1.5873066703323410e-03     1.0299739549161889e-03     6.0647171534447697e-01    (5):NH2#+H#<->NH3+2#    1.968    0.096    2.250   2.56e-02   1.33e-01   1.93e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5449609323742834e-03	   -5.1498697745809444e-04	    1.0299739549161889e-03	
Eapp : 	                     2.250	                     2.250	                     2.250	

Elapsed time: 00:00:02.669. Try numeric 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
1.00e-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: 00:00:00.048. 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-01	4.06e-01	4.06e-01	4.06e-01	4.06e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
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: 00:00:00.048. 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-04	9.83e-04	9.83e-04	9.83e-04	9.83e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
5.93e-01	5.93e-01	5.93e-01	5.93e-01	5.93e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.41	   0.41	   0.41	   0.41	   0.41		(2):N2+2#<->2N#     
   0.00	   0.00	   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-07	 1.00e-07	 1.00e-07		(1):H2+2#<->2H#     
   4.06e-01	 4.06e-01	 4.06e-01		(2):N2+2#<->2N#     
   1.19e-04	 1.19e-04	 1.19e-04		(3):N#+H#<->NH#+#   
   9.83e-04	 9.83e-04	 9.83e-04		(4):NH#+H#<->NH2#+# 
   5.93e-01	 5.93e-01	 5.93e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.41	   0.41	   0.41		(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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.83e-01	-2.83e-01	-2.83e-01	-2.83e-01	-2.83e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-7.53e-03	-7.53e-03	-7.53e-03	-7.53e-03	-7.53e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-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: 00:00:00.051. 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 intermediate of species (Q_v)
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
-2.19e-01	-2.19e-01	-2.19e-01	-2.19e-01	-2.19e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		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 
  -1.44	  -1.44	  -1.44	  -1.44	  -1.44		Q_NH2
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.83e-01	-2.83e-01	-2.83e-01		Q_H  
  -7.53e-03	-7.53e-03	-7.53e-03		Q_N  
  -4.70e-02	-4.70e-02	-4.70e-02		Q_NH 
  -1.44e+00	-1.44e+00	-1.44e+00		Q_NH2
  -2.19e-01	-2.19e-01	-2.19e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.28	  -0.28	  -0.28		Q_H  
  -0.05	  -0.05	  -0.05		Q_NH 
  -1.44	  -1.44	  -1.44		Q_NH2
  -0.22	  -0.22	  -0.22		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.54e-01	-6.54e-01	-6.54e-01	-6.54e-01	-6.54e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-4.11e-01	-4.11e-01	-4.11e-01	-4.11e-01	-4.11e-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
9.14e-01	9.14e-01	9.14e-01	9.14e-01	9.14e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.65	  -0.65	  -0.65	  -0.65	  -0.65		P_H2 
  -0.41	  -0.41	  -0.41	  -0.41	  -0.41		P_N2 
   0.91	   0.91	   0.91	   0.91	   0.91		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.54e-01	-6.54e-01	-6.54e-01		P_H2 
  -4.11e-01	-4.11e-01	-4.11e-01		P_N2 
   9.14e-01	 9.14e-01	 9.14e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.65	  -0.65	  -0.65		P_H2 
  -0.41	  -0.41	  -0.41		P_N2 
   0.91	   0.91	   0.91		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-1.26e-01	-1.26e-01	-1.26e-01	-1.26e-01	-1.26e-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   	
  -1.26e-01	-1.26e-01	-1.26e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		E1

    
Progress : [==============================================================================>>                    ]
Ratio    :   313/  401; Percent :  78.05%; Used Time :      00:08:36; Left Time :      00:02:28

D:\CATKINAS\Examples/result_curve/par1/data142.mat

Run the sample 143 now @ E1/eV: -0.58 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.139    0.993   -0.854    1.216    0.993    0.223    1.10e+04   5.15e+05   2.13e-02    TST     TST
(2):N2+2#<->2N#         0.635    1.795   -1.160    2.139    1.795    0.344    1.34e-03   5.05e-01   2.64e-03    TST     TST
(3):N#+H#<->NH#+#       1.426    1.519   -0.093    1.426    1.519   -0.093    2.95e+02   5.93e+01   4.97e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.579    1.768   -0.189    1.579    1.768   -0.189    2.11e+01   8.11e-01   2.60e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.966    0.303    1.663    1.966    1.879    0.087    2.68e-02   1.20e-01   2.23e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.722. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00012.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.061
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
Q_H      =   1.5865579783e-01
Q_N      =   3.4201865655e-03
Q_NH     =   2.1334313949e-02
Q_NH2    =   6.9098005519e-01
Q_v      =   1.2560964646e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2967459621956712e+04     1.2967458059893877e+04     1.5620628349083481e-03     9.9999987953979574e-01    (1):H2+2#<->2H#         1.216    0.223    2.254   1.10e+04   5.15e+05   2.13e-02 
2    :    5.2659717677471104e-04     5.9095651385949438e-06     5.2068761163611603e-04     1.1222173986555907e-02    (2):N2+2#<->2N#         2.139    0.344    2.254   1.34e-03   5.05e-01   2.64e-03 
3    :    1.5998170707010309e-01     1.5894033184683087e-01     1.0413752232722321e-03     9.9349066063649449e-01    (3):N#+H#<->NH#+#       1.426   -0.093    2.254   2.95e+02   5.93e+01   4.97e+00 
4    :    7.1454564515917265e-02     7.0413189292645034e-02     1.0413752232722321e-03     9.8542605038142450e-01    (4):NH#+H#<->NH2#+#     1.579   -0.189    2.254   2.11e+01   8.11e-01   2.60e+01 
5    :    2.9366904934357441e-03     1.8953152701635121e-03     1.0413752232722321e-03     6.4539156387097218e-01    (5):NH2#+H#<->NH3+2#    1.966    0.087    2.254   2.68e-02   1.20e-01   2.23e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5620628349083481e-03	   -5.2068761163611603e-04	    1.0413752232722321e-03	
Eapp : 	                     2.254	                     2.254	                     2.254	

Elapsed time: 00:00:02.555. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
7.24e-08	7.24e-08	7.24e-08	7.24e-08	7.24e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
4.88e-01	4.88e-01	4.88e-01	4.88e-01	4.88e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.81e-04	8.81e-04	8.81e-04	8.81e-04	8.81e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
5.11e-01	5.11e-01	5.11e-01	5.11e-01	5.11e-01	
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#+# 
   0.51	   0.51	   0.51	   0.51	   0.51		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.24e-08	 7.24e-08	 7.24e-08		(1):H2+2#<->2H#     
   4.88e-01	 4.88e-01	 4.88e-01		(2):N2+2#<->2N#     
   1.17e-04	 1.17e-04	 1.17e-04		(3):N#+H#<->NH#+#   
   8.81e-04	 8.81e-04	 8.81e-04		(4):NH#+H#<->NH2#+# 
   5.11e-01	 5.11e-01	 5.11e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.49	   0.49	   0.49		(2):N2+2#<->2N#     
   0.51	   0.51	   0.51		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.17e-01	-3.17e-01	-3.17e-01	-3.17e-01	-3.17e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_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
-4.27e-02	-4.27e-02	-4.27e-02	-4.27e-02	-4.27e-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
-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.51e-01	-2.51e-01	-2.51e-01	-2.51e-01	-2.51e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.32	  -0.32	  -0.32	  -0.32	  -0.32		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH 
  -1.38	  -1.38	  -1.38	  -1.38	  -1.38		Q_NH2
  -0.25	  -0.25	  -0.25	  -0.25	  -0.25		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.17e-01	-3.17e-01	-3.17e-01		Q_H  
  -6.84e-03	-6.84e-03	-6.84e-03		Q_N  
  -4.27e-02	-4.27e-02	-4.27e-02		Q_NH 
  -1.38e+00	-1.38e+00	-1.38e+00		Q_NH2
  -2.51e-01	-2.51e-01	-2.51e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.32	  -0.32	  -0.32		Q_H  
  -0.04	  -0.04	  -0.04		Q_NH 
  -1.38	  -1.38	  -1.38		Q_NH2
  -0.25	  -0.25	  -0.25		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.01e-01	-6.01e-01	-6.01e-01	-6.01e-01	-6.01e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.088. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.30e-01	9.30e-01	9.30e-01	9.30e-01	9.30e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.60	  -0.60	  -0.60	  -0.60	  -0.60		P_H2 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_N2 
   0.93	   0.93	   0.93	   0.93	   0.93		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.01e-01	-6.01e-01	-6.01e-01		P_H2 
  -4.93e-01	-4.93e-01	-4.93e-01		P_N2 
   9.30e-01	 9.30e-01	 9.30e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.60	  -0.60	  -0.60		P_H2 
  -0.49	  -0.49	  -0.49		P_N2 
   0.93	   0.93	   0.93		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
-2.70e-03	-2.70e-03	-2.70e-03	-2.70e-03	-2.70e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.70e-03	-2.70e-03	-2.70e-03		E1
Simplification : 
  gas01	  gas02	  gas03	

    
Progress : [==============================================================================>>                    ]
Ratio    :   315/  401; Percent :  78.55%; Used Time :      00:08:38; Left Time :      00:02:24

D:\CATKINAS\Examples/result_curve/par1/data143.mat

Run the sample 144 now @ E1/eV: -0.57 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.140    0.991   -0.851    1.218    0.991    0.226    1.07e+04   5.28e+05   2.02e-02    TST     TST
(2):N2+2#<->2N#         0.651    1.791   -1.140    2.155    1.791    0.364    1.02e-03   5.45e-01   1.87e-03    TST     TST
(3):N#+H#<->NH#+#       1.425    1.520   -0.095    1.425    1.520   -0.095    2.97e+02   5.82e+01   5.10e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.577    1.770   -0.194    1.577    1.770   -0.194    2.18e+01   7.76e-01   2.81e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.963    0.308    1.655    1.963    1.884    0.079    2.80e-02   1.09e-01   2.58e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.912. Damped up, return with the residue |dy/dt| ~= 10^-0001, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.196
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
Q_H      =   1.7589100607e-01
Q_N      =   3.0940920902e-03
Q_NH     =   1.9302648691e-02
Q_NH2    =   6.5880856095e-01
Q_v      =   1.4290369221e-01
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.6321663462712451e+04     1.6321661915866036e+04     1.5468464149114446e-03     9.9999990522740412e-01    (1):H2+2#<->2H#         1.218    0.226    2.258   1.07e+04   5.28e+05   2.02e-02 
2    :    5.2083308482746261e-04     5.2176131903143767e-06     5.1561547163714815e-04     1.0017822105219806e-02    (2):N2+2#<->2N#         2.155    0.364    2.258   1.02e-03   5.45e-01   1.87e-03 
3    :    1.6153326558252790e-01     1.6050203463925358e-01     1.0312309432742963e-03     9.9361598405408680e-01    (3):N#+H#<->NH#+#       1.425   -0.095    2.258   2.97e+02   5.82e+01   5.10e+00 
4    :    7.4104770883254525e-02     7.3073539939980239e-02     1.0312309432742963e-03     9.8608414909076625e-01    (4):NH#+H#<->NH2#+#     1.577   -0.194    2.258   2.18e+01   7.76e-01   2.81e+01 
5    :    3.2484174080483546e-03     2.2171864647740585e-03     1.0312309432742963e-03     6.8254358546432659e-01    (5):NH2#+H#<->NH3+2#    1.963    0.079    2.258   2.80e-02   1.09e-01   2.58e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5468464149114446e-03	   -5.1561547163714815e-04	    1.0312309432742963e-03	
Eapp : 	                     2.258	                     2.258	                     2.258	

Elapsed time: 00:00:02.665. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
5.19e-08	5.19e-08	5.19e-08	5.19e-08	5.19e-08	
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
5.63e-01	5.63e-01	5.63e-01	5.63e-01	5.63e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
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: 00:00:00.048. 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-04	7.80e-04	7.80e-04	7.80e-04	7.80e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.36e-01	4.36e-01	4.36e-01	4.36e-01	4.36e-01	
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#+# 
   0.44	   0.44	   0.44	   0.44	   0.44		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.19e-08	 5.19e-08	 5.19e-08		(1):H2+2#<->2H#     
   5.63e-01	 5.63e-01	 5.63e-01		(2):N2+2#<->2N#     
   1.12e-04	 1.12e-04	 1.12e-04		(3):N#+H#<->NH#+#   
   7.80e-04	 7.80e-04	 7.80e-04		(4):NH#+H#<->NH2#+# 
   4.36e-01	 4.36e-01	 4.36e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.56	   0.56	   0.56		(2):N2+2#<->2N#     
   0.44	   0.44	   0.44		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.52e-01	-3.52e-01	-3.52e-01	-3.52e-01	-3.52e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-6.19e-03	-6.19e-03	-6.19e-03	-6.19e-03	-6.19e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.86e-02	-3.86e-02	-3.86e-02	-3.86e-02	-3.86e-02	
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
-1.32e+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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.86e-01	-2.86e-01	-2.86e-01	-2.86e-01	-2.86e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.35	  -0.35	  -0.35	  -0.35	  -0.35		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH 
  -1.32	  -1.32	  -1.32	  -1.32	  -1.32		Q_NH2
  -0.29	  -0.29	  -0.29	  -0.29	  -0.29		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.52e-01	-3.52e-01	-3.52e-01		Q_H  
  -6.19e-03	-6.19e-03	-6.19e-03		Q_N  
  -3.86e-02	-3.86e-02	-3.86e-02		Q_NH 
  -1.32e+00	-1.32e+00	-1.32e+00		Q_NH2
  -2.86e-01	-2.86e-01	-2.86e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.35	  -0.35	  -0.35		Q_H  
  -0.04	  -0.04	  -0.04		Q_NH 
  -1.32	  -1.32	  -1.32		Q_NH2
  -0.29	  -0.29	  -0.29		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.047. 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-01	-5.47e-01	-5.47e-01	-5.47e-01	-5.47e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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 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
9.37e-01	9.37e-01	9.37e-01	9.37e-01	9.37e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.55	  -0.55	  -0.55	  -0.55	  -0.55		P_H2 
  -0.57	  -0.57	  -0.57	  -0.57	  -0.57		P_N2 
   0.94	   0.94	   0.94	   0.94	   0.94		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.47e-01	-5.47e-01	-5.47e-01		P_H2 
  -5.69e-01	-5.69e-01	-5.69e-01		P_N2 
   9.37e-01	 9.37e-01	 9.37e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.55	  -0.55	  -0.55		P_H2 
  -0.57	  -0.57	  -0.57		P_N2 
   0.94	   0.94	   0.94		P_NH3

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
1.15e-01	1.15e-01	1.15e-01	1.15e-01	1.15e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.12	   0.12	   0.12	   0.12	   0.12		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.15e-01	 1.15e-01	 1.15e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.12	   0.12	   0.12		E1

    
Progress : [==================================>>                                                                ]
Ratio    :   139/  401; Percent :  34.66%; Used Time :      00:04:07; Left Time :      00:07:55

D:\CATKINAS\Examples/result_curve/par1/data144.mat

Run the sample 145 now @ E1/eV: -0.56 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.142    0.990   -0.848    1.219    0.990    0.229    1.04e+04   5.40e+05   1.92e-02    TST     TST
(2):N2+2#<->2N#         0.666    1.786   -1.120    2.171    1.786    0.384    7.80e-04   5.88e-01   1.33e-03    TST     TST
(3):N#+H#<->NH#+#       1.425    1.521   -0.096    1.425    1.521   -0.096    2.99e+02   5.71e+01   5.23e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.575    1.773   -0.198    1.575    1.773   -0.198    2.26e+01   7.43e-01   3.04e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.960    0.314    1.646    1.960    1.890    0.070    2.93e-02   9.81e-02   2.99e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.047. Damped up, return with the residue |dy/dt| ~= 10^-0007, |dlog(y)/dt| ~= 10^00008.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.356
Elapsed time: 00:00:00.153. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.9309818698e-01
Q_N      =   2.7880956351e-03
Q_NH     =   1.7396492375e-02
Q_NH2    =   6.2572281937e-01
Q_v      =   1.6099440563e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0145019438382249e+04     2.0145017936671866e+04     1.5017103856385554e-03     9.9999992545500438e-01    (1):H2+2#<->2H#         1.219    0.229    2.262   1.04e+04   5.40e+05   1.92e-02 
2    :    5.0514069701223737e-04     4.5705684660522277e-06     5.0057012854618518e-04     9.0481097505820292e-03    (2):N2+2#<->2N#         2.171    0.384    2.262   7.80e-04   5.88e-01   1.33e-03 
3    :    1.6087608499432965e-01     1.5987494473723729e-01     1.0011402570923704e-03     9.9377694790914595e-01    (3):N#+H#<->NH#+#       1.425   -0.096    2.262   2.99e+02   5.71e+01   5.23e+00 
4    :    7.5808132514021298e-02     7.4806992256928925e-02     1.0011402570923704e-03     9.8679376177869571e-01    (4):NH#+H#<->NH2#+#     1.575   -0.198    2.262   2.26e+01   7.43e-01   3.04e+01 
5    :    3.5445523576571364e-03     2.5434121005647658e-03     1.0011402570923704e-03     7.1755523516822872e-01    (5):NH2#+H#<->NH3+2#    1.960    0.070    2.262   2.93e-02   9.81e-02   2.99e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5017103856385554e-03	   -5.0057012854618518e-04	    1.0011402570923704e-03	
Eapp : 	                     2.262	                     2.262	                     2.262	

Elapsed time: 00:00:02.831. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
3.67e-08	3.67e-08	3.67e-08	3.67e-08	3.67e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
6.31e-01	6.31e-01	6.31e-01	6.31e-01	6.31e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
1.06e-04	1.06e-04	1.06e-04	1.06e-04	1.06e-04	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
6.84e-04	6.84e-04	6.84e-04	6.84e-04	6.84e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.68e-01	3.68e-01	3.68e-01	3.68e-01	3.68e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.63	   0.63	   0.63	   0.63	   0.63		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.37	   0.37	   0.37	   0.37	   0.37		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.67e-08	 3.67e-08	 3.67e-08		(1):H2+2#<->2H#     
   6.31e-01	 6.31e-01	 6.31e-01		(2):N2+2#<->2N#     
   1.06e-04	 1.06e-04	 1.06e-04		(3):N#+H#<->NH#+#   
   6.84e-04	 6.84e-04	 6.84e-04		(4):NH#+H#<->NH2#+# 
   3.68e-01	 3.68e-01	 3.68e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.63	   0.63	   0.63		(2):N2+2#<->2N#     
   0.37	   0.37	   0.37		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.86e-01	-3.86e-01	-3.86e-01	-3.86e-01	-3.86e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.58e-03	-5.58e-03	-5.58e-03	-5.58e-03	-5.58e-03	
Calculate the degree of rate control of intermediate of species (Q_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
-3.48e-02	-3.48e-02	-3.48e-02	-3.48e-02	-3.48e-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
-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-3.22e-01	-3.22e-01	-3.22e-01	-3.22e-01	-3.22e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.39	  -0.39	  -0.39	  -0.39	  -0.39		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH 
  -1.25	  -1.25	  -1.25	  -1.25	  -1.25		Q_NH2
  -0.32	  -0.32	  -0.32	  -0.32	  -0.32		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.86e-01	-3.86e-01	-3.86e-01		Q_H  
  -5.58e-03	-5.58e-03	-5.58e-03		Q_N  
  -3.48e-02	-3.48e-02	-3.48e-02		Q_NH 
  -1.25e+00	-1.25e+00	-1.25e+00		Q_NH2
  -3.22e-01	-3.22e-01	-3.22e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.39	  -0.39	  -0.39		Q_H  
  -0.03	  -0.03	  -0.03		Q_NH 
  -1.25	  -1.25	  -1.25		Q_NH2
  -0.32	  -0.32	  -0.32		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
-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_N2)
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
-6.37e-01	-6.37e-01	-6.37e-01	-6.37e-01	-6.37e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.052. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		P_H2 
  -0.64	  -0.64	  -0.64	  -0.64	  -0.64		P_N2 
   0.93	   0.93	   0.93	   0.93	   0.93		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.93e-01	-4.93e-01	-4.93e-01		P_H2 
  -6.37e-01	-6.37e-01	-6.37e-01		P_N2 
   9.35e-01	 9.35e-01	 9.35e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.49	  -0.49	  -0.49		P_H2 
  -0.64	  -0.64	  -0.64		P_N2 
   0.93	   0.93	   0.93		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
2.27e-01	2.27e-01	2.27e-01	2.27e-01	2.27e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.23	   0.23	   0.23	   0.23	   0.23		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.27e-01	 2.27e-01	 2.27e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.23	   0.23	   0.23		E1

    
Progress : [===========>>                                                                                       ]
Ratio    :    46/  401; Percent :  11.47%; Used Time :      00:01:47; Left Time :      00:14:04

D:\CATKINAS\Examples/result_curve/par1/data145.mat

Run the sample 146 now @ E1/eV: -0.55 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.144    0.989   -0.845    1.221    0.989    0.232    1.01e+04   5.53e+05   1.82e-02    TST     TST
(2):N2+2#<->2N#         0.682    1.782   -1.100    2.186    1.782    0.404    5.96e-04   6.34e-01   9.39e-04    TST     TST
(3):N#+H#<->NH#+#       1.425    1.522   -0.098    1.425    1.522   -0.098    3.01e+02   5.60e+01   5.37e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.573    1.775   -0.203    1.573    1.775   -0.203    2.33e+01   7.10e-01   3.28e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.958    0.320    1.638    1.958    1.896    0.062    3.07e-02   8.87e-02   3.46e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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^-0004, |dlog(y)/dt| ~= 10^00002.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.494

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.0000e+00, norm(slop): 2.6457e+00; Elapsed time: 00:00:00.769;
  try time: 02, ydiff: 1.9850e+00, norm(slop): 2.7945e+00; Elapsed time: 00:00:00.310;
  try time: 03, ydiff: 2.1931e+00, norm(slop): 2.4078e+00; Elapsed time: 00:00:00.463;
  try time: 04, ydiff: 1.7118e+00, norm(slop): 2.2503e+00; Elapsed time: 00:00:00.435;
  try time: 05, ydiff: 1.7151e+00, norm(slop): 2.0003e+00; Elapsed time: 00:00:00.363;
  try time: 06, ydiff: 1.6212e+00, norm(slop): 1.1489e+00; Elapsed time: 00:00:00.573;
  try time: 07, ydiff: 2.3445e+00, norm(slop): 7.1263e-01; Elapsed time: 00:00:00.530;
  try time: 08, ydiff: 2.4249e-01, norm(slop): 1.3987e-03; Elapsed time: 00:00:00.463;
  try time: 09, ydiff: 8.6195e-14, norm(slop): 3.1030e-14; Elapsed time: 00:00:00.241;
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
Q_H      =   2.1003765804e-01
Q_N      =   2.5030380358e-03
Q_NH     =   1.5620867466e-02
Q_NH2    =   5.9213245649e-01
Q_v      =   1.7970597997e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.4408426326579778e+04     2.4408424895668559e+04     1.4309112176567398e-03     9.9999994137634285e-01    (1):H2+2#<->2H#         1.221    0.232    2.265   1.01e+04   5.53e+05   1.82e-02 
2    :    4.8094451019408134e-04     3.9741043085013806e-06     4.7697040588557998e-04     8.2631243818495036e-03    (2):N2+2#<->2N#         2.186    0.404    2.265   5.96e-04   6.34e-01   9.39e-04 
3    :    1.5815785433095064e-01     1.5720391351917948e-01     9.5394081177115997e-04     9.9396842593871437e-01    (3):N#+H#<->NH#+#       1.425   -0.098    2.265   3.01e+02   5.60e+01   5.37e+00 
4    :    7.6554109226956560e-02     7.5600168415185395e-02     9.5394081177115997e-04     9.8753899925942512e-01    (4):NH#+H#<->NH2#+#     1.573   -0.203    2.265   2.33e+01   7.10e-01   3.28e+01 
5    :    3.8181192114919928e-03     2.8641783997208330e-03     9.5394081177115997e-04     7.5015426210372516e-01    (5):NH2#+H#<->NH3+2#    1.958    0.062    2.265   3.07e-02   8.87e-02   3.46e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4309112176567398e-03	   -4.7697040588557998e-04	    9.5394081177115997e-04	
Eapp : 	                     2.265	                     2.265	                     2.265	

Elapsed time: 00:00:09.036. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.57e-08	2.57e-08	2.57e-08	2.57e-08	2.57e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
6.92e-01	6.92e-01	6.92e-01	6.92e-01	6.92e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
9.97e-05	9.97e-05	9.97e-05	9.97e-05	9.97e-05	
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
5.94e-04	5.94e-04	5.94e-04	5.94e-04	5.94e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.08e-01	3.08e-01	3.08e-01	3.08e-01	3.08e-01	
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#+# 
   0.31	   0.31	   0.31	   0.31	   0.31		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.57e-08	 2.57e-08	 2.57e-08		(1):H2+2#<->2H#     
   6.92e-01	 6.92e-01	 6.92e-01		(2):N2+2#<->2N#     
   9.97e-05	 9.97e-05	 9.97e-05		(3):N#+H#<->NH#+#   
   5.94e-04	 5.94e-04	 5.94e-04		(4):NH#+H#<->NH2#+# 
   3.08e-01	 3.08e-01	 3.08e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.69	   0.69	   0.69		(2):N2+2#<->2N#     
   0.31	   0.31	   0.31		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.20e-01	-4.20e-01	-4.20e-01	-4.20e-01	-4.20e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.01e-03	-5.01e-03	-5.01e-03	-5.01e-03	-5.01e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-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_NH2)
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
-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	-1.18e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-3.59e-01	-3.59e-01	-3.59e-01	-3.59e-01	-3.59e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.42	  -0.42	  -0.42	  -0.42	  -0.42		Q_H  
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_N  
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH 
  -1.18	  -1.18	  -1.18	  -1.18	  -1.18		Q_NH2
  -0.36	  -0.36	  -0.36	  -0.36	  -0.36		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.20e-01	-4.20e-01	-4.20e-01		Q_H  
  -5.01e-03	-5.01e-03	-5.01e-03		Q_N  
  -3.12e-02	-3.12e-02	-3.12e-02		Q_NH 
  -1.18e+00	-1.18e+00	-1.18e+00		Q_NH2
  -3.59e-01	-3.59e-01	-3.59e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.42	  -0.42	  -0.42		Q_H  
  -0.03	  -0.03	  -0.03		Q_NH 
  -1.18	  -1.18	  -1.18		Q_NH2
  -0.36	  -0.36	  -0.36		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
-4.38e-01	-4.38e-01	-4.38e-01	-4.38e-01	-4.38e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-6.97e-01	-6.97e-01	-6.97e-01	-6.97e-01	-6.97e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
9.24e-01	9.24e-01	9.24e-01	9.24e-01	9.24e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.44	  -0.44	  -0.44	  -0.44	  -0.44		P_H2 
  -0.70	  -0.70	  -0.70	  -0.70	  -0.70		P_N2 
   0.92	   0.92	   0.92	   0.92	   0.92		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.38e-01	-4.38e-01	-4.38e-01		P_H2 
  -6.97e-01	-6.97e-01	-6.97e-01		P_N2 
   9.24e-01	 9.24e-01	 9.24e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.44	  -0.44	  -0.44		P_H2 
  -0.70	  -0.70	  -0.70		P_N2 
   0.92	   0.92	   0.92		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
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    :     8/  401; Percent :   1.99%; Used Time :      00:00:44; Left Time :      00:36:49

D:\CATKINAS\Examples/result_curve/par1/data146.mat

Run the sample 147 now @ E1/eV: -0.54 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.145    0.987   -0.842    1.223    0.987    0.235    9.80e+03   5.67e+05   1.73e-02    TST     TST
(2):N2+2#<->2N#         0.698    1.778   -1.080    2.202    1.778    0.424    4.55e-04   6.84e-01   6.65e-04    TST     TST
(3):N#+H#<->NH#+#       1.424    1.523   -0.099    1.424    1.523   -0.099    3.03e+02   5.49e+01   5.51e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.571    1.778   -0.207    1.571    1.778   -0.207    2.41e+01   6.80e-01   3.55e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.955    0.326    1.629    1.955    1.902    0.053    3.21e-02   8.02e-02   4.01e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.141. Time's up, return with the residue |dy/dt| ~= 10^-0004, |dlog(y)/dt| ~= 10^00001.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.499

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.0000e+00, norm(slop): 2.6450e+00; Elapsed time: 00:00:00.789;
  try time: 02, ydiff: 1.9850e+00, norm(slop): 2.7715e+00; Elapsed time: 00:00:00.325;
  try time: 03, ydiff: 2.1824e+00, norm(slop): 2.4160e+00; Elapsed time: 00:00:00.472;
  try time: 04, ydiff: 1.7121e+00, norm(slop): 2.2519e+00; Elapsed time: 00:00:00.441;
  try time: 05, ydiff: 1.7151e+00, norm(slop): 2.0011e+00; Elapsed time: 00:00:00.361;
  try time: 06, ydiff: 1.6241e+00, norm(slop): 1.1581e+00; Elapsed time: 00:00:00.584;
  try time: 07, ydiff: 2.2037e+00, norm(slop): 7.1914e-01; Elapsed time: 00:00:00.544;
  try time: 08, ydiff: 2.2590e-01, norm(slop): 1.2766e-03; Elapsed time: 00:00:00.453;
  try time: 09, ydiff: 1.2234e-13, norm(slop): 6.4323e-14; Elapsed time: 00:00:00.251;
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
Q_H      =   2.2649745557e-01
Q_N      =   2.2392982425e-03
Q_NH     =   1.3977973749e-02
Q_NH2    =   5.5841884893e-01
Q_v      =   1.9886642351e-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    :    2.9067404214665043e+04     2.9067402874774580e+04     1.3398904642445576e-03     9.9999995390402063e-01    (1):H2+2#<->2H#         1.223    0.235    2.269   9.80e+03   5.67e+05   1.73e-02 
2    :    4.5006160510100047e-04     3.4314503528146521e-06     4.4663015474818583e-04     7.6244014462077559e-03    (2):N2+2#<->2N#         2.202    0.424    2.269   4.55e-04   6.84e-01   6.65e-04 
3    :    1.5361086575228677e-01     1.5271760544279039e-01     8.9326030949637167e-04     9.9418491455586977e-01    (3):N#+H#<->NH#+#       1.424   -0.099    2.269   3.03e+02   5.49e+01   5.51e+00 
4    :    7.6377250895000526e-02     7.5483990585504146e-02     8.9326030949637167e-04     9.8830462868159030e-01    (4):NH#+H#<->NH2#+#     1.571   -0.207    2.269   2.41e+01   6.80e-01   3.55e+01 
5    :    4.0633954589521272e-03     3.1701351494557561e-03     8.9326030949637167e-04     7.8016899449734423e-01    (5):NH2#+H#<->NH3+2#    1.955    0.053    2.269   3.21e-02   8.02e-02   4.01e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3398904642445576e-03	   -4.4663015474818583e-04	    8.9326030949637167e-04	
Eapp : 	                     2.269	                     2.269	                     2.269	

Elapsed time: 00:00:09.074. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.77e-08	1.77e-08	1.77e-08	1.77e-08	1.77e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.44e-01	7.44e-01	7.44e-01	7.44e-01	7.44e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
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: 00:00:00.048. 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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.55e-01	2.55e-01	2.55e-01	2.55e-01	2.55e-01	
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#+# 
   0.26	   0.26	   0.26	   0.26	   0.26		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.77e-08	 1.77e-08	 1.77e-08		(1):H2+2#<->2H#     
   7.44e-01	 7.44e-01	 7.44e-01		(2):N2+2#<->2N#     
   9.26e-05	 9.26e-05	 9.26e-05		(3):N#+H#<->NH#+#   
   5.12e-04	 5.12e-04	 5.12e-04		(4):NH#+H#<->NH2#+# 
   2.55e-01	 2.55e-01	 2.55e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.74	   0.74	   0.74		(2):N2+2#<->2N#     
   0.26	   0.26	   0.26		(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
-4.53e-01	-4.53e-01	-4.53e-01	-4.53e-01	-4.53e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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: 00:00:00.047. 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-02	-2.80e-02	-2.80e-02	-2.80e-02	-2.80e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+00	-1.12e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-3.98e-01	-3.98e-01	-3.98e-01	-3.98e-01	-3.98e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.45	  -0.45	  -0.45	  -0.45	  -0.45		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 
  -1.12	  -1.12	  -1.12	  -1.12	  -1.12		Q_NH2
  -0.40	  -0.40	  -0.40	  -0.40	  -0.40		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.53e-01	-4.53e-01	-4.53e-01		Q_H  
  -4.48e-03	-4.48e-03	-4.48e-03		Q_N  
  -2.80e-02	-2.80e-02	-2.80e-02		Q_NH 
  -1.12e+00	-1.12e+00	-1.12e+00		Q_NH2
  -3.98e-01	-3.98e-01	-3.98e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.45	  -0.45	  -0.45		Q_H  
  -0.03	  -0.03	  -0.03		Q_NH 
  -1.12	  -1.12	  -1.12		Q_NH2
  -0.40	  -0.40	  -0.40		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
-3.83e-01	-3.83e-01	-3.83e-01	-3.83e-01	-3.83e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-7.50e-01	-7.50e-01	-7.50e-01	-7.50e-01	-7.50e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
Elapsed time: 00:00:00.052. 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	
  -0.38	  -0.38	  -0.38	  -0.38	  -0.38		P_H2 
  -0.75	  -0.75	  -0.75	  -0.75	  -0.75		P_N2 
   0.91	   0.91	   0.91	   0.91	   0.91		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.83e-01	-3.83e-01	-3.83e-01		P_H2 
  -7.50e-01	-7.50e-01	-7.50e-01		P_N2 
   9.05e-01	 9.05e-01	 9.05e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.38	  -0.38	  -0.38		P_H2 
  -0.75	  -0.75	  -0.75		P_N2 
   0.91	   0.91	   0.91		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
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    :     7/  401; Percent :   1.74%; Used Time :      00:00:44; Left Time :      00:42:10

D:\CATKINAS\Examples/result_curve/par1/data147.mat

Run the sample 148 now @ E1/eV: -0.53 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.147    0.986   -0.839    1.224    0.986    0.238    9.53e+03   5.80e+05   1.64e-02    TST     TST
(2):N2+2#<->2N#         0.713    1.773   -1.060    2.217    1.773    0.444    3.48e-04   7.38e-01   4.71e-04    TST     TST
(3):N#+H#<->NH#+#       1.424    1.524   -0.101    1.424    1.524   -0.101    3.05e+02   5.39e+01   5.66e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.569    1.781   -0.211    1.569    1.781   -0.211    2.49e+01   6.50e-01   3.84e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.952    0.332    1.621    1.952    1.908    0.045    3.36e-02   7.24e-02   4.64e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.980. Damped up, return with the residue |dy/dt| ~= 10^-0003, |dlog(y)/dt| ~= 10^00010.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.266

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.0000e+00, norm(slop): 2.6444e+00; Elapsed time: 00:00:00.717;
  try time: 02, ydiff: 1.9850e+00, norm(slop): 2.7492e+00; Elapsed time: 00:00:00.311;
  try time: 03, ydiff: 2.1722e+00, norm(slop): 2.4238e+00; Elapsed time: 00:00:00.438;
  try time: 04, ydiff: 1.7123e+00, norm(slop): 2.2535e+00; Elapsed time: 00:00:00.411;
  try time: 05, ydiff: 1.7152e+00, norm(slop): 2.0020e+00; Elapsed time: 00:00:00.352;
  try time: 06, ydiff: 1.6274e+00, norm(slop): 1.1694e+00; Elapsed time: 00:00:00.545;
  try time: 07, ydiff: 2.0928e+00, norm(slop): 7.2588e-01; Elapsed time: 00:00:00.423;
  try time: 08, ydiff: 2.1149e-01, norm(slop): 1.1694e-03; Elapsed time: 00:00:00.458;
  try time: 09, ydiff: 9.9949e-14, norm(slop): 3.7384e-14; Elapsed time: 00:00:00.228;
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
Q_H      =   2.4229869137e-01
Q_N      =   1.9968233852e-03
Q_NH     =   1.2467373951e-02
Q_NH2    =   5.2492291443e-01
Q_v      =   2.1831419687e-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    :    3.4065587404413614e+04     3.4065586169837305e+04     1.2345763128170364e-03     9.9999996375884270e-01    (1):H2+2#<->2H#         1.224    0.238    2.272   9.53e+03   5.80e+05   1.64e-02 
2    :    4.1446906358559051e-04     2.9436259799116531e-06     4.1152543760567884e-04     7.1021609054393890e-03    (2):N2+2#<->2N#         2.217    0.444    2.272   3.48e-04   7.38e-01   4.71e-04 
3    :    1.4752238146087707e-01     1.4669933058566573e-01     8.2305087521135768e-04     9.9442084064085134e-01    (3):N#+H#<->NH#+#       1.424   -0.101    2.272   3.05e+02   5.39e+01   5.66e+00 
4    :    7.5348187629533256e-02     7.4525136754321888e-02     8.2305087521135768e-04     9.8907669977069557e-01    (4):NH#+H#<->NH2#+#     1.569   -0.211    2.272   2.49e+01   6.50e-01   3.84e+01 
5    :    4.2760673628656721e-03     3.4530164876543142e-03     8.2305087521135768e-04     8.0752153664394621e-01    (5):NH2#+H#<->NH3+2#    1.952    0.045    2.272   3.36e-02   7.24e-02   4.64e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2345763128170364e-03	   -4.1152543760567884e-04	    8.2305087521135768e-04	
Eapp : 	                     2.272	                     2.272	                     2.272	

Elapsed time: 00:00:06.506. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-08	1.20e-08	1.20e-08	1.20e-08	1.20e-08	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
7.90e-01	7.90e-01	7.90e-01	7.90e-01	7.90e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
8.53e-05	8.53e-05	8.53e-05	8.53e-05	8.53e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.38e-04	4.38e-04	4.38e-04	4.38e-04	4.38e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.10e-01	2.10e-01	2.10e-01	2.10e-01	2.10e-01	
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#+# 
   0.21	   0.21	   0.21	   0.21	   0.21		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.20e-08	 1.20e-08	 1.20e-08		(1):H2+2#<->2H#     
   7.90e-01	 7.90e-01	 7.90e-01		(2):N2+2#<->2N#     
   8.53e-05	 8.53e-05	 8.53e-05		(3):N#+H#<->NH#+#   
   4.38e-04	 4.38e-04	 4.38e-04		(4):NH#+H#<->NH2#+# 
   2.10e-01	 2.10e-01	 2.10e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.79	   0.79	   0.79		(2):N2+2#<->2N#     
   0.21	   0.21	   0.21		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.85e-01	-4.85e-01	-4.85e-01	-4.85e-01	-4.85e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
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
-2.49e-02	-2.49e-02	-2.49e-02	-2.49e-02	-2.49e-02	
Calculate the degree of rate control of intermediate of species (Q_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
-1.05e+00	-1.05e+00	-1.05e+00	-1.05e+00	-1.05e+00	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-4.37e-01	-4.37e-01	-4.37e-01	-4.37e-01	-4.37e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		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 
  -1.05	  -1.05	  -1.05	  -1.05	  -1.05		Q_NH2
  -0.44	  -0.44	  -0.44	  -0.44	  -0.44		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.85e-01	-4.85e-01	-4.85e-01		Q_H  
  -3.99e-03	-3.99e-03	-3.99e-03		Q_N  
  -2.49e-02	-2.49e-02	-2.49e-02		Q_NH 
  -1.05e+00	-1.05e+00	-1.05e+00		Q_NH2
  -4.37e-01	-4.37e-01	-4.37e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.48	  -0.48	  -0.48		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH 
  -1.05	  -1.05	  -1.05		Q_NH2
  -0.44	  -0.44	  -0.44		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.043. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.30e-01	-3.30e-01	-3.30e-01	-3.30e-01	-3.30e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-7.95e-01	-7.95e-01	-7.95e-01	-7.95e-01	-7.95e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
8.80e-01	8.80e-01	8.80e-01	8.80e-01	8.80e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.33	  -0.33	  -0.33	  -0.33	  -0.33		P_H2 
  -0.80	  -0.80	  -0.80	  -0.80	  -0.80		P_N2 
   0.88	   0.88	   0.88	   0.88	   0.88		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.30e-01	-3.30e-01	-3.30e-01		P_H2 
  -7.95e-01	-7.95e-01	-7.95e-01		P_N2 
   8.80e-01	 8.80e-01	 8.80e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.33	  -0.33	  -0.33		P_H2 
  -0.80	  -0.80	  -0.80		P_N2 
   0.88	   0.88	   0.88		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
5.19e-01	5.19e-01	5.19e-01	5.19e-01	5.19e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.52	   0.52	   0.52	   0.52	   0.52		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.19e-01	 5.19e-01	 5.19e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.52	   0.52	   0.52		E1

    
Progress : [>>                                                                                                  ]
Ratio    :     3/  401; Percent :   0.74%; Used Time :      00:00:41; Left Time :      01:31:42

D:\CATKINAS\Examples/result_curve/par1/data148.mat

Run the sample 149 now @ E1/eV: -0.52 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.149    0.985   -0.836    1.226    0.985    0.241    9.27e+03   5.94e+05   1.56e-02    TST     TST
(2):N2+2#<->2N#         0.729    1.769   -1.040    2.233    1.769    0.464    2.66e-04   7.96e-01   3.34e-04    TST     TST
(3):N#+H#<->NH#+#       1.423    1.525   -0.102    1.423    1.525   -0.102    3.07e+02   5.29e+01   5.81e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.567    1.783   -0.216    1.567    1.783   -0.216    2.58e+01   6.22e-01   4.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.950    0.338    1.612    1.950    1.914    0.036    3.52e-02   6.55e-02   5.37e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.699. Damped up, return with the residue |dy/dt| ~= 10^-0004, |dlog(y)/dt| ~= 10^00009.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.993
Elapsed time: 00:00:00.167. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.5729731195e-01
Q_N      =   1.7751867708e-03
Q_NH     =   1.1086349022e-02
Q_NH2    =   4.9193869167e-01
Q_v      =   2.3790246058e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.9338554168824325e+04     3.9338553048049027e+04     1.1207753016121078e-03     9.9999997150949427e-01    (1):H2+2#<->2H#         1.226    0.241    2.275   9.27e+03   5.94e+05   1.56e-02 
2    :    3.7610157753254891e-04     2.5098103285130079e-06     3.7359176720403592e-04     6.6732246777023996e-03    (2):N2+2#<->2N#         2.233    0.464    2.275   2.66e-04   7.96e-01   3.34e-04 
3    :    1.4020613439698590e-01     1.3945895086257781e-01     7.4718353440807184e-04     9.9467082137581464e-01    (3):N#+H#<->NH#+#       1.423   -0.102    2.275   3.07e+02   5.29e+01   5.81e+00 
4    :    7.3563237413581270e-02     7.2816053879173198e-02     7.4718353440807184e-04     9.8984297645565378e-01    (4):NH#+H#<->NH2#+#     1.567   -0.216    2.275   2.58e+01   6.22e-01   4.14e+01 
5    :    4.4532431969019036e-03     3.7060596624938318e-03     7.4718353440807184e-04     8.3221587023859755e-01    (5):NH2#+H#<->NH3+2#    1.950    0.036    2.275   3.52e-02   6.55e-02   5.37e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1207753016121078e-03	   -3.7359176720403592e-04	    7.4718353440807184e-04	
Eapp : 	                     2.275	                     2.275	                     2.275	

Elapsed time: 00:00:02.638. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
7.94e-09	7.94e-09	7.94e-09	7.94e-09	7.94e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
8.28e-01	8.28e-01	8.28e-01	8.28e-01	8.28e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
7.82e-05	7.82e-05	7.82e-05	7.82e-05	7.82e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
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 ((5):NH2#+H#<->NH3+2#)
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
1.71e-01	1.71e-01	1.71e-01	1.71e-01	1.71e-01	
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#+# 
   0.17	   0.17	   0.17	   0.17	   0.17		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.94e-09	 7.94e-09	 7.94e-09		(1):H2+2#<->2H#     
   8.28e-01	 8.28e-01	 8.28e-01		(2):N2+2#<->2N#     
   7.82e-05	 7.82e-05	 7.82e-05		(3):N#+H#<->NH#+#   
   3.74e-04	 3.74e-04	 3.74e-04		(4):NH#+H#<->NH2#+# 
   1.71e-01	 1.71e-01	 1.71e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.83	   0.83	   0.83		(2):N2+2#<->2N#     
   0.17	   0.17	   0.17		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.15e-01	-5.15e-01	-5.15e-01	-5.15e-01	-5.15e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.55e-03	-3.55e-03	-3.55e-03	-3.55e-03	-3.55e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.22e-02	-2.22e-02	-2.22e-02	-2.22e-02	-2.22e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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: 00:00:00.047. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.51	  -0.51	  -0.51	  -0.51	  -0.51		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 
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		Q_NH2
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.15e-01	-5.15e-01	-5.15e-01		Q_H  
  -3.55e-03	-3.55e-03	-3.55e-03		Q_N  
  -2.22e-02	-2.22e-02	-2.22e-02		Q_NH 
  -9.84e-01	-9.84e-01	-9.84e-01		Q_NH2
  -4.76e-01	-4.76e-01	-4.76e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.51	  -0.51	  -0.51		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH 
  -0.98	  -0.98	  -0.98		Q_NH2
  -0.48	  -0.48	  -0.48		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
-2.79e-01	-2.79e-01	-2.79e-01	-2.79e-01	-2.79e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-8.34e-01	-8.34e-01	-8.34e-01	-8.34e-01	-8.34e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
8.49e-01	8.49e-01	8.49e-01	8.49e-01	8.49e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		P_H2 
  -0.83	  -0.83	  -0.83	  -0.83	  -0.83		P_N2 
   0.85	   0.85	   0.85	   0.85	   0.85		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.79e-01	-2.79e-01	-2.79e-01		P_H2 
  -8.34e-01	-8.34e-01	-8.34e-01		P_N2 
   8.49e-01	 8.49e-01	 8.49e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.28	  -0.28	  -0.28		P_H2 
  -0.83	  -0.83	  -0.83		P_N2 
   0.85	   0.85	   0.85		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
6.01e-01	6.01e-01	6.01e-01	6.01e-01	6.01e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.60	   0.60	   0.60	   0.60	   0.60		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.01e-01	 6.01e-01	 6.01e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.60	   0.60	   0.60		E1

    
Progress : [======>>                                                                                            ]
Ratio    :    26/  401; Percent :   6.48%; Used Time :      00:01:16; Left Time :      00:18:43

D:\CATKINAS\Examples/result_curve/par1/data149.mat

Run the sample 150 now @ E1/eV: -0.51 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.150    0.983   -0.833    1.227    0.983    0.244    9.01e+03   6.09e+05   1.48e-02    TST     TST
(2):N2+2#<->2N#         0.744    1.764   -1.020    2.249    1.764    0.484    2.03e-04   8.59e-01   2.36e-04    TST     TST
(3):N#+H#<->NH#+#       1.423    1.527   -0.103    1.423    1.527   -0.103    3.09e+02   5.19e+01   5.96e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.565    1.786   -0.221    1.565    1.786   -0.221    2.67e+01   5.95e-01   4.48e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.947    0.344    1.603    1.947    1.920    0.028    3.68e-02   5.92e-02   6.22e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.963. Damped up, return with the residue |dy/dt| ~= 10^-0001, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.293
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
Q_H      =   2.7138309705e-01
Q_N      =   1.5736602047e-03
Q_NH     =   9.8303401642e-03
Q_NH2    =   4.5971170430e-01
Q_v      =   2.5750119828e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.4817500950501053e+04     4.4817499946780161e+04     1.0037208933082276e-03     9.9999997760426462e-01    (1):H2+2#<->2H#         1.227    0.244    2.279   9.01e+03   6.09e+05   1.48e-02 
2    :    3.3670139874000831e-04     2.1277676372657926e-06     3.3457363110274250e-04     6.3194499495049534e-03    (2):N2+2#<->2N#         2.249    0.484    2.279   2.03e-04   8.59e-01   2.36e-04 
3    :    1.3197813664583050e-01     1.3130898938362501e-01     6.6914726220548501e-04     9.9492986278476436e-01    (3):N#+H#<->NH#+#       1.423   -0.103    2.279   3.09e+02   5.19e+01   5.96e+00 
4    :    7.1134234103643418e-02     7.0465086841437943e-02     6.6914726220548501e-04     9.9059317541494118e-01    (4):NH#+H#<->NH2#+#     1.565   -0.221    2.279   2.67e+01   5.95e-01   4.48e+01 
5    :    4.5933631475931908e-03     3.9242158853877059e-03     6.6914726220548501e-04     8.5432302199835830e-01    (5):NH2#+H#<->NH3+2#    1.947    0.028    2.279   3.68e-02   5.92e-02   6.22e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0037208933082276e-03	   -3.3457363110274250e-04	    6.6914726220548501e-04	
Eapp : 	                     2.279	                     2.279	                     2.279	

Elapsed time: 00:00:02.840. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.046. 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-09	5.13e-09	5.13e-09	5.13e-09	5.13e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
8.61e-01	8.61e-01	8.61e-01	8.61e-01	8.61e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.15e-05	7.15e-05	7.15e-05	7.15e-05	7.15e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.17e-04	3.17e-04	3.17e-04	3.17e-04	3.17e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.39e-01	1.39e-01	1.39e-01	1.39e-01	1.39e-01	
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#+# 
   0.14	   0.14	   0.14	   0.14	   0.14		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.13e-09	 5.13e-09	 5.13e-09		(1):H2+2#<->2H#     
   8.61e-01	 8.61e-01	 8.61e-01		(2):N2+2#<->2N#     
   7.15e-05	 7.15e-05	 7.15e-05		(3):N#+H#<->NH#+#   
   3.17e-04	 3.17e-04	 3.17e-04		(4):NH#+H#<->NH2#+# 
   1.39e-01	 1.39e-01	 1.39e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.86	   0.86	   0.86		(2):N2+2#<->2N#     
   0.14	   0.14	   0.14		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.43e-01	-5.43e-01	-5.43e-01	-5.43e-01	-5.43e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
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
-1.97e-02	-1.97e-02	-1.97e-02	-1.97e-02	-1.97e-02	
Calculate the degree of rate control of intermediate of species (Q_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
-9.19e-01	-9.19e-01	-9.19e-01	-9.19e-01	-9.19e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-5.15e-01	-5.15e-01	-5.15e-01	-5.15e-01	-5.15e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.54	  -0.54	  -0.54	  -0.54	  -0.54		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 
  -0.92	  -0.92	  -0.92	  -0.92	  -0.92		Q_NH2
  -0.52	  -0.52	  -0.52	  -0.52	  -0.52		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.43e-01	-5.43e-01	-5.43e-01		Q_H  
  -3.15e-03	-3.15e-03	-3.15e-03		Q_N  
  -1.97e-02	-1.97e-02	-1.97e-02		Q_NH 
  -9.19e-01	-9.19e-01	-9.19e-01		Q_NH2
  -5.15e-01	-5.15e-01	-5.15e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.54	  -0.54	  -0.54		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH 
  -0.92	  -0.92	  -0.92		Q_NH2
  -0.52	  -0.52	  -0.52		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
-2.29e-01	-2.29e-01	-2.29e-01	-2.29e-01	-2.29e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-8.66e-01	-8.66e-01	-8.66e-01	-8.66e-01	-8.66e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
8.14e-01	8.14e-01	8.14e-01	8.14e-01	8.14e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		P_H2 
  -0.87	  -0.87	  -0.87	  -0.87	  -0.87		P_N2 
   0.81	   0.81	   0.81	   0.81	   0.81		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.29e-01	-2.29e-01	-2.29e-01		P_H2 
  -8.66e-01	-8.66e-01	-8.66e-01		P_N2 
   8.14e-01	 8.14e-01	 8.14e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		P_H2 
  -0.87	  -0.87	  -0.87		P_N2 
   0.81	   0.81	   0.81		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
6.77e-01	6.77e-01	6.77e-01	6.77e-01	6.77e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.68	   0.68	   0.68	   0.68	   0.68		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.77e-01	 6.77e-01	 6.77e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.68	   0.68	   0.68		E1

    
Progress : [=========================================>>                                                         ]
Ratio    :   166/  401; Percent :  41.39%; Used Time :      00:04:50; Left Time :      00:06:59

D:\CATKINAS\Examples/result_curve/par1/data150.mat

Run the sample 151 now @ E1/eV: -0.5 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.152    0.982   -0.830    1.229    0.982    0.247    8.76e+03   6.23e+05   1.41e-02    TST     TST
(2):N2+2#<->2N#         0.760    1.760   -1.000    2.264    1.760    0.504    1.55e-04   9.27e-01   1.67e-04    TST     TST
(3):N#+H#<->NH#+#       1.423    1.528   -0.105    1.423    1.528   -0.105    3.11e+02   5.09e+01   6.11e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.563    1.788   -0.225    1.563    1.788   -0.225    2.76e+01   5.70e-01   4.84e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.944    0.349    1.595    1.944    1.925    0.019    3.85e-02   5.35e-02   7.20e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.802. Damped up, return with the residue |dy/dt| ~= 10^-0003, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.099
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
Q_H      =   2.8447684564e-01
Q_N      =   1.3912893175e-03
Q_NH     =   8.6934086947e-03
Q_NH2    =   4.2844075879e-01
Q_v      =   2.7699769756e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.0432447764544879e+04     5.0432446876747425e+04     8.8779745017876835e-04     9.9999998239630461e-01    (1):H2+2#<->2H#         1.229    0.247    2.282   8.76e+03   6.23e+05   1.41e-02 
2    :    2.9772674867214116e-04     1.7942652792183838e-06     2.9593248339292275e-04     6.0265504769752539e-03    (2):N2+2#<->2N#         2.264    0.504    2.282   1.55e-04   9.27e-01   1.67e-04 
3    :    1.2313829383727017e-01     1.2254642887048431e-01     5.9186496678584550e-04     9.9519349384872913e-01    (3):N#+H#<->NH#+#       1.423   -0.105    2.282   3.11e+02   5.09e+01   6.11e+00 
4    :    6.8179627142891538e-02     6.7587762176105695e-02     5.9186496678584550e-04     9.9131903485559680e-01    (4):NH#+H#<->NH2#+#     1.563   -0.225    2.282   2.76e+01   5.70e-01   4.84e+01 
5    :    4.6960463403973689e-03     4.1041813736115238e-03     5.9186496678584550e-04     8.7396526271592045e-01    (5):NH2#+H#<->NH3+2#    1.944    0.019    2.282   3.85e-02   5.35e-02   7.20e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.8779745017876835e-04	   -2.9593248339292275e-04	    5.9186496678584550e-04	
Eapp : 	                     2.282	                     2.282	                     2.282	

Elapsed time: 00:00:02.596. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-09	3.19e-09	3.19e-09	3.19e-09	3.19e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
8.88e-01	8.88e-01	8.88e-01	8.88e-01	8.88e-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
6.51e-05	6.51e-05	6.51e-05	6.51e-05	6.51e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.68e-04	2.68e-04	2.68e-04	2.68e-04	2.68e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.12e-01	1.12e-01	1.12e-01	1.12e-01	1.12e-01	
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#+# 
   0.11	   0.11	   0.11	   0.11	   0.11		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.19e-09	 3.19e-09	 3.19e-09		(1):H2+2#<->2H#     
   8.88e-01	 8.88e-01	 8.88e-01		(2):N2+2#<->2N#     
   6.51e-05	 6.51e-05	 6.51e-05		(3):N#+H#<->NH#+#   
   2.68e-04	 2.68e-04	 2.68e-04		(4):NH#+H#<->NH2#+# 
   1.12e-01	 1.12e-01	 1.12e-01		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.89	   0.89	   0.89		(2):N2+2#<->2N#     
   0.11	   0.11	   0.11		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-2.78e-03	-2.78e-03	-2.78e-03	-2.78e-03	-2.78e-03	
Calculate the degree of rate control of intermediate of species (Q_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
-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_NH2)
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
-8.57e-01	-8.57e-01	-8.57e-01	-8.57e-01	-8.57e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-5.54e-01	-5.54e-01	-5.54e-01	-5.54e-01	-5.54e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.57	  -0.57	  -0.57	  -0.57	  -0.57		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 
  -0.86	  -0.86	  -0.86	  -0.86	  -0.86		Q_NH2
  -0.55	  -0.55	  -0.55	  -0.55	  -0.55		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.69e-01	-5.69e-01	-5.69e-01		Q_H  
  -2.78e-03	-2.78e-03	-2.78e-03		Q_N  
  -1.74e-02	-1.74e-02	-1.74e-02		Q_NH 
  -8.57e-01	-8.57e-01	-8.57e-01		Q_NH2
  -5.54e-01	-5.54e-01	-5.54e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.57	  -0.57	  -0.57		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH 
  -0.86	  -0.86	  -0.86		Q_NH2
  -0.55	  -0.55	  -0.55		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.81e-01	-1.81e-01	-1.81e-01	-1.81e-01	-1.81e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-8.93e-01	-8.93e-01	-8.93e-01	-8.93e-01	-8.93e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.76e-01	7.76e-01	7.76e-01	7.76e-01	7.76e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.18	  -0.18	  -0.18	  -0.18	  -0.18		P_H2 
  -0.89	  -0.89	  -0.89	  -0.89	  -0.89		P_N2 
   0.78	   0.78	   0.78	   0.78	   0.78		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.81e-01	-1.81e-01	-1.81e-01		P_H2 
  -8.93e-01	-8.93e-01	-8.93e-01		P_N2 
   7.76e-01	 7.76e-01	 7.76e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.18	  -0.18	  -0.18		P_H2 
  -0.89	  -0.89	  -0.89		P_N2 
   0.78	   0.78	   0.78		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
7.46e-01	7.46e-01	7.46e-01	7.46e-01	7.46e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.75	   0.75	   0.75	   0.75	   0.75		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.46e-01	 7.46e-01	 7.46e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.75	   0.75	   0.75		E1

    
Progress : [===========================================================================>>                       ]
Ratio    :   303/  401; Percent :  75.56%; Used Time :      00:08:17; Left Time :      00:02:44

D:\CATKINAS\Examples/result_curve/par1/data151.mat

Run the sample 152 now @ E1/eV: -0.49 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.153    0.980   -0.827    1.231    0.980    0.250    8.52e+03   6.38e+05   1.34e-02    TST     TST
(2):N2+2#<->2N#         0.776    1.756   -0.980    2.280    1.756    0.524    1.19e-04   1.00e+00   1.19e-04    TST     TST
(3):N#+H#<->NH#+#       1.422    1.529   -0.107    1.422    1.529   -0.107    3.13e+02   4.99e+01   6.27e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.561    1.791   -0.230    1.561    1.791   -0.230    2.85e+01   5.45e-01   5.23e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.942    0.355    1.587    1.942    1.931    0.011    4.03e-02   4.83e-02   8.34e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.754. Damped up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00012.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.161
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
Q_H      =   2.9652660495e-01
Q_N      =   1.2269639833e-03
Q_NH     =   7.6686656918e-03
Q_NH2    =   3.9828184195e-01
Q_v      =   2.9629592343e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.6114834067201075e+04     5.6114833290778130e+04     7.7642294640246164e-04     9.9999998616367736e-01    (1):H2+2#<->2H#         1.231    0.250    2.286   8.52e+03   6.38e+05   1.34e-02 
2    :    2.6031309367997114e-04     1.5054448791506104e-06     2.5880764880082053e-04     5.7832084351523393e-03    (2):N2+2#<->2N#         2.280    0.524    2.286   1.19e-04   1.00e+00   1.19e-04 
3    :    1.1395798439179665e-01     1.1344036909419501e-01     5.1761529760164105e-04     9.9545784088439093e-01    (3):N#+H#<->NH#+#       1.422   -0.107    2.286   3.13e+02   4.99e+01   6.27e+00 
4    :    6.4817362243261720e-02     6.4299746945660083e-02     5.1761529760164105e-04     9.9201424927384407e-01    (4):NH#+H#<->NH2#+#     1.561   -0.230    2.286   2.85e+01   5.45e-01   5.23e+01 
5    :    4.7619089421928208e-03     4.2442936445911796e-03     5.1761529760164105e-04     8.9130088292631582e-01    (5):NH2#+H#<->NH3+2#    1.942    0.011    2.286   4.03e-02   4.83e-02   8.34e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.7642294640246164e-04	   -2.5880764880082053e-04	    5.1761529760164105e-04	
Eapp : 	                     2.286	                     2.286	                     2.286	

Elapsed time: 00:00:02.711. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-09	1.89e-09	1.89e-09	1.89e-09	1.89e-09	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
9.10e-01	9.10e-01	9.10e-01	9.10e-01	9.10e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
5.92e-05	5.92e-05	5.92e-05	5.92e-05	5.92e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.26e-04	2.26e-04	2.26e-04	2.26e-04	2.26e-04	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
8.96e-02	8.96e-02	8.96e-02	8.96e-02	8.96e-02	
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#+# 
   0.09	   0.09	   0.09	   0.09	   0.09		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.89e-09	 1.89e-09	 1.89e-09		(1):H2+2#<->2H#     
   9.10e-01	 9.10e-01	 9.10e-01		(2):N2+2#<->2N#     
   5.92e-05	 5.92e-05	 5.92e-05		(3):N#+H#<->NH#+#   
   2.26e-04	 2.26e-04	 2.26e-04		(4):NH#+H#<->NH2#+# 
   8.96e-02	 8.96e-02	 8.96e-02		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.91	   0.91	   0.91		(2):N2+2#<->2N#     
   0.09	   0.09	   0.09		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.93e-01	-5.93e-01	-5.93e-01	-5.93e-01	-5.93e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.45e-03	-2.45e-03	-2.45e-03	-2.45e-03	-2.45e-03	
Calculate the degree of rate control of intermediate of species (Q_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
-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: 00:00:00.052. 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 intermediate of species (Q_v)
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
-5.93e-01	-5.93e-01	-5.93e-01	-5.93e-01	-5.93e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.59	  -0.59	  -0.59	  -0.59	  -0.59		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 
  -0.80	  -0.80	  -0.80	  -0.80	  -0.80		Q_NH2
  -0.59	  -0.59	  -0.59	  -0.59	  -0.59		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.93e-01	-5.93e-01	-5.93e-01		Q_H  
  -2.45e-03	-2.45e-03	-2.45e-03		Q_N  
  -1.53e-02	-1.53e-02	-1.53e-02		Q_NH 
  -7.97e-01	-7.97e-01	-7.97e-01		Q_NH2
  -5.93e-01	-5.93e-01	-5.93e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.59	  -0.59	  -0.59		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH 
  -0.80	  -0.80	  -0.80		Q_NH2
  -0.59	  -0.59	  -0.59		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
-1.36e-01	-1.36e-01	-1.36e-01	-1.36e-01	-1.36e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-9.15e-01	-9.15e-01	-9.15e-01	-9.15e-01	-9.15e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
7.35e-01	7.35e-01	7.35e-01	7.35e-01	7.35e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		P_H2 
  -0.92	  -0.92	  -0.92	  -0.92	  -0.92		P_N2 
   0.74	   0.74	   0.74	   0.74	   0.74		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.36e-01	-1.36e-01	-1.36e-01		P_H2 
  -9.15e-01	-9.15e-01	-9.15e-01		P_N2 
   7.35e-01	 7.35e-01	 7.35e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		P_H2 
  -0.92	  -0.92	  -0.92		P_N2 
   0.74	   0.74	   0.74		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
8.08e-01	8.08e-01	8.08e-01	8.08e-01	8.08e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.81	   0.81	   0.81	   0.81	   0.81		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.08e-01	 8.08e-01	 8.08e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.81	   0.81	   0.81		E1

    
Progress : [========================================>>                                                          ]
Ratio    :   164/  401; Percent :  40.89%; Used Time :      00:04:47; Left Time :      00:07:03

D:\CATKINAS\Examples/result_curve/par1/data152.mat

Run the sample 153 now @ E1/eV: -0.48 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.155    0.979   -0.824    1.232    0.979    0.253    8.29e+03   6.54e+05   1.27e-02    TST     TST
(2):N2+2#<->2N#         0.791    1.751   -0.960    2.295    1.751    0.544    9.06e-05   1.08e+00   8.40e-05    TST     TST
(3):N#+H#<->NH#+#       1.422    1.530   -0.108    1.422    1.530   -0.108    3.15e+02   4.90e+01   6.44e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.559    1.793   -0.234    1.559    1.793   -0.234    2.95e+01   5.21e-01   5.65e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.939    0.361    1.578    1.939    1.937    0.002    4.22e-02   4.37e-02   9.66e-01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.309. Time's up, return with the residue |dy/dt| ~= 10^-0006, |dlog(y)/dt| ~= 10^00000.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.676
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
Q_H      =   3.0750359884e-01
Q_N      =   1.0794793170e-03
Q_NH     =   6.7486440772e-03
Q_NH2    =   3.6935301744e-01
Q_v      =   3.1531526032e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.1799492898070683e+04     6.1799492226015871e+04     6.7205481044092352e-04     9.9999998912523747e-01    (1):H2+2#<->2H#         1.232    0.253    2.290   8.29e+03   6.54e+05   1.27e-02 
2    :    2.2527539773921969e-04     1.2571275922451795e-06     2.2401827014697452e-04     5.5804033856392916e-03    (2):N2+2#<->2N#         2.295    0.544    2.290   9.06e-05   1.08e+00   8.40e-05 
3    :    1.0467291764256363e-01     1.0422488110226968e-01     4.4803654029394903e-04     9.9571965174579447e-01    (3):N#+H#<->NH#+#       1.422   -0.108    2.290   3.15e+02   4.90e+01   6.44e+00 
4    :    6.1159635897047801e-02     6.0711599356753854e-02     4.4803654029394903e-04     9.9267430988228667e-01    (4):NH#+H#<->NH2#+#     1.559   -0.234    2.290   2.95e+01   5.21e-01   5.65e+01 
5    :    4.7923774128661740e-03     4.3443408725722249e-03     4.4803654029394903e-04     9.0651058927640005e-01    (5):NH2#+H#<->NH3+2#    1.939    0.002    2.290   4.22e-02   4.37e-02   9.66e-01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.7205481044092352e-04	   -2.2401827014697452e-04	    4.4803654029394903e-04	
Eapp : 	                     2.290	                     2.290	                     2.290	

Elapsed time: 00:00:05.131. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.02e-09	1.02e-09	1.02e-09	1.02e-09	1.02e-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
9.28e-01	9.28e-01	9.28e-01	9.28e-01	9.28e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
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: 00:00:00.060. 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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.15e-02	7.15e-02	7.15e-02	7.15e-02	7.15e-02	
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#+# 
   0.07	   0.07	   0.07	   0.07	   0.07		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.02e-09	 1.02e-09	 1.02e-09		(1):H2+2#<->2H#     
   9.28e-01	 9.28e-01	 9.28e-01		(2):N2+2#<->2N#     
   5.38e-05	 5.38e-05	 5.38e-05		(3):N#+H#<->NH#+#   
   1.91e-04	 1.91e-04	 1.91e-04		(4):NH#+H#<->NH2#+# 
   7.15e-02	 7.15e-02	 7.15e-02		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.93	   0.93	   0.93		(2):N2+2#<->2N#     
   0.07	   0.07	   0.07		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.15e-01	-6.15e-01	-6.15e-01	-6.15e-01	-6.15e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.16e-03	-2.16e-03	-2.16e-03	-2.16e-03	-2.16e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.35e-02	-1.35e-02	-1.35e-02	-1.35e-02	-1.35e-02	
Calculate the degree of rate control of intermediate of species (Q_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
-7.39e-01	-7.39e-01	-7.39e-01	-7.39e-01	-7.39e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-6.31e-01	-6.31e-01	-6.31e-01	-6.31e-01	-6.31e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.62	  -0.62	  -0.62	  -0.62	  -0.62		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 
  -0.74	  -0.74	  -0.74	  -0.74	  -0.74		Q_NH2
  -0.63	  -0.63	  -0.63	  -0.63	  -0.63		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.15e-01	-6.15e-01	-6.15e-01		Q_H  
  -2.16e-03	-2.16e-03	-2.16e-03		Q_N  
  -1.35e-02	-1.35e-02	-1.35e-02		Q_NH 
  -7.39e-01	-7.39e-01	-7.39e-01		Q_NH2
  -6.31e-01	-6.31e-01	-6.31e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.62	  -0.62	  -0.62		Q_H  
  -0.01	  -0.01	  -0.01		Q_NH 
  -0.74	  -0.74	  -0.74		Q_NH2
  -0.63	  -0.63	  -0.63		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
-9.41e-02	-9.41e-02	-9.41e-02	-9.41e-02	-9.41e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.93e-01	6.93e-01	6.93e-01	6.93e-01	6.93e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		P_H2 
  -0.93	  -0.93	  -0.93	  -0.93	  -0.93		P_N2 
   0.69	   0.69	   0.69	   0.69	   0.69		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.41e-02	-9.41e-02	-9.41e-02		P_H2 
  -9.33e-01	-9.33e-01	-9.33e-01		P_N2 
   6.93e-01	 6.93e-01	 6.93e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.09	  -0.09	  -0.09		P_H2 
  -0.93	  -0.93	  -0.93		P_N2 
   0.69	   0.69	   0.69		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
8.65e-01	8.65e-01	8.65e-01	8.65e-01	8.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.87	   0.87	   0.87	   0.87	   0.87		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.65e-01	 8.65e-01	 8.65e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.87	   0.87	   0.87		E1

    
Progress : [====================================================================>>                              ]
Ratio    :   276/  401; Percent :  68.82%; Used Time :      00:07:38; Left Time :      00:03:31

D:\CATKINAS\Examples/result_curve/par1/data153.mat

Run the sample 154 now @ E1/eV: -0.47 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.157    0.978   -0.821    1.234    0.978    0.256    8.06e+03   6.69e+05   1.20e-02    TST     TST
(2):N2+2#<->2N#         0.807    1.747   -0.940    2.311    1.747    0.564    6.93e-05   1.16e+00   5.95e-05    TST     TST
(3):N#+H#<->NH#+#       1.422    1.531   -0.110    1.422    1.531   -0.110    3.17e+02   4.81e+01   6.61e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.557    1.796   -0.238    1.557    1.796   -0.238    3.05e+01   4.99e-01   6.11e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.937    0.367    1.569    1.937    1.943   -0.006    4.42e-02   3.95e-02   1.12e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.108. Time's up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00006.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.444
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
Q_H      =   3.1739828964e-01
Q_N      =   9.4758548334e-04
Q_NH     =   5.9256025079e-03
Q_NH2    =   3.4173953651e-01
Q_v      =   3.3398898586e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.7426066316118289e+04     6.7426065739840138e+04     5.7627814402162411e-04     9.9999999145318452e-01    (1):H2+2#<->2H#         1.234    0.256    2.295   8.06e+03   6.69e+05   1.20e-02 
2    :    1.9313776446518559e-04     1.0450497913108675e-06     1.9209271467387470e-04     5.4109034253590777e-03    (2):N2+2#<->2N#         2.311    0.564    2.295   6.93e-05   1.16e+00   5.95e-05 
3    :    9.5480196525545138e-02     9.5096011096197391e-02     3.8418542934774941e-04     9.9597628153975404e-01    (3):N#+H#<->NH#+#       1.422   -0.110    2.295   3.17e+02   4.81e+01   6.61e+00 
4    :    5.7309358024448677e-02     5.6925172595100930e-02     3.8418542934774941e-04     9.9329628803058911e-01    (4):NH#+H#<->NH2#+#     1.557   -0.238    2.295   3.05e+01   4.99e-01   6.11e+01 
5    :    4.7895113925935165e-03     4.4053259632457669e-03     3.8418542934774941e-04     9.1978609134496425e-01    (5):NH2#+H#<->NH3+2#    1.937   -0.006    2.295   4.42e-02   3.95e-02   1.12e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7627814402162411e-04	   -1.9209271467387470e-04	    3.8418542934774941e-04	
Eapp : 	                     2.295	                     2.295	                     2.295	

Elapsed time: 00:00:04.987. Try numeric 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
4.64e-10	4.64e-10	4.64e-10	4.64e-10	4.64e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
9.43e-01	9.43e-01	9.43e-01	9.43e-01	9.43e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
4.89e-05	4.89e-05	4.89e-05	4.89e-05	4.89e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
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: 00:00:00.054. 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	
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#+# 
   0.06	   0.06	   0.06	   0.06	   0.06		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.64e-10	 4.64e-10	 4.64e-10		(1):H2+2#<->2H#     
   9.43e-01	 9.43e-01	 9.43e-01		(2):N2+2#<->2N#     
   4.89e-05	 4.89e-05	 4.89e-05		(3):N#+H#<->NH#+#   
   1.61e-04	 1.61e-04	 1.61e-04		(4):NH#+H#<->NH2#+# 
   5.67e-02	 5.67e-02	 5.67e-02		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.94	   0.94	   0.94		(2):N2+2#<->2N#     
   0.06	   0.06	   0.06		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.35e-01	-6.35e-01	-6.35e-01	-6.35e-01	-6.35e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.90e-03	-1.90e-03	-1.90e-03	-1.90e-03	-1.90e-03	
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
-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: 00:00:00.053. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.83e-01	-6.83e-01	-6.83e-01	-6.83e-01	-6.83e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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-01	-6.68e-01	-6.68e-01	-6.68e-01	-6.68e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.63	  -0.63	  -0.63	  -0.63	  -0.63		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 
  -0.68	  -0.68	  -0.68	  -0.68	  -0.68		Q_NH2
  -0.67	  -0.67	  -0.67	  -0.67	  -0.67		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.35e-01	-6.35e-01	-6.35e-01		Q_H  
  -1.90e-03	-1.90e-03	-1.90e-03		Q_N  
  -1.19e-02	-1.19e-02	-1.19e-02		Q_NH 
  -6.83e-01	-6.83e-01	-6.83e-01		Q_NH2
  -6.68e-01	-6.68e-01	-6.68e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.63	  -0.63	  -0.63		Q_H  
  -0.01	  -0.01	  -0.01		Q_NH 
  -0.68	  -0.68	  -0.68		Q_NH2
  -0.67	  -0.67	  -0.67		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.054. 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-02	-5.43e-02	-5.43e-02	-5.43e-02	-5.43e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-9.48e-01	-9.48e-01	-9.48e-01	-9.48e-01	-9.48e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
6.51e-01	6.51e-01	6.51e-01	6.51e-01	6.51e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		P_H2 
  -0.95	  -0.95	  -0.95	  -0.95	  -0.95		P_N2 
   0.65	   0.65	   0.65	   0.65	   0.65		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.43e-02	-5.43e-02	-5.43e-02		P_H2 
  -9.48e-01	-9.48e-01	-9.48e-01		P_N2 
   6.51e-01	 6.51e-01	 6.51e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		P_H2 
  -0.95	  -0.95	  -0.95		P_N2 
   0.65	   0.65	   0.65		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.17e-01	9.17e-01	9.17e-01	9.17e-01	9.17e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.92	   0.92	   0.92	   0.92	   0.92		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.17e-01	 9.17e-01	 9.17e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.92	   0.92	   0.92		E1

    
Progress : [===================================================>>                                               ]
Ratio    :   208/  401; Percent :  51.87%; Used Time :      00:05:51; Left Time :      00:05:32

D:\CATKINAS\Examples/result_curve/par1/data154.mat

Run the sample 155 now @ E1/eV: -0.46 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.158    0.976   -0.818    1.236    0.976    0.259    7.84e+03   6.85e+05   1.14e-02    TST     TST
(2):N2+2#<->2N#         0.822    1.742   -0.920    2.327    1.742    0.584    5.29e-05   1.26e+00   4.21e-05    TST     TST
(3):N#+H#<->NH#+#       1.421    1.532   -0.111    1.421    1.532   -0.111    3.20e+02   4.71e+01   6.78e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.556    1.799   -0.243    1.556    1.799   -0.243    3.15e+01   4.77e-01   6.60e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.934    0.373    1.561    1.934    1.949   -0.015    4.62e-02   3.57e-02   1.29e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.800. Damped up, return with the residue |dy/dt| ~= 10^-0001, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.092
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
Q_H      =   3.2621681323e-01
Q_N      =   8.3002642798e-04
Q_NH     =   5.1917618331e-03
Q_NH2    =   3.1549868202e-01
Q_v      =   3.5226271649e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.2939955550613304e+04     7.2939955060673921e+04     4.8993938768402247e-04     9.9999999328297662e-01    (1):H2+2#<->2H#         1.236    0.259    2.301   7.84e+03   6.85e+05   1.14e-02 
2    :    1.6417816387763215e-04     8.6503464962465163e-07     1.6331312922800750e-04     5.2688775973240443e-03    (2):N2+2#<->2N#         2.327    0.584    2.301   5.29e-05   1.26e+00   4.21e-05 
3    :    8.6538448845649193e-02     8.6211822587193190e-02     3.2662625845601500e-04     9.9622565157091514e-01    (3):N#+H#<->NH#+#       1.421   -0.111    2.301   3.20e+02   4.71e+01   6.78e+00 
4    :    5.3358035282806505e-02     5.3031409024350495e-02     3.2662625845601500e-04     9.9387859285438751e-01    (4):NH#+H#<->NH2#+#     1.556   -0.243    2.301   3.15e+01   4.77e-01   6.60e+01 
5    :    4.7558432997382768e-03     4.4292170412822624e-03     3.2662625845601500e-04     9.3132106382184843e-01    (5):NH2#+H#<->NH3+2#    1.934   -0.015    2.301   4.62e-02   3.57e-02   1.29e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.8993938768402247e-04	   -1.6331312922800750e-04	    3.2662625845601500e-04	
Eapp : 	                     2.301	                     2.301	                     2.301	

Elapsed time: 00:00:02.495. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.16e-10	1.16e-10	1.16e-10	1.16e-10	1.16e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
9.55e-01	9.55e-01	9.55e-01	9.55e-01	9.55e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
4.44e-05	4.44e-05	4.44e-05	4.44e-05	4.44e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.35e-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: 00:00:00.045. 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-02	4.48e-02	4.48e-02	4.48e-02	4.48e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		(1):H2+2#<->2H#     
   0.95	   0.95	   0.95	   0.95	   0.95		(2):N2+2#<->2N#     
   0.00	   0.00	   0.00	   0.00	   0.00		(3):N#+H#<->NH#+#   
   0.00	   0.00	   0.00	   0.00	   0.00		(4):NH#+H#<->NH2#+# 
   0.04	   0.04	   0.04	   0.04	   0.04		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.16e-10	 1.16e-10	 1.16e-10		(1):H2+2#<->2H#     
   9.55e-01	 9.55e-01	 9.55e-01		(2):N2+2#<->2N#     
   4.44e-05	 4.44e-05	 4.44e-05		(3):N#+H#<->NH#+#   
   1.35e-04	 1.35e-04	 1.35e-04		(4):NH#+H#<->NH2#+# 
   4.48e-02	 4.48e-02	 4.48e-02		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.95	   0.95	   0.95		(2):N2+2#<->2N#     
   0.04	   0.04	   0.04		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.52e-01	-6.52e-01	-6.52e-01	-6.52e-01	-6.52e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.66e-03	-1.66e-03	-1.66e-03	-1.66e-03	-1.66e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.04e-02	-1.04e-02	-1.04e-02	-1.04e-02	-1.04e-02	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-6.31e-01	-6.31e-01	-6.31e-01	-6.31e-01	-6.31e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-7.05e-01	-7.05e-01	-7.05e-01	-7.05e-01	-7.05e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.65	  -0.65	  -0.65	  -0.65	  -0.65		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 
  -0.63	  -0.63	  -0.63	  -0.63	  -0.63		Q_NH2
  -0.70	  -0.70	  -0.70	  -0.70	  -0.70		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.52e-01	-6.52e-01	-6.52e-01		Q_H  
  -1.66e-03	-1.66e-03	-1.66e-03		Q_N  
  -1.04e-02	-1.04e-02	-1.04e-02		Q_NH 
  -6.31e-01	-6.31e-01	-6.31e-01		Q_NH2
  -7.05e-01	-7.05e-01	-7.05e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.65	  -0.65	  -0.65		Q_H  
  -0.01	  -0.01	  -0.01		Q_NH 
  -0.63	  -0.63	  -0.63		Q_NH2
  -0.70	  -0.70	  -0.70		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.72e-02	-1.72e-02	-1.72e-02	-1.72e-02	-1.72e-02	
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
-9.60e-01	-9.60e-01	-9.60e-01	-9.60e-01	-9.60e-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
6.08e-01	6.08e-01	6.08e-01	6.08e-01	6.08e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		P_H2 
  -0.96	  -0.96	  -0.96	  -0.96	  -0.96		P_N2 
   0.61	   0.61	   0.61	   0.61	   0.61		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.72e-02	-1.72e-02	-1.72e-02		P_H2 
  -9.60e-01	-9.60e-01	-9.60e-01		P_N2 
   6.08e-01	 6.08e-01	 6.08e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		P_H2 
  -0.96	  -0.96	  -0.96		P_N2 
   0.61	   0.61	   0.61		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
9.65e-01	9.65e-01	9.65e-01	9.65e-01	9.65e-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   	
   9.65e-01	 9.65e-01	 9.65e-01		E1
Simplification : 
  gas01	  gas02	  gas03	
   0.96	   0.96	   0.96		E1

    
Progress : [======================================================>>                                            ]
Ratio    :   219/  401; Percent :  54.61%; Used Time :      00:06:12; Left Time :      00:05:15

D:\CATKINAS\Examples/result_curve/par1/data155.mat

Run the sample 156 now @ E1/eV: -0.45 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.160    0.975   -0.815    1.237    0.975    0.262    7.62e+03   7.02e+05   1.09e-02    TST     TST
(2):N2+2#<->2N#         0.838    1.738   -0.900    2.342    1.738    0.604    4.04e-05   1.35e+00   2.99e-05    TST     TST
(3):N#+H#<->NH#+#       1.421    1.533   -0.113    1.421    1.533   -0.113    3.22e+02   4.62e+01   6.96e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.554    1.801   -0.248    1.554    1.801   -0.248    3.26e+01   4.57e-01   7.14e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.931    0.379    1.553    1.931    1.955   -0.023    4.84e-02   3.23e-02   1.50e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.705. Damped up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.920
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
Q_H      =   3.3397788308e-01
Q_N      =   7.2556870855e-04
Q_NH     =   4.5394813317e-03
Q_NH2    =   2.9066410784e-01
Q_v      =   3.7009295905e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.8292900324307033e+04     7.8292899911010434e+04     4.1329660590211478e-04     9.9999999472114831e-01    (1):H2+2#<->2H#         1.237    0.262    2.307   7.62e+03   7.02e+05   1.09e-02 
2    :    1.3847864481355480e-04     7.1310951284988437e-07     1.3776553530070492e-04     5.1495991588450503e-03    (2):N2+2#<->2N#         2.342    0.604    2.307   4.04e-05   1.35e+00   2.99e-05 
3    :    7.7970015279139424e-02     7.7694484208538014e-02     2.7553107060140984e-04     9.9646619191217312e-01    (3):N#+H#<->NH#+#       1.421   -0.113    2.307   3.22e+02   4.62e+01   6.96e+00 
4    :    4.9384760431283432e-02     4.9109229360682023e-02     2.7553107060140984e-04     9.9442072679516591e-01    (4):NH#+H#<->NH2#+#     1.554   -0.248    2.307   3.26e+01   4.57e-01   7.14e+01 
5    :    4.6942369221391984e-03     4.4187058515377884e-03     2.7553107060140984e-04     9.4130439618376816e-01    (5):NH2#+H#<->NH3+2#    1.931   -0.023    2.307   4.84e-02   3.23e-02   1.50e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.1329660590211478e-04	   -1.3776553530070492e-04	    2.7553107060140984e-04	
Eapp : 	                     2.307	                     2.307	                     2.307	

Elapsed time: 00:00:01.959. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.028. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.07e-11	-9.07e-11	-9.07e-11	-9.07e-11	-9.07e-11	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.035. 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-01	9.65e-01	9.65e-01	9.65e-01	9.65e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
4.04e-05	4.04e-05	4.04e-05	4.04e-05	4.04e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.035. 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 ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.031. 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-02	3.53e-02	3.53e-02	3.53e-02	3.53e-02	
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#+# 
   0.04	   0.04	   0.04	   0.04	   0.04		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.07e-11	-9.07e-11	-9.07e-11		(1):H2+2#<->2H#     
   9.65e-01	 9.65e-01	 9.65e-01		(2):N2+2#<->2N#     
   4.04e-05	 4.04e-05	 4.04e-05		(3):N#+H#<->NH#+#   
   1.14e-04	 1.14e-04	 1.14e-04		(4):NH#+H#<->NH2#+# 
   3.53e-02	 3.53e-02	 3.53e-02		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.96	   0.96	   0.96		(2):N2+2#<->2N#     
   0.04	   0.04	   0.04		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.037. 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-01	-6.68e-01	-6.68e-01	-6.68e-01	-6.68e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.033. 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-03	-1.45e-03	-1.45e-03	-1.45e-03	-1.45e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.032. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.08e-03	-9.08e-03	-9.08e-03	-9.08e-03	-9.08e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.037. 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	
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
-7.40e-01	-7.40e-01	-7.40e-01	-7.40e-01	-7.40e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.67	  -0.67	  -0.67	  -0.67	  -0.67		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 
  -0.58	  -0.58	  -0.58	  -0.58	  -0.58		Q_NH2
  -0.74	  -0.74	  -0.74	  -0.74	  -0.74		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.68e-01	-6.68e-01	-6.68e-01		Q_H  
  -1.45e-03	-1.45e-03	-1.45e-03		Q_N  
  -9.08e-03	-9.08e-03	-9.08e-03		Q_NH 
  -5.81e-01	-5.81e-01	-5.81e-01		Q_NH2
  -7.40e-01	-7.40e-01	-7.40e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.67	  -0.67	  -0.67		Q_H  
  -0.58	  -0.58	  -0.58		Q_NH2
  -0.74	  -0.74	  -0.74		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.044. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.72e-02	1.72e-02	1.72e-02	1.72e-02	1.72e-02	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.034. 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-01	-9.70e-01	-9.70e-01	-9.70e-01	-9.70e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
5.66e-01	5.66e-01	5.66e-01	5.66e-01	5.66e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		P_H2 
  -0.97	  -0.97	  -0.97	  -0.97	  -0.97		P_N2 
   0.57	   0.57	   0.57	   0.57	   0.57		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.72e-02	 1.72e-02	 1.72e-02		P_H2 
  -9.70e-01	-9.70e-01	-9.70e-01		P_N2 
   5.66e-01	 5.66e-01	 5.66e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		P_H2 
  -0.97	  -0.97	  -0.97		P_N2 
   0.57	   0.57	   0.57		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.036. 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	
   1.01	   1.01	   1.01	   1.01	   1.01		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.01e+00	 1.01e+00	 1.01e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.01	   1.01	   1.01		E1

    
Progress : [===================================================================================================>]
Ratio    :   399/  401; Percent :  99.50%; Used Time :      00:10:48; Left Time :      00:00:03

D:\CATKINAS\Examples/result_curve/par1/data156.mat

Run the sample 157 now @ E1/eV: -0.44 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.162    0.974   -0.812    1.239    0.974    0.265    7.41e+03   7.19e+05   1.03e-02    TST     TST
(2):N2+2#<->2N#         0.854    1.734   -0.880    2.358    1.734    0.624    3.09e-05   1.46e+00   2.11e-05    TST     TST
(3):N#+H#<->NH#+#       1.420    1.534   -0.114    1.420    1.534   -0.114    3.24e+02   4.54e+01   7.14e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.552    1.804   -0.252    1.552    1.804   -0.252    3.37e+01   4.37e-01   7.71e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.929    0.385    1.544    1.929    1.961   -0.032    5.06e-02   2.92e-02   1.74e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.933. Damped up, return with the residue |dy/dt| ~= 10^-0003, |dlog(y)/dt| ~= 10^00009.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.274
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
Q_H      =   3.4071016658e-01
Q_N      =   6.3302205387e-04
Q_NH     =   3.9613846604e-03
Q_NH2    =   2.6724960274e-01
Q_v      =   3.8744582397e-01
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    :    8.3443268256233627e+04     8.3443267910067079e+04     3.4616655421353869e-04     9.9999999585147414e-01    (1):H2+2#<->2H#         1.239    0.265    2.313   7.41e+03   7.19e+05   1.03e-02 
2    :    1.1597443149108948e-04     5.8558008657659653e-07     1.1538885140451289e-04     5.0492171338782348e-03    (2):N2+2#<->2N#         2.358    0.624    2.313   3.09e-05   1.46e+00   2.11e-05 
3    :    6.9864382101205630e-02     6.9633604398396609e-02     2.3077770280902578e-04     9.9669677601277973e-01    (3):N#+H#<->NH#+#       1.420   -0.114    2.313   3.24e+02   4.54e+01   7.14e+00 
4    :    4.5456019148127066e-02     4.5225241445318039e-02     2.3077770280902578e-04     9.9492305513914470e-01    (4):NH#+H#<->NH2#+#     1.552   -0.252    2.313   3.37e+01   4.37e-01   7.71e+01 
5    :    4.6077647247011735e-03     4.3769870218921484e-03     2.3077770280902578e-04     9.4991547602856563e-01    (5):NH2#+H#<->NH3+2#    1.929   -0.032    2.313   5.06e-02   2.92e-02   1.74e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.4616655421353869e-04	   -1.1538885140451289e-04	    2.3077770280902578e-04	
Eapp : 	                     2.313	                     2.313	                     2.313	

Elapsed time: 00:00:02.775. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.03e-10	-2.03e-10	-2.03e-10	-2.03e-10	-2.03e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
9.72e-01	9.72e-01	9.72e-01	9.72e-01	9.72e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
3.68e-05	3.68e-05	3.68e-05	3.68e-05	3.68e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
9.66e-05	9.66e-05	9.66e-05	9.66e-05	9.66e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-02	2.77e-02	2.77e-02	2.77e-02	2.77e-02	
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#+# 
   0.03	   0.03	   0.03	   0.03	   0.03		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.03e-10	-2.03e-10	-2.03e-10		(1):H2+2#<->2H#     
   9.72e-01	 9.72e-01	 9.72e-01		(2):N2+2#<->2N#     
   3.68e-05	 3.68e-05	 3.68e-05		(3):N#+H#<->NH#+#   
   9.66e-05	 9.66e-05	 9.66e-05		(4):NH#+H#<->NH2#+# 
   2.77e-02	 2.77e-02	 2.77e-02		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.97	   0.97	   0.97		(2):N2+2#<->2N#     
   0.03	   0.03	   0.03		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.81e-01	-6.81e-01	-6.81e-01	-6.81e-01	-6.81e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.27e-03	-1.27e-03	-1.27e-03	-1.27e-03	-1.27e-03	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-7.92e-03	-7.92e-03	-7.92e-03	-7.92e-03	-7.92e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-5.34e-01	-5.34e-01	-5.34e-01	-5.34e-01	-5.34e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-7.75e-01	-7.75e-01	-7.75e-01	-7.75e-01	-7.75e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.68	  -0.68	  -0.68	  -0.68	  -0.68		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 
  -0.53	  -0.53	  -0.53	  -0.53	  -0.53		Q_NH2
  -0.77	  -0.77	  -0.77	  -0.77	  -0.77		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.81e-01	-6.81e-01	-6.81e-01		Q_H  
  -1.27e-03	-1.27e-03	-1.27e-03		Q_N  
  -7.92e-03	-7.92e-03	-7.92e-03		Q_NH 
  -5.34e-01	-5.34e-01	-5.34e-01		Q_NH2
  -7.75e-01	-7.75e-01	-7.75e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.68	  -0.68	  -0.68		Q_H  
  -0.53	  -0.53	  -0.53		Q_NH2
  -0.77	  -0.77	  -0.77		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
4.89e-02	4.89e-02	4.89e-02	4.89e-02	4.89e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.051. 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-01	5.26e-01	5.26e-01	5.26e-01	5.26e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.05	   0.05	   0.05	   0.05	   0.05		P_H2 
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		P_N2 
   0.53	   0.53	   0.53	   0.53	   0.53		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.89e-02	 4.89e-02	 4.89e-02		P_H2 
  -9.77e-01	-9.77e-01	-9.77e-01		P_N2 
   5.26e-01	 5.26e-01	 5.26e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		P_H2 
  -0.98	  -0.98	  -0.98		P_N2 
   0.53	   0.53	   0.53		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.05e+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    :   217/  401; Percent :  54.11%; Used Time :      00:06:08; Left Time :      00:05:18

D:\CATKINAS\Examples/result_curve/par1/data157.mat

Run the sample 158 now @ E1/eV: -0.43 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.163    0.972   -0.809    1.240    0.972    0.268    7.21e+03   7.36e+05   9.79e-03    TST     TST
(2):N2+2#<->2N#         0.869    1.729   -0.860    2.373    1.729    0.644    2.36e-05   1.58e+00   1.50e-05    TST     TST
(3):N#+H#<->NH#+#       1.420    1.535   -0.116    1.420    1.535   -0.116    3.26e+02   4.45e+01   7.33e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.550    1.806   -0.257    1.550    1.806   -0.257    3.48e+01   4.18e-01   8.33e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.926    0.391    1.536    1.926    1.966   -0.040    5.30e-02   2.64e-02   2.01e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.830. Damped up, return with the residue |dy/dt| ~= 10^-0004, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.130
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
Q_H      =   3.4645008762e-01
Q_N      =   5.5125333402e-04
Q_NH     =   3.4504457354e-03
Q_NH2    =   2.4525230765e-01
Q_v      =   4.0429590567e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.8356117739961715e+04     8.8356117451905069e+04     2.8805663974115374e-04     9.9999999673982232e-01    (1):H2+2#<->2H#         1.240    0.268    2.320   7.21e+03   7.36e+05   9.79e-03 
2    :    9.6497951654985698e-05     4.7907174126779707e-07     9.6018879913717899e-05     4.9645793827898851e-03    (2):N2+2#<->2N#         2.373    0.644    2.320   2.36e-05   1.58e+00   1.50e-05 
3    :    6.2282253148123870e-02     6.2090215388296434e-02     1.9203775982743580e-04     9.9691665361927873e-01    (3):N#+H#<->NH#+#       1.420   -0.116    2.320   3.26e+02   4.45e+01   7.33e+00 
4    :    4.1626073797411837e-02     4.1434036037584401e-02     1.9203775982743580e-04     9.9538659925598416e-01    (4):NH#+H#<->NH2#+#     1.550   -0.257    2.320   3.48e+01   4.18e-01   8.33e+01 
5    :    4.4996025733540519e-03     4.3075648135266157e-03     1.9203775982743580e-04     9.5732117299322084e-01    (5):NH2#+H#<->NH3+2#    1.926   -0.040    2.320   5.30e-02   2.64e-02   2.01e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.8805663974115374e-04	   -9.6018879913717899e-05	    1.9203775982743580e-04	
Eapp : 	                     2.320	                     2.320	                     2.320	

Elapsed time: 00:00:02.552. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.55e-10	-2.55e-10	-2.55e-10	-2.55e-10	-2.55e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. 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-05	3.35e-05	3.35e-05	3.35e-05	3.35e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
8.18e-05	8.18e-05	8.18e-05	8.18e-05	8.18e-05	
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
2.17e-02	2.17e-02	2.17e-02	2.17e-02	2.17e-02	
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#+# 
   0.02	   0.02	   0.02	   0.02	   0.02		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.55e-10	-2.55e-10	-2.55e-10		(1):H2+2#<->2H#     
   9.78e-01	 9.78e-01	 9.78e-01		(2):N2+2#<->2N#     
   3.35e-05	 3.35e-05	 3.35e-05		(3):N#+H#<->NH#+#   
   8.18e-05	 8.18e-05	 8.18e-05		(4):NH#+H#<->NH2#+# 
   2.17e-02	 2.17e-02	 2.17e-02		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.98	   0.98	   0.98		(2):N2+2#<->2N#     
   0.02	   0.02	   0.02		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.93e-01	-6.93e-01	-6.93e-01	-6.93e-01	-6.93e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.10e-03	-1.10e-03	-1.10e-03	-1.10e-03	-1.10e-03	
Calculate the degree of rate control of intermediate of species (Q_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
-6.90e-03	-6.90e-03	-6.90e-03	-6.90e-03	-6.90e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.91e-01	-4.91e-01	-4.91e-01	-4.91e-01	-4.91e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-8.09e-01	-8.09e-01	-8.09e-01	-8.09e-01	-8.09e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.69	  -0.69	  -0.69	  -0.69	  -0.69		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 
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		Q_NH2
  -0.81	  -0.81	  -0.81	  -0.81	  -0.81		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.93e-01	-6.93e-01	-6.93e-01		Q_H  
  -1.10e-03	-1.10e-03	-1.10e-03		Q_N  
  -6.90e-03	-6.90e-03	-6.90e-03		Q_NH 
  -4.91e-01	-4.91e-01	-4.91e-01		Q_NH2
  -8.09e-01	-8.09e-01	-8.09e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.69	  -0.69	  -0.69		Q_H  
  -0.49	  -0.49	  -0.49		Q_NH2
  -0.81	  -0.81	  -0.81		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
7.81e-02	7.81e-02	7.81e-02	7.81e-02	7.81e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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_NH3)
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
4.86e-01	4.86e-01	4.86e-01	4.86e-01	4.86e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.08	   0.08	   0.08	   0.08	   0.08		P_H2 
  -0.98	  -0.98	  -0.98	  -0.98	  -0.98		P_N2 
   0.49	   0.49	   0.49	   0.49	   0.49		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.81e-02	 7.81e-02	 7.81e-02		P_H2 
  -9.83e-01	-9.83e-01	-9.83e-01		P_N2 
   4.86e-01	 4.86e-01	 4.86e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.08	   0.08	   0.08		P_H2 
  -0.98	  -0.98	  -0.98		P_N2 
   0.49	   0.49	   0.49		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.08e+00	1.08e+00	1.08e+00	1.08e+00	1.08e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.08	   1.08	   1.08	   1.08	   1.08		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.08e+00	 1.08e+00	 1.08e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.08	   1.08	   1.08		E1

    
Progress : [========================================================>>                                          ]
Ratio    :   228/  401; Percent :  56.85%; Used Time :      00:06:23; Left Time :      00:04:57

D:\CATKINAS\Examples/result_curve/par1/data158.mat

Run the sample 159 now @ E1/eV: -0.42 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.165    0.971   -0.806    1.242    0.971    0.271    7.01e+03   7.54e+05   9.30e-03    TST     TST
(2):N2+2#<->2N#         0.885    1.725   -0.840    2.389    1.725    0.664    1.80e-05   1.70e+00   1.06e-05    TST     TST
(3):N#+H#<->NH#+#       1.420    1.537   -0.117    1.420    1.537   -0.117    3.28e+02   4.37e+01   7.52e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.548    1.809   -0.261    1.548    1.809   -0.261    3.60e+01   4.00e-01   9.01e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.923    0.396    1.527    1.923    1.972   -0.049    5.54e-02   2.38e-02   2.33e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.058. Damped up, return with the residue |dy/dt| ~= 10^-0006, |dlog(y)/dt| ~= 10^00009.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.367
Elapsed time: 00:00:00.151. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.5123999042e-01
Q_N      =   4.7919545650e-04
Q_NH     =   3.0000437400e-03
Q_NH2    =   2.2465546132e-01
Q_v      =   4.2062530907e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.3003082177204808e+04     9.3003081938928794e+04     2.3827601536148448e-04     9.9999999743797718e-01    (1):H2+2#<->2H#         1.242    0.271    2.328   7.01e+03   7.54e+05   9.30e-03 
2    :    7.9815885139730521e-05     3.9054668590235601e-07     7.9425338453828162e-05     4.8930947169055546e-03    (2):N2+2#<->2N#         2.389    0.664    2.328   1.80e-05   1.70e+00   1.06e-05 
3    :    5.5259834629201567e-02     5.5100983952293910e-02     1.5885067690765632e-04     9.9712538631406411e-01    (3):N#+H#<->NH#+#       1.420   -0.117    2.328   3.28e+02   4.37e+01   7.52e+00 
4    :    3.7937734912074292e-02     3.7778884235166635e-02     1.5885067690765632e-04     9.9581285816678788e-01    (4):NH#+H#<->NH2#+#     1.548   -0.261    2.328   3.60e+01   4.00e-01   9.01e+01 
5    :    4.3729404154936730e-03     4.2140897385860160e-03     1.5885067690765632e-04     9.6367417302444003e-01    (5):NH2#+H#<->NH3+2#    1.923   -0.049    2.328   5.54e-02   2.38e-02   2.33e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.3827601536148448e-04	   -7.9425338453828162e-05	    1.5885067690765632e-04	
Eapp : 	                     2.328	                     2.328	                     2.328	

Elapsed time: 00:00:02.811. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.68e-10	-2.68e-10	-2.68e-10	-2.68e-10	-2.68e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
9.83e-01	9.83e-01	9.83e-01	9.83e-01	9.83e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
3.05e-05	3.05e-05	3.05e-05	3.05e-05	3.05e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
6.95e-05	6.95e-05	6.95e-05	6.95e-05	6.95e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.69e-02	1.69e-02	1.69e-02	1.69e-02	1.69e-02	
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#+# 
   0.02	   0.02	   0.02	   0.02	   0.02		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.68e-10	-2.68e-10	-2.68e-10		(1):H2+2#<->2H#     
   9.83e-01	 9.83e-01	 9.83e-01		(2):N2+2#<->2N#     
   3.05e-05	 3.05e-05	 3.05e-05		(3):N#+H#<->NH#+#   
   6.95e-05	 6.95e-05	 6.95e-05		(4):NH#+H#<->NH2#+# 
   1.69e-02	 1.69e-02	 1.69e-02		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.98	   0.98	   0.98		(2):N2+2#<->2N#     
   0.02	   0.02	   0.02		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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-01	-7.02e-01	-7.02e-01	-7.02e-01	-7.02e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-9.58e-04	-9.58e-04	-9.58e-04	-9.58e-04	-9.58e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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-03	-6.00e-03	-6.00e-03	-6.00e-03	-6.00e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.49e-01	-4.49e-01	-4.49e-01	-4.49e-01	-4.49e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-8.41e-01	-8.41e-01	-8.41e-01	-8.41e-01	-8.41e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.70	  -0.70	  -0.70	  -0.70	  -0.70		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 
  -0.45	  -0.45	  -0.45	  -0.45	  -0.45		Q_NH2
  -0.84	  -0.84	  -0.84	  -0.84	  -0.84		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.02e-01	-7.02e-01	-7.02e-01		Q_H  
  -9.58e-04	-9.58e-04	-9.58e-04		Q_N  
  -6.00e-03	-6.00e-03	-6.00e-03		Q_NH 
  -4.49e-01	-4.49e-01	-4.49e-01		Q_NH2
  -8.41e-01	-8.41e-01	-8.41e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.70	  -0.70	  -0.70		Q_H  
  -0.45	  -0.45	  -0.45		Q_NH2
  -0.84	  -0.84	  -0.84		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
1.05e-01	1.05e-01	1.05e-01	1.05e-01	1.05e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-9.88e-01	-9.88e-01	-9.88e-01	-9.88e-01	-9.88e-01	
Calculate the degree of rate control of pressure of species (P_NH3)
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
4.49e-01	4.49e-01	4.49e-01	4.49e-01	4.49e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.10	   0.10	   0.10	   0.10	   0.10		P_H2 
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		P_N2 
   0.45	   0.45	   0.45	   0.45	   0.45		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.05e-01	 1.05e-01	 1.05e-01		P_H2 
  -9.88e-01	-9.88e-01	-9.88e-01		P_N2 
   4.49e-01	 4.49e-01	 4.49e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.10	   0.10	   0.10		P_H2 
  -0.99	  -0.99	  -0.99		P_N2 
   0.45	   0.45	   0.45		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.12e+00	1.12e+00	1.12e+00	1.12e+00	1.12e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.12	   1.12	   1.12	   1.12	   1.12		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.12e+00	 1.12e+00	 1.12e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.12	   1.12	   1.12		E1

    
Progress : [============>>                                                                                      ]
Ratio    :    52/  401; Percent :  12.96%; Used Time :      00:01:53; Left Time :      00:12:58

D:\CATKINAS\Examples/result_curve/par1/data159.mat

Run the sample 160 now @ E1/eV: -0.41 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.166    0.969   -0.803    1.244    0.969    0.274    6.82e+03   7.72e+05   8.83e-03    TST     TST
(2):N2+2#<->2N#         0.900    1.720   -0.820    2.405    1.720    0.684    1.38e-05   1.83e+00   7.52e-06    TST     TST
(3):N#+H#<->NH#+#       1.419    1.538   -0.118    1.419    1.538   -0.118    3.31e+02   4.28e+01   7.72e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.546    1.811   -0.266    1.546    1.811   -0.266    3.72e+01   3.82e-01   9.73e+01    TST     TST
(5):NH2#+H#<->NH3+2#    1.921    0.402    1.519    1.921    1.978   -0.057    5.80e-02   2.15e-02   2.69e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.765. Damped up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.037
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
Q_H      =   3.5512659908e-01
Q_N      =   4.1585244860e-04
Q_NH     =   2.6039948888e-03
Q_NH2    =   2.0543076222e-01
Q_v      =   4.3642279136e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.7362112202564153e+04     9.7362112006539857e+04     1.9602428913864569e-04     9.9999999798664707e-01    (1):H2+2#<->2H#         1.244    0.274    2.337   6.82e+03   7.72e+05   8.83e-03 
2    :    6.5658733735047601e-05     3.1730402216570272e-07     6.5341429712881892e-05     4.8326247570676323e-03    (2):N2+2#<->2N#         2.405    0.684    2.337   1.38e-05   1.83e+00   7.52e-06 
3    :    4.8813047212363077e-02     4.8682364352937310e-02     1.3068285942576378e-04     9.9732278833449539e-01    (3):N#+H#<->NH#+#       1.419   -0.118    2.337   3.31e+02   4.28e+01   7.72e+00 
4    :    3.4423376403583103e-02     3.4292693544157336e-02     1.3068285942576378e-04     9.9620365945822320e-01    (4):NH#+H#<->NH2#+#     1.546   -0.266    2.337   3.72e+01   3.82e-01   9.73e+01 
5    :    4.2309076549559036e-03     4.1002247955301396e-03     1.3068285942576378e-04     9.6911233473207870e-01    (5):NH2#+H#<->NH3+2#    1.921   -0.057    2.337   5.80e-02   2.15e-02   2.69e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.9602428913864569e-04	   -6.5341429712881892e-05	    1.3068285942576378e-04	
Eapp : 	                     2.337	                     2.337	                     2.337	

Elapsed time: 00:00:02.423. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.60e-10	-2.60e-10	-2.60e-10	-2.60e-10	-2.60e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.036. 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-05	2.79e-05	2.79e-05	2.79e-05	2.79e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
5.92e-05	5.92e-05	5.92e-05	5.92e-05	5.92e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.039. 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	
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#+# 
   0.01	   0.01	   0.01	   0.01	   0.01		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.60e-10	-2.60e-10	-2.60e-10		(1):H2+2#<->2H#     
   9.87e-01	 9.87e-01	 9.87e-01		(2):N2+2#<->2N#     
   2.79e-05	 2.79e-05	 2.79e-05		(3):N#+H#<->NH#+#   
   5.92e-05	 5.92e-05	 5.92e-05		(4):NH#+H#<->NH2#+# 
   1.32e-02	 1.32e-02	 1.32e-02		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.99	   0.99	   0.99		(2):N2+2#<->2N#     
   0.01	   0.01	   0.01		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.10e-01	-7.10e-01	-7.10e-01	-7.10e-01	-7.10e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-8.32e-04	-8.32e-04	-8.32e-04	-8.32e-04	-8.32e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.030. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.21e-03	-5.21e-03	-5.21e-03	-5.21e-03	-5.21e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.039. 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-01	-4.11e-01	-4.11e-01	-4.11e-01	-4.11e-01	
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
-8.73e-01	-8.73e-01	-8.73e-01	-8.73e-01	-8.73e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		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 
  -0.41	  -0.41	  -0.41	  -0.41	  -0.41		Q_NH2
  -0.87	  -0.87	  -0.87	  -0.87	  -0.87		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.10e-01	-7.10e-01	-7.10e-01		Q_H  
  -8.32e-04	-8.32e-04	-8.32e-04		Q_N  
  -5.21e-03	-5.21e-03	-5.21e-03		Q_NH 
  -4.11e-01	-4.11e-01	-4.11e-01		Q_NH2
  -8.73e-01	-8.73e-01	-8.73e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.71	  -0.71	  -0.71		Q_H  
  -0.41	  -0.41	  -0.41		Q_NH2
  -0.87	  -0.87	  -0.87		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
1.29e-01	1.29e-01	1.29e-01	1.29e-01	1.29e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.036. 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	
   0.13	   0.13	   0.13	   0.13	   0.13		P_H2 
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		P_N2 
   0.41	   0.41	   0.41	   0.41	   0.41		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.29e-01	 1.29e-01	 1.29e-01		P_H2 
  -9.92e-01	-9.92e-01	-9.92e-01		P_N2 
   4.13e-01	 4.13e-01	 4.13e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.13	   0.13	   0.13		P_H2 
  -0.99	  -0.99	  -0.99		P_N2 
   0.41	   0.41	   0.41		P_NH3

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
1.15e+00	1.15e+00	1.15e+00	1.15e+00	1.15e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.15	   1.15	   1.15	   1.15	   1.15		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.15e+00	 1.15e+00	 1.15e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.15	   1.15	   1.15		E1

    
Progress : [==================================================================================================>>]
Ratio    :   393/  401; Percent :  98.00%; Used Time :      00:10:33; Left Time :      00:00:13

D:\CATKINAS\Examples/result_curve/par1/data160.mat

Run the sample 161 now @ E1/eV: -0.4 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.168    0.968   -0.800    1.245    0.968    0.277    6.63e+03   7.91e+05   8.38e-03    TST     TST
(2):N2+2#<->2N#         0.916    1.716   -0.800    2.420    1.716    0.704    1.05e-05   1.98e+00   5.32e-06    TST     TST
(3):N#+H#<->NH#+#       1.419    1.539   -0.120    1.419    1.539   -0.120    3.33e+02   4.20e+01   7.92e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.544    1.814   -0.270    1.544    1.814   -0.270    3.85e+01   3.66e-01   1.05e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.918    0.408    1.510    1.918    1.984   -0.066    6.07e-02   1.95e-02   3.12e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.836. Damped up, return with the residue |dy/dt| ~= 10^-0003, |dlog(y)/dt| ~= 10^00008.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.138
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
Q_H      =   3.5815971640e-01
Q_N      =   3.6030171959e-04
Q_NH     =   2.2565669586e-03
Q_NH2    =   1.8754042639e-01
Q_v      =   4.5168298854e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0141710554755684e+05     1.0141710538709788e+05     1.6045896627847530e-04     9.9999999841783138e-01    (1):H2+2#<->2H#         1.245    0.277    2.346   6.63e+03   7.91e+05   8.38e-03 
2    :    5.3743290184106952e-05     2.5696809128185086e-07     5.3486322092825097e-05     4.7813985783446119e-03    (2):N2+2#<->2N#         2.420    0.704    2.346   1.05e-05   1.98e+00   5.32e-06 
3    :    4.2941483977841803e-02     4.2834511333656150e-02     1.0697264418565019e-04     9.9750887407056432e-01    (3):N#+H#<->NH#+#       1.419   -0.120    2.346   3.33e+02   4.20e+01   7.92e+00 
4    :    3.1106086823571053e-02     3.0999114179385404e-02     1.0697264418565019e-04     9.9656103820476094e-01    (4):NH#+H#<->NH2#+#     1.544   -0.270    2.346   3.85e+01   3.66e-01   1.05e+02 
5    :    4.0765122070047675e-03     3.9695395628191171e-03     1.0697264418565019e-04     9.7375878232332125e-01    (5):NH2#+H#<->NH3+2#    1.918   -0.066    2.346   6.07e-02   1.95e-02   3.12e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6045896627847530e-04	   -5.3486322092825097e-05	    1.0697264418565019e-04	
Eapp : 	                     2.346	                     2.346	                     2.346	

Elapsed time: 00:00:02.587. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.39e-10	-2.39e-10	-2.39e-10	-2.39e-10	-2.39e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.55e-05	2.55e-05	2.55e-05	2.55e-05	2.55e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
5.06e-05	5.06e-05	5.06e-05	5.06e-05	5.06e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.02e-02	1.02e-02	1.02e-02	1.02e-02	1.02e-02	
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#+# 
   0.01	   0.01	   0.01	   0.01	   0.01		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.39e-10	-2.39e-10	-2.39e-10		(1):H2+2#<->2H#     
   9.90e-01	 9.90e-01	 9.90e-01		(2):N2+2#<->2N#     
   2.55e-05	 2.55e-05	 2.55e-05		(3):N#+H#<->NH#+#   
   5.06e-05	 5.06e-05	 5.06e-05		(4):NH#+H#<->NH2#+# 
   1.02e-02	 1.02e-02	 1.02e-02		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.99	   0.99	   0.99		(2):N2+2#<->2N#     
   0.01	   0.01	   0.01		(5):NH2#+H#<->NH3+2#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.16e-01	-7.16e-01	-7.16e-01	-7.16e-01	-7.16e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-7.21e-04	-7.21e-04	-7.21e-04	-7.21e-04	-7.21e-04	
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
-4.51e-03	-4.51e-03	-4.51e-03	-4.51e-03	-4.51e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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_v)
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
-9.03e-01	-9.03e-01	-9.03e-01	-9.03e-01	-9.03e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.72	  -0.72	  -0.72	  -0.72	  -0.72		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 
  -0.38	  -0.38	  -0.38	  -0.38	  -0.38		Q_NH2
  -0.90	  -0.90	  -0.90	  -0.90	  -0.90		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.16e-01	-7.16e-01	-7.16e-01		Q_H  
  -7.21e-04	-7.21e-04	-7.21e-04		Q_N  
  -4.51e-03	-4.51e-03	-4.51e-03		Q_NH 
  -3.75e-01	-3.75e-01	-3.75e-01		Q_NH2
  -9.03e-01	-9.03e-01	-9.03e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.72	  -0.72	  -0.72		Q_H  
  -0.38	  -0.38	  -0.38		Q_NH2
  -0.90	  -0.90	  -0.90		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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 pressure of species (P_N2)
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
-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: 00:00:00.051. 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	
   0.15	   0.15	   0.15	   0.15	   0.15		P_H2 
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		P_N2 
   0.38	   0.38	   0.38	   0.38	   0.38		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.51e-01	 1.51e-01	 1.51e-01		P_H2 
  -9.94e-01	-9.94e-01	-9.94e-01		P_N2 
   3.80e-01	 3.80e-01	 3.80e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.15	   0.15	   0.15		P_H2 
  -0.99	  -0.99	  -0.99		P_N2 
   0.38	   0.38	   0.38		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.17e+00	1.17e+00	1.17e+00	1.17e+00	1.17e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.17	   1.17	   1.17	   1.17	   1.17		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.17e+00	 1.17e+00	 1.17e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.17	   1.17	   1.17		E1

    
Progress : [=======================>>                                                                           ]
Ratio    :    94/  401; Percent :  23.44%; Used Time :      00:02:57; Left Time :      00:09:50

D:\CATKINAS\Examples/result_curve/par1/data161.mat

Run the sample 162 now @ E1/eV: -0.39 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.170    0.967   -0.797    1.247    0.967    0.280    6.45e+03   8.10e+05   7.96e-03    TST     TST
(2):N2+2#<->2N#         0.932    1.712   -0.780    2.436    1.712    0.724    8.05e-06   2.14e+00   3.77e-06    TST     TST
(3):N#+H#<->NH#+#       1.418    1.540   -0.122    1.418    1.540   -0.122    3.35e+02   4.12e+01   8.13e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.542    1.816   -0.275    1.542    1.816   -0.275    3.98e+01   3.50e-01   1.14e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.915    0.414    1.502    1.915    1.990   -0.074    6.35e-02   1.76e-02   3.61e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.805. Damped up, return with the residue |dy/dt| ~= 10^-0001, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.125
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
Q_H      =   3.6039111748e-01
Q_N      =   3.1169426043e-04
Q_NH     =   1.9524811654e-03
Q_NH2    =   1.7093900461e-01
Q_v      =   4.6640570248e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0515745036372555e+05     1.0515745023298140e+05     1.3074416363487555e-04     9.9999999875668188e-01    (1):H2+2#<->2H#         1.247    0.280    2.356   6.45e+03   8.10e+05   7.96e-03 
2    :    4.3788857071000130e-05     2.0746919270828077e-07     4.3581387878291845e-05     4.7379449153442405e-03    (2):N2+2#<->2N#         2.436    0.724    2.356   8.05e-06   2.14e+00   3.77e-06 
3    :    3.7632007096152685e-02     3.7544844320396099e-02     8.7162775756583689e-05     9.9768381273063977e-01    (3):N#+H#<->NH#+#       1.418   -0.122    2.356   3.35e+02   4.12e+01   8.13e+00 
4    :    2.8000876807036331e-02     2.7913714031279749e-02     8.7162775756583689e-05     9.9688714120071120e-01    (4):NH#+H#<->NH2#+#     1.542   -0.275    2.356   3.98e+01   3.50e-01   1.14e+02 
5    :    3.9125923706860057e-03     3.8254295949294221e-03     8.7162775756583689e-05     9.7772250019970741e-01    (5):NH2#+H#<->NH3+2#    1.915   -0.074    2.356   6.35e-02   1.76e-02   3.61e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3074416363487555e-04	   -4.3581387878291845e-05	    8.7162775756583689e-05	
Eapp : 	                     2.356	                     2.356	                     2.356	

Elapsed time: 00:00:02.561. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.12e-10	-2.12e-10	-2.12e-10	-2.12e-10	-2.12e-10	
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
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: 00:00:00.049. 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-05	2.33e-05	2.33e-05	2.33e-05	2.33e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
4.34e-05	4.34e-05	4.34e-05	4.34e-05	4.34e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
7.93e-03	7.93e-03	7.93e-03	7.93e-03	7.93e-03	
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#+# 
   0.01	   0.01	   0.01	   0.01	   0.01		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.12e-10	-2.12e-10	-2.12e-10		(1):H2+2#<->2H#     
   9.92e-01	 9.92e-01	 9.92e-01		(2):N2+2#<->2N#     
   2.33e-05	 2.33e-05	 2.33e-05		(3):N#+H#<->NH#+#   
   4.34e-05	 4.34e-05	 4.34e-05		(4):NH#+H#<->NH2#+# 
   7.93e-03	 7.93e-03	 7.93e-03		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.99	   0.99	   0.99		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.21e-01	-7.21e-01	-7.21e-01	-7.21e-01	-7.21e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-6.23e-04	-6.23e-04	-6.23e-04	-6.23e-04	-6.23e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-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_NH2)
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
-3.42e-01	-3.42e-01	-3.42e-01	-3.42e-01	-3.42e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-9.33e-01	-9.33e-01	-9.33e-01	-9.33e-01	-9.33e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.72	  -0.72	  -0.72	  -0.72	  -0.72		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 
  -0.34	  -0.34	  -0.34	  -0.34	  -0.34		Q_NH2
  -0.93	  -0.93	  -0.93	  -0.93	  -0.93		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.21e-01	-7.21e-01	-7.21e-01		Q_H  
  -6.23e-04	-6.23e-04	-6.23e-04		Q_N  
  -3.90e-03	-3.90e-03	-3.90e-03		Q_NH 
  -3.42e-01	-3.42e-01	-3.42e-01		Q_NH2
  -9.33e-01	-9.33e-01	-9.33e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.72	  -0.72	  -0.72		Q_H  
  -0.34	  -0.34	  -0.34		Q_NH2
  -0.93	  -0.93	  -0.93		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.70e-01	1.70e-01	1.70e-01	1.70e-01	1.70e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.096. 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	
   0.17	   0.17	   0.17	   0.17	   0.17		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.35	   0.35	   0.35	   0.35	   0.35		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.70e-01	 1.70e-01	 1.70e-01		P_H2 
  -9.97e-01	-9.97e-01	-9.97e-01		P_N2 
   3.48e-01	 3.48e-01	 3.48e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.17	   0.17	   0.17		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.35	   0.35	   0.35		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
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    :   220/  401; Percent :  54.86%; Used Time :      00:06:12; Left Time :      00:05:12

D:\CATKINAS\Examples/result_curve/par1/data162.mat

Run the sample 163 now @ E1/eV: -0.38 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.171    0.965   -0.794    1.249    0.965    0.283    6.27e+03   8.29e+05   7.56e-03    TST     TST
(2):N2+2#<->2N#         0.947    1.707   -0.760    2.451    1.707    0.744    6.15e-06   2.30e+00   2.67e-06    TST     TST
(3):N#+H#<->NH#+#       1.418    1.541   -0.123    1.418    1.541   -0.123    3.37e+02   4.04e+01   8.34e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.540    1.819   -0.279    1.540    1.819   -0.279    4.11e+01   3.35e-01   1.23e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.913    0.420    1.493    1.913    1.996   -0.083    6.65e-02   1.59e-02   4.18e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.475. Damped up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.691
Elapsed time: 00:00:00.081. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   3.6187360589e-01
Q_N      =   2.6925334740e-04
Q_NH     =   1.6869048103e-03
Q_NH2    =   1.5557500421e-01
Q_v      =   4.8059523175e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0857750580425648e+05     1.0857750569817275e+05     1.0608372283775782e-04     9.9999999902296777e-01    (1):H2+2#<->2H#         1.249    0.283    2.367   6.27e+03   8.29e+05   7.56e-03 
2    :    3.5528260648797030e-05     1.6701970287775205e-07     3.5361240945919272e-05     4.7010379857536670e-03    (2):N2+2#<->2N#         2.451    0.744    2.367   6.15e-06   2.30e+00   2.67e-06 
3    :    3.2861927969363609e-02     3.2791205487471775e-02     7.0722481891838545e-05     9.9784789005813135e-01    (3):N#+H#<->NH#+#       1.418   -0.123    2.367   3.37e+02   4.04e+01   8.34e+00 
4    :    2.5115883826043604e-02     2.5045161344151766e-02     7.0722481891838545e-05     9.9718415316850195e-01    (4):NH#+H#<->NH2#+#     1.540   -0.279    2.367   4.11e+01   3.35e-01   1.23e+02 
5    :    3.7417806777372171e-03     3.6710581958453786e-03     7.0722481891838545e-05     9.8109924445528784e-01    (5):NH2#+H#<->NH3+2#    1.913   -0.083    2.367   6.65e-02   1.59e-02   4.18e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0608372283775782e-04	   -3.5361240945919272e-05	    7.0722481891838545e-05	
Eapp : 	                     2.367	                     2.367	                     2.367	

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: 00:00:00.037. 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-10	-1.84e-10	-1.84e-10	-1.84e-10	-1.84e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.038. 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-05	2.14e-05	2.14e-05	2.14e-05	2.14e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
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 ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.039. 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	
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#+# 
   0.01	   0.01	   0.01	   0.01	   0.01		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.84e-10	-1.84e-10	-1.84e-10		(1):H2+2#<->2H#     
   9.94e-01	 9.94e-01	 9.94e-01		(2):N2+2#<->2N#     
   2.14e-05	 2.14e-05	 2.14e-05		(3):N#+H#<->NH#+#   
   3.74e-05	 3.74e-05	 3.74e-05		(4):NH#+H#<->NH2#+# 
   6.13e-03	 6.13e-03	 6.13e-03		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   0.99	   0.99	   0.99		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.24e-01	-7.24e-01	-7.24e-01	-7.24e-01	-7.24e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.041. 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-04	-5.39e-04	-5.39e-04	-5.39e-04	-5.39e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.033. 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-03	-3.37e-03	-3.37e-03	-3.37e-03	-3.37e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.031. 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_v)
Elapsed time: 00:00:00.039. 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-01	-9.61e-01	-9.61e-01	-9.61e-01	-9.61e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.72	  -0.72	  -0.72	  -0.72	  -0.72		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 
  -0.31	  -0.31	  -0.31	  -0.31	  -0.31		Q_NH2
  -0.96	  -0.96	  -0.96	  -0.96	  -0.96		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.24e-01	-7.24e-01	-7.24e-01		Q_H  
  -5.39e-04	-5.39e-04	-5.39e-04		Q_N  
  -3.37e-03	-3.37e-03	-3.37e-03		Q_NH 
  -3.11e-01	-3.11e-01	-3.11e-01		Q_NH2
  -9.61e-01	-9.61e-01	-9.61e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.72	  -0.72	  -0.72		Q_H  
  -0.31	  -0.31	  -0.31		Q_NH2
  -0.96	  -0.96	  -0.96		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.028. 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-01	1.88e-01	1.88e-01	1.88e-01	1.88e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.032. 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: 00:00:00.032. 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-01	3.18e-01	3.18e-01	3.18e-01	3.18e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.19	   0.19	   0.19	   0.19	   0.19		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.32	   0.32	   0.32	   0.32	   0.32		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.88e-01	 1.88e-01	 1.88e-01		P_H2 
  -9.99e-01	-9.99e-01	-9.99e-01		P_N2 
   3.18e-01	 3.18e-01	 3.18e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.19	   0.19	   0.19		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.32	   0.32	   0.32		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.037. 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	
   1.22	   1.22	   1.22	   1.22	   1.22		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.22e+00	 1.22e+00	 1.22e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.22	   1.22	   1.22		E1

    
Progress : [===================================================================================================>]
Ratio    :   397/  401; Percent :  99.00%; Used Time :      00:10:40; Left Time :      00:00:06

D:\CATKINAS\Examples/result_curve/par1/data163.mat

Run the sample 164 now @ E1/eV: -0.37 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.173    0.964   -0.791    1.250    0.964    0.286    6.10e+03   8.49e+05   7.18e-03    TST     TST
(2):N2+2#<->2N#         0.963    1.703   -0.740    2.467    1.703    0.764    4.70e-06   2.49e+00   1.89e-06    TST     TST
(3):N#+H#<->NH#+#       1.418    1.542   -0.125    1.418    1.542   -0.125    3.40e+02   3.97e+01   8.56e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.538    1.822   -0.283    1.538    1.822   -0.283    4.25e+01   3.20e-01   1.33e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.910    0.426    1.484    1.910    2.002   -0.091    6.96e-02   1.44e-02   4.84e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.177. Time's up, return with the residue |dy/dt| ~= 10^-0193, |dlog(y)/dt| ~= 10^00085. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.505
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
Q_H      =   3.6266020908e-01
Q_N      =   2.3227217094e-04
Q_NH     =   1.4554372472e-03
Q_NH2    =   1.4139234457e-01
Q_v      =   4.9425973693e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1167604230225114e+05     1.1167604221650925e+05     8.5741903935836696e-05     9.9999999923222649e-01    (1):H2+2#<->2H#         1.250    0.286    2.378   6.10e+03   8.49e+05   7.18e-03 
2    :    2.8714722462237062e-05     1.3408781695816385e-07     2.8580634645278900e-05     4.6696539426596823e-03    (2):N2+2#<->2N#         2.467    0.764    2.378   4.70e-06   2.49e+00   1.89e-06 
3    :    2.8601751482126497e-02     2.8544590212835938e-02     5.7161269290557800e-05     9.9800147661144878e-01    (3):N#+H#<->NH#+#       1.418   -0.125    2.378   3.40e+02   3.97e+01   8.56e+00 
4    :    2.2453531426675437e-02     2.2396370157384878e-02     5.7161269290557800e-05     9.9745424146410000e-01    (4):NH#+H#<->NH2#+#     1.538   -0.283    2.378   4.25e+01   3.20e-01   1.33e+02 
5    :    3.5664787954901855e-03     3.5093175261996278e-03     5.7161269290557800e-05     9.8397263167165372e-01    (5):NH2#+H#<->NH3+2#    1.910   -0.091    2.378   6.96e-02   1.44e-02   4.84e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.5741903935836696e-05	   -2.8580634645278900e-05	    5.7161269290557800e-05	
Eapp : 	                     2.378	                     2.378	                     2.378	

Elapsed time: 00:00:05.021. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.56e-10	-1.56e-10	-1.56e-10	-1.56e-10	-1.56e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
9.95e-01	9.95e-01	9.95e-01	9.95e-01	9.95e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->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
1.96e-05	1.96e-05	1.96e-05	1.96e-05	1.96e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.23e-05	3.23e-05	3.23e-05	3.23e-05	3.23e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.74e-03	4.74e-03	4.74e-03	4.74e-03	4.74e-03	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.56e-10	-1.56e-10	-1.56e-10		(1):H2+2#<->2H#     
   9.95e-01	 9.95e-01	 9.95e-01		(2):N2+2#<->2N#     
   1.96e-05	 1.96e-05	 1.96e-05		(3):N#+H#<->NH#+#   
   3.23e-05	 3.23e-05	 3.23e-05		(4):NH#+H#<->NH2#+# 
   4.74e-03	 4.74e-03	 4.74e-03		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.25e-01	-7.25e-01	-7.25e-01	-7.25e-01	-7.25e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.65e-04	-4.65e-04	-4.65e-04	-4.65e-04	-4.65e-04	
Calculate the degree of rate control of intermediate of species (Q_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
-2.91e-03	-2.91e-03	-2.91e-03	-2.91e-03	-2.91e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.83e-01	-2.83e-01	-2.83e-01	-2.83e-01	-2.83e-01	
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
-9.89e-01	-9.89e-01	-9.89e-01	-9.89e-01	-9.89e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.73	  -0.73	  -0.73	  -0.73	  -0.73		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 
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		Q_NH2
  -0.99	  -0.99	  -0.99	  -0.99	  -0.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.25e-01	-7.25e-01	-7.25e-01		Q_H  
  -4.65e-04	-4.65e-04	-4.65e-04		Q_N  
  -2.91e-03	-2.91e-03	-2.91e-03		Q_NH 
  -2.83e-01	-2.83e-01	-2.83e-01		Q_NH2
  -9.89e-01	-9.89e-01	-9.89e-01		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.73	  -0.73	  -0.73		Q_H  
  -0.28	  -0.28	  -0.28		Q_NH2
  -0.99	  -0.99	  -0.99		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.053. 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-01	2.04e-01	2.04e-01	2.04e-01	2.04e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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
2.91e-01	2.91e-01	2.91e-01	2.91e-01	2.91e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.20	   0.20	   0.20	   0.20	   0.20		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.29	   0.29	   0.29	   0.29	   0.29		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.04e-01	 2.04e-01	 2.04e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   2.91e-01	 2.91e-01	 2.91e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.20	   0.20	   0.20		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.29	   0.29	   0.29		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.25e+00	1.25e+00	1.25e+00	1.25e+00	1.25e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.25	   1.25	   1.25	   1.25	   1.25		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.25e+00	 1.25e+00	 1.25e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.25	   1.25	   1.25		E1

    
Progress : [====================================================>>                                              ]
Ratio    :   210/  401; Percent :  52.36%; Used Time :      00:05:57; Left Time :      00:05:31

D:\CATKINAS\Examples/result_curve/par1/data164.mat

Run the sample 165 now @ E1/eV: -0.36 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.174    0.962   -0.788    1.252    0.962    0.289    5.93e+03   8.70e+05   6.82e-03    TST     TST
(2):N2+2#<->2N#         0.978    1.698   -0.720    2.483    1.698    0.784    3.59e-06   2.68e+00   1.34e-06    TST     TST
(3):N#+H#<->NH#+#       1.417    1.543   -0.126    1.417    1.543   -0.126    3.42e+02   3.89e+01   8.78e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.536    1.824   -0.288    1.536    1.824   -0.288    4.40e+01   3.07e-01   1.43e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.908    0.432    1.476    1.908    2.008   -0.100    7.28e-02   1.30e-02   5.61e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.182. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^14786. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.528
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
Q_H      =   3.6280349739e-01
Q_N      =   2.0011070464e-04
Q_NH     =   1.2540910829e-03
Q_NH2    =   1.2833166350e-01
Q_v      =   5.0741063732e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1445566251341059e+05     1.1445566244435600e+05     6.9054593496048862e-05     9.9999999939666950e-01    (1):H2+2#<->2H#         1.252    0.289    2.390   5.93e+03   8.70e+05   6.82e-03 
2    :    2.3125568358379562e-05     1.0737052636327720e-07     2.3018197832016284e-05     4.6429356761893996e-03    (2):N2+2#<->2N#         2.483    0.784    2.390   3.59e-06   2.68e+00   1.34e-06 
3    :    2.4817489691735476e-02     2.4771453296071444e-02     4.6036395664032568e-05     9.9814500192260125e-01    (3):N#+H#<->NH#+#       1.417   -0.126    2.390   3.42e+02   3.89e+01   8.78e+00 
4    :    2.0011612700422319e-02     1.9965576304758287e-02     4.6036395664032568e-05     9.9769951595839845e-01    (4):NH#+H#<->NH2#+#     1.536   -0.288    2.390   4.40e+01   3.07e-01   1.43e+02 
5    :    3.3888424257867179e-03     3.3428060301226854e-03     4.6036395664032568e-05     9.8641530355211327e-01    (5):NH2#+H#<->NH3+2#    1.908   -0.100    2.390   7.28e-02   1.30e-02   5.61e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.9054593496048862e-05	   -2.3018197832016284e-05	    4.6036395664032568e-05	
Eapp : 	                     2.390	                     2.390	                     2.390	

Elapsed time: 00:00:05.021. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.31e-10	-1.31e-10	-1.31e-10	-1.31e-10	-1.31e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. 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-05	1.80e-05	1.80e-05	1.80e-05	1.80e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.80e-05	2.80e-05	2.80e-05	2.80e-05	2.80e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-03	3.65e-03	3.65e-03	3.65e-03	3.65e-03	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.31e-10	-1.31e-10	-1.31e-10		(1):H2+2#<->2H#     
   9.96e-01	 9.96e-01	 9.96e-01		(2):N2+2#<->2N#     
   1.80e-05	 1.80e-05	 1.80e-05		(3):N#+H#<->NH#+#   
   2.80e-05	 2.80e-05	 2.80e-05		(4):NH#+H#<->NH2#+# 
   3.65e-03	 3.65e-03	 3.65e-03		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.26e-01	-7.26e-01	-7.26e-01	-7.26e-01	-7.26e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.00e-04	-4.00e-04	-4.00e-04	-4.00e-04	-4.00e-04	
Calculate the degree of rate control of intermediate of species (Q_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
-2.51e-03	-2.51e-03	-2.51e-03	-2.51e-03	-2.51e-03	
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
-2.57e-01	-2.57e-01	-2.57e-01	-2.57e-01	-2.57e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
  -0.73	  -0.73	  -0.73	  -0.73	  -0.73		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 
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		Q_NH2
  -1.01	  -1.01	  -1.01	  -1.01	  -1.01		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.26e-01	-7.26e-01	-7.26e-01		Q_H  
  -4.00e-04	-4.00e-04	-4.00e-04		Q_N  
  -2.51e-03	-2.51e-03	-2.51e-03		Q_NH 
  -2.57e-01	-2.57e-01	-2.57e-01		Q_NH2
  -1.01e+00	-1.01e+00	-1.01e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.73	  -0.73	  -0.73		Q_H  
  -0.26	  -0.26	  -0.26		Q_NH2
  -1.01	  -1.01	  -1.01		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.048. 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	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.049. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.22	   0.22	   0.22	   0.22	   0.22		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.27	   0.27	   0.27	   0.27	   0.27		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.17e-01	 2.17e-01	 2.17e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   2.65e-01	 2.65e-01	 2.65e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.22	   0.22	   0.22		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.27	   0.27	   0.27		P_NH3

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
1.27e+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    :    91/  401; Percent :  22.69%; Used Time :      00:02:54; Left Time :      00:10:07

D:\CATKINAS\Examples/result_curve/par1/data165.mat

Run the sample 166 now @ E1/eV: -0.35 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.176    0.961   -0.785    1.253    0.961    0.292    5.76e+03   8.90e+05   6.47e-03    TST     TST
(2):N2+2#<->2N#         0.994    1.694   -0.700    2.498    1.694    0.804    2.75e-06   2.89e+00   9.49e-07    TST     TST
(3):N#+H#<->NH#+#       1.417    1.544   -0.128    1.417    1.544   -0.128    3.44e+02   3.82e+01   9.01e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.534    1.827   -0.292    1.534    1.827   -0.292    4.55e+01   2.93e-01   1.55e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.905    0.437    1.468    1.905    2.013   -0.108    7.62e-02   1.17e-02   6.49e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.912. Damped up, return with the residue |dy/dt| ~= 10^-0003, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.229
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
Q_H      =   3.6235501468e-01
Q_N      =   1.7219205326e-04
Q_NH     =   1.0792700697e-03
Q_NH2    =   1.1633148352e-01
Q_v      =   5.2006203968e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1692222192948188e+05     1.1692222187404831e+05     5.5433564814264182e-05     9.9999999952589369e-01    (1):H2+2#<->2H#         1.253    0.292    2.402   5.76e+03   8.90e+05   6.47e-03 
2    :    1.8563621919802182e-05     8.5766981714119145e-08     1.8477854938088063e-05     4.6201642160482604e-03    (2):N2+2#<->2N#         2.498    0.804    2.402   2.75e-06   2.89e+00   9.49e-07 
3    :    2.1472566999107556e-02     2.1435611289231382e-02     3.6955709876176126e-05     9.9827893377267318e-01    (3):N#+H#<->NH#+#       1.417   -0.128    2.402   3.44e+02   3.82e+01   9.01e+00 
4    :    1.7784277866290089e-02     1.7747322156413912e-02     3.6955709876176126e-05     9.9792200109815954e-01    (4):NH#+H#<->NH2#+#     1.534   -0.292    2.402   4.55e+01   2.93e-01   1.55e+02 
5    :    3.2107750026383625e-03     3.1738192927621865e-03     3.6955709876176126e-05     9.8849009667578425e-01    (5):NH2#+H#<->NH3+2#    1.905   -0.108    2.402   7.62e-02   1.17e-02   6.49e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.5433564814264182e-05	   -1.8477854938088063e-05	    3.6955709876176126e-05	
Eapp : 	                     2.402	                     2.402	                     2.402	

Elapsed time: 00:00:02.673. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.09e-10	-1.09e-10	-1.09e-10	-1.09e-10	-1.09e-10	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
9.97e-01	9.97e-01	9.97e-01	9.97e-01	9.97e-01	
Calculate the degree of rate control of barrier of reaction ((3):N#+H#<->NH#+#)
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
1.65e-05	1.65e-05	1.65e-05	1.65e-05	1.65e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.44e-05	2.44e-05	2.44e-05	2.44e-05	2.44e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.81e-03	2.81e-03	2.81e-03	2.81e-03	2.81e-03	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.09e-10	-1.09e-10	-1.09e-10		(1):H2+2#<->2H#     
   9.97e-01	 9.97e-01	 9.97e-01		(2):N2+2#<->2N#     
   1.65e-05	 1.65e-05	 1.65e-05		(3):N#+H#<->NH#+#   
   2.44e-05	 2.44e-05	 2.44e-05		(4):NH#+H#<->NH2#+# 
   2.81e-03	 2.81e-03	 2.81e-03		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.25e-01	-7.25e-01	-7.25e-01	-7.25e-01	-7.25e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
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
-2.16e-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: 00:00:00.052. 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_v)
Elapsed time: 00:00:00.052. 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	
  -0.72	  -0.72	  -0.72	  -0.72	  -0.72		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 
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		Q_NH2
  -1.04	  -1.04	  -1.04	  -1.04	  -1.04		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.25e-01	-7.25e-01	-7.25e-01		Q_H  
  -3.44e-04	-3.44e-04	-3.44e-04		Q_N  
  -2.16e-03	-2.16e-03	-2.16e-03		Q_NH 
  -2.33e-01	-2.33e-01	-2.33e-01		Q_NH2
  -1.04e+00	-1.04e+00	-1.04e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.72	  -0.72	  -0.72		Q_H  
  -0.23	  -0.23	  -0.23		Q_NH2
  -1.04	  -1.04	  -1.04		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
2.29e-01	2.29e-01	2.29e-01	2.29e-01	2.29e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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
2.42e-01	2.42e-01	2.42e-01	2.42e-01	2.42e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.23	   0.23	   0.23	   0.23	   0.23		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.24	   0.24	   0.24	   0.24	   0.24		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.29e-01	 2.29e-01	 2.29e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   2.42e-01	 2.42e-01	 2.42e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.23	   0.23	   0.23		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.24	   0.24	   0.24		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.28e+00	1.28e+00	1.28e+00	1.28e+00	1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.28	   1.28	   1.28	   1.28	   1.28		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.28e+00	 1.28e+00	 1.28e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.28	   1.28	   1.28		E1

    
Progress : [==================================================================>>                                ]
Ratio    :   266/  401; Percent :  66.33%; Used Time :      00:07:23; Left Time :      00:03:49

D:\CATKINAS\Examples/result_curve/par1/data166.mat

Run the sample 167 now @ E1/eV: -0.34 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.178    0.960   -0.782    1.255    0.960    0.295    5.61e+03   9.12e+05   6.15e-03    TST     TST
(2):N2+2#<->2N#         1.010    1.690   -0.680    2.514    1.690    0.824    2.10e-06   3.12e+00   6.72e-07    TST     TST
(3):N#+H#<->NH#+#       1.416    1.545   -0.129    1.416    1.545   -0.129    3.46e+02   3.75e+01   9.25e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.532    1.829   -0.297    1.532    1.829   -0.297    4.70e+01   2.81e-01   1.68e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.902    0.443    1.459    1.902    2.019   -0.117    7.97e-02   1.06e-02   7.52e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.929. Damped up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00009.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.216
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
Q_H      =   3.6136481162e-01
Q_N      =   1.4799846481e-04
Q_NH     =   9.2774482688e-04
Q_NH2    =   1.0532924274e-01
Q_v      =   5.3223020235e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1908426563987270e+05     1.1908426559550682e+05     4.4365883155032950e-05     9.9999999962744124e-01    (1):H2+2#<->2H#         1.255    0.295    2.415   5.61e+03   9.12e+05   6.15e-03 
2    :    1.4856980755427414e-05     6.8353037083097524e-08     1.4788627718344316e-05     4.6007353854939492e-03    (2):N2+2#<->2N#         2.514    0.824    2.415   2.10e-06   3.12e+00   6.72e-07 
3    :    1.8529349732767153e-02     1.8499772477330464e-02     2.9577255436688631e-05     9.9840376182309387e-01    (3):N#+H#<->NH#+#       1.416   -0.129    2.415   3.46e+02   3.75e+01   9.25e+00 
4    :    1.5762914114279419e-02     1.5733336858842730e-02     2.9577255436688631e-05     9.9812361754798273e-01    (4):NH#+H#<->NH2#+#     1.532   -0.297    2.415   4.70e+01   2.81e-01   1.68e+02 
5    :    3.0339288857510103e-03     3.0043516303143217e-03     2.9577255436688631e-05     9.9025117049526123e-01    (5):NH2#+H#<->NH3+2#    1.902   -0.117    2.415   7.97e-02   1.06e-02   7.52e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.4365883155032950e-05	   -1.4788627718344316e-05	    2.9577255436688631e-05	
Eapp : 	                     2.415	                     2.415	                     2.415	

Elapsed time: 00:00:02.734. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-11	-8.94e-11	-8.94e-11	-8.94e-11	-8.94e-11	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.52e-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: 00:00:00.047. 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-05	2.13e-05	2.13e-05	2.13e-05	2.13e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.16e-03	2.16e-03	2.16e-03	2.16e-03	2.16e-03	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.94e-11	-8.94e-11	-8.94e-11		(1):H2+2#<->2H#     
   9.98e-01	 9.98e-01	 9.98e-01		(2):N2+2#<->2N#     
   1.52e-05	 1.52e-05	 1.52e-05		(3):N#+H#<->NH#+#   
   2.13e-05	 2.13e-05	 2.13e-05		(4):NH#+H#<->NH2#+# 
   2.16e-03	 2.16e-03	 2.16e-03		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.23e-01	-7.23e-01	-7.23e-01	-7.23e-01	-7.23e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.96e-04	-2.96e-04	-2.96e-04	-2.96e-04	-2.96e-04	
Calculate the degree of rate control of intermediate of species (Q_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
-1.86e-03	-1.86e-03	-1.86e-03	-1.86e-03	-1.86e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.11e-01	-2.11e-01	-2.11e-01	-2.11e-01	-2.11e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.06e+00	-1.06e+00	-1.06e+00	-1.06e+00	-1.06e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.72	  -0.72	  -0.72	  -0.72	  -0.72		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 
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		Q_NH2
  -1.06	  -1.06	  -1.06	  -1.06	  -1.06		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.23e-01	-7.23e-01	-7.23e-01		Q_H  
  -2.96e-04	-2.96e-04	-2.96e-04		Q_N  
  -1.86e-03	-1.86e-03	-1.86e-03		Q_NH 
  -2.11e-01	-2.11e-01	-2.11e-01		Q_NH2
  -1.06e+00	-1.06e+00	-1.06e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.72	  -0.72	  -0.72		Q_H  
  -0.21	  -0.21	  -0.21		Q_NH2
  -1.06	  -1.06	  -1.06		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.047. 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-01	2.40e-01	2.40e-01	2.40e-01	2.40e-01	
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: 00:00:00.047. 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-01	2.20e-01	2.20e-01	2.20e-01	2.20e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.24	   0.24	   0.24	   0.24	   0.24		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.22	   0.22	   0.22	   0.22	   0.22		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.40e-01	 2.40e-01	 2.40e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   2.20e-01	 2.20e-01	 2.20e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.24	   0.24	   0.24		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.22	   0.22	   0.22		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.30e+00	1.30e+00	1.30e+00	1.30e+00	1.30e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.30	   1.30	   1.30	   1.30	   1.30		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.30e+00	 1.30e+00	 1.30e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.30	   1.30	   1.30		E1

    
Progress : [==============================================================>>                                    ]
Ratio    :   249/  401; Percent :  62.09%; Used Time :      00:06:57; Left Time :      00:04:20

D:\CATKINAS\Examples/result_curve/par1/data167.mat

Run the sample 168 now @ E1/eV: -0.33 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.179    0.958   -0.779    1.257    0.958    0.298    5.45e+03   9.34e+05   5.84e-03    TST     TST
(2):N2+2#<->2N#         1.025    1.685   -0.660    2.529    1.685    0.844    1.60e-06   3.37e+00   4.76e-07    TST     TST
(3):N#+H#<->NH#+#       1.416    1.547   -0.131    1.416    1.547   -0.131    3.49e+02   3.68e+01   9.49e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.530    1.832   -0.301    1.530    1.832   -0.301    4.86e+01   2.69e-01   1.81e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.900    0.449    1.450    1.900    2.025   -0.125    8.34e-02   9.59e-03   8.70e+00    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.036. Damped up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.341
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
Q_H      =   3.5988107321e-01
Q_N      =   1.2706715225e-04
Q_NH     =   7.9662729127e-04
Q_NH2    =   9.5262193624e-02
Q_v      =   5.4393303873e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2095249474311838e+05     1.2095249470770826e+05     3.5410115401707214e-05     9.9999999970723952e-01    (1):H2+2#<->2H#         1.257    0.298    2.428   5.45e+03   9.34e+05   5.84e-03 
2    :    1.1857729299568868e-05     5.4357498999796896e-08     1.1803371800569070e-05     4.5841406585132001e-03    (2):N2+2#<->2N#         2.529    0.844    2.428   1.60e-06   3.37e+00   4.76e-07 
3    :    1.5950339576063739e-02     1.5926732832462601e-02     2.3606743601138141e-05     9.9851998488881299e-01    (3):N#+H#<->NH#+#       1.416   -0.131    2.428   3.49e+02   3.68e+01   9.49e+00 
4    :    1.3936912608355417e-02     1.3913305864754279e-02     2.3606743601138141e-05     9.9830617122568555e-01    (4):NH#+H#<->NH2#+#     1.530   -0.301    2.428   4.86e+01   2.69e-01   1.81e+02 
5    :    2.8597126966199088e-03     2.8361059530187705e-03     2.3606743601138141e-05     9.9174506459021550e-01    (5):NH2#+H#<->NH3+2#    1.900   -0.125    2.428   8.34e-02   9.59e-03   8.70e+00 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.5410115401707214e-05	   -1.1803371800569070e-05	    2.3606743601138141e-05	
Eapp : 	                     2.428	                     2.428	                     2.428	

Elapsed time: 00:00:02.868. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-7.29e-11	-7.29e-11	-7.29e-11	-7.29e-11	-7.29e-11	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.053. 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-05	1.40e-05	1.40e-05	1.40e-05	1.40e-05	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.87e-05	1.87e-05	1.87e-05	1.87e-05	1.87e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.66e-03	1.66e-03	1.66e-03	1.66e-03	1.66e-03	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.29e-11	-7.29e-11	-7.29e-11		(1):H2+2#<->2H#     
   9.98e-01	 9.98e-01	 9.98e-01		(2):N2+2#<->2N#     
   1.40e-05	 1.40e-05	 1.40e-05		(3):N#+H#<->NH#+#   
   1.87e-05	 1.87e-05	 1.87e-05		(4):NH#+H#<->NH2#+# 
   1.66e-03	 1.66e-03	 1.66e-03		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.20e-01	-7.20e-01	-7.20e-01	-7.20e-01	-7.20e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.54e-04	-2.54e-04	-2.54e-04	-2.54e-04	-2.54e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.59e-03	-1.59e-03	-1.59e-03	-1.59e-03	-1.59e-03	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.91e-01	-1.91e-01	-1.91e-01	-1.91e-01	-1.91e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.09e+00	-1.09e+00	-1.09e+00	-1.09e+00	-1.09e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.72	  -0.72	  -0.72	  -0.72	  -0.72		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 
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		Q_NH2
  -1.09	  -1.09	  -1.09	  -1.09	  -1.09		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.20e-01	-7.20e-01	-7.20e-01		Q_H  
  -2.54e-04	-2.54e-04	-2.54e-04		Q_N  
  -1.59e-03	-1.59e-03	-1.59e-03		Q_NH 
  -1.91e-01	-1.91e-01	-1.91e-01		Q_NH2
  -1.09e+00	-1.09e+00	-1.09e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.72	  -0.72	  -0.72		Q_H  
  -0.19	  -0.19	  -0.19		Q_NH2
  -1.09	  -1.09	  -1.09		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.047. 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-01	2.49e-01	2.49e-01	2.49e-01	2.49e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.046. 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-01	2.00e-01	2.00e-01	2.00e-01	2.00e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.25	   0.25	   0.25	   0.25	   0.25		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.20	   0.20	   0.20	   0.20	   0.20		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.49e-01	 2.49e-01	 2.49e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   2.00e-01	 2.00e-01	 2.00e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.25	   0.25	   0.25		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.20	   0.20	   0.20		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.32e+00	1.32e+00	1.32e+00	1.32e+00	1.32e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.32	   1.32	   1.32	   1.32	   1.32		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.32e+00	 1.32e+00	 1.32e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.32	   1.32	   1.32		E1

    
Progress : [===============================>>                                                                   ]
Ratio    :   128/  401; Percent :  31.92%; Used Time :      00:03:51; Left Time :      00:08:23

D:\CATKINAS\Examples/result_curve/par1/data168.mat

Run the sample 169 now @ E1/eV: -0.32 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.181    0.957   -0.776    1.258    0.957    0.301    5.30e+03   9.56e+05   5.54e-03    TST     TST
(2):N2+2#<->2N#         1.041    1.681   -0.640    2.545    1.681    0.864    1.23e-06   3.63e+00   3.37e-07    TST     TST
(3):N#+H#<->NH#+#       1.416    1.548   -0.132    1.416    1.548   -0.132    3.51e+02   3.61e+01   9.74e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.528    1.834   -0.306    1.528    1.834   -0.306    5.03e+01   2.57e-01   1.96e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.897    0.455    1.442    1.897    2.031   -0.134    8.73e-02   8.66e-03   1.01e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.069. Damped up, return with the residue |dy/dt| ~= 10^-0003, |dlog(y)/dt| ~= 10^00012.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.368
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
Q_H      =   3.5794983265e-01
Q_N      =   1.0898604103e-04
Q_NH     =   6.8334462387e-04
Q_NH2    =   8.6068172848e-02
Q_v      =   5.5518966384e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2253927270471273e+05     1.2253927267652212e+05     2.8190613274108914e-05     9.9999999976994625e-01    (1):H2+2#<->2H#         1.258    0.301    2.442   5.30e+03   9.56e+05   5.54e-03 
2    :    9.4400114850779587e-06     4.3140393708320937e-08     9.3968710913696376e-06     4.5699514006433085e-03    (2):N2+2#<->2N#         2.545    0.864    2.442   1.23e-06   3.63e+00   3.37e-07 
3    :    1.3699073383712424e-02     1.3680279641529685e-02     1.8793742182739275e-05     9.9862810121120427e-01    (3):N#+H#<->NH#+#       1.416   -0.132    2.442   3.51e+02   3.61e+01   9.74e+00 
4    :    1.2294322937836871e-02     1.2275529195654130e-02     1.8793742182739275e-05     9.9847134793206871e-01    (4):NH#+H#<->NH2#+#     1.528   -0.306    2.442   5.03e+01   2.57e-01   1.96e+02 
5    :    2.6893034553372996e-03     2.6705097131545603e-03     1.8793742182739275e-05     9.9301166919432593e-01    (5):NH2#+H#<->NH3+2#    1.897   -0.134    2.442   8.73e-02   8.66e-03   1.01e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.8190613274108914e-05	   -9.3968710913696376e-06	    1.8793742182739275e-05	
Eapp : 	                     2.442	                     2.442	                     2.442	

Elapsed time: 00:00:02.889. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-5.90e-11	-5.90e-11	-5.90e-11	-5.90e-11	-5.90e-11	
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
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: 00:00:00.053. 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: 00:00:00.052. 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-05	1.64e-05	1.64e-05	1.64e-05	1.64e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.28e-03	1.28e-03	1.28e-03	1.28e-03	1.28e-03	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.90e-11	-5.90e-11	-5.90e-11		(1):H2+2#<->2H#     
   9.99e-01	 9.99e-01	 9.99e-01		(2):N2+2#<->2N#     
   1.29e-05	 1.29e-05	 1.29e-05		(3):N#+H#<->NH#+#   
   1.64e-05	 1.64e-05	 1.64e-05		(4):NH#+H#<->NH2#+# 
   1.28e-03	 1.28e-03	 1.28e-03		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.16e-01	-7.16e-01	-7.16e-01	-7.16e-01	-7.16e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
Elapsed time: 00:00:00.052. 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: 00:00:00.052. 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 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
-1.11e+00	-1.11e+00	-1.11e+00	-1.11e+00	-1.11e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.72	  -0.72	  -0.72	  -0.72	  -0.72		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 
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		Q_NH2
  -1.11	  -1.11	  -1.11	  -1.11	  -1.11		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.16e-01	-7.16e-01	-7.16e-01		Q_H  
  -2.18e-04	-2.18e-04	-2.18e-04		Q_N  
  -1.37e-03	-1.37e-03	-1.37e-03		Q_NH 
  -1.72e-01	-1.72e-01	-1.72e-01		Q_NH2
  -1.11e+00	-1.11e+00	-1.11e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.72	  -0.72	  -0.72		Q_H  
  -0.17	  -0.17	  -0.17		Q_NH2
  -1.11	  -1.11	  -1.11		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
2.56e-01	2.56e-01	2.56e-01	2.56e-01	2.56e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.045. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.82e-01	1.82e-01	1.82e-01	1.82e-01	1.82e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.26	   0.26	   0.26	   0.26	   0.26		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.18	   0.18	   0.18	   0.18	   0.18		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.56e-01	 2.56e-01	 2.56e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.82e-01	 1.82e-01	 1.82e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.26	   0.26	   0.26		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.18	   0.18	   0.18		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.33e+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    :    69/  401; Percent :  17.20%; Used Time :      00:02:20; Left Time :      00:11:29

D:\CATKINAS\Examples/result_curve/par1/data169.mat

Run the sample 170 now @ E1/eV: -0.31 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.183    0.956   -0.773    1.260    0.956    0.304    5.15e+03   9.79e+05   5.26e-03    TST     TST
(2):N2+2#<->2N#         1.056    1.676   -0.620    2.561    1.676    0.884    9.36e-07   3.92e+00   2.39e-07    TST     TST
(3):N#+H#<->NH#+#       1.415    1.549   -0.134    1.415    1.549   -0.134    3.54e+02   3.54e+01   9.99e+00    TST     TST
(4):NH#+H#<->NH2#+#     1.526    1.837   -0.311    1.526    1.837   -0.311    5.20e+01   2.46e-01   2.11e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.894    0.461    1.434    1.894    2.037   -0.142    9.13e-02   7.83e-03   1.17e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.016. Damped up, return with the residue |dy/dt| ~= 10^-0005, |dlog(y)/dt| ~= 10^00008.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.299
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
Q_H      =   3.5561476320e-01
Q_N      =   9.3389535477e-05
Q_NH     =   5.8561315591e-04
Q_NH2    =   7.7686247035e-02
Q_v      =   5.6601998708e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2385817875990208e+05     1.2385817873751126e+05     2.2390806525814481e-05     9.9999999981922227e-01    (1):H2+2#<->2H#         1.260    0.304    2.456   5.15e+03   9.79e+05   5.26e-03 
2    :    7.4977755806637074e-06     3.4173405392212953e-08     7.4636021752714943e-06     4.5578058484897870e-03    (2):N2+2#<->2N#         2.561    0.884    2.456   9.36e-07   3.92e+00   2.39e-07 
3    :    1.1740772445671687e-02     1.1725845241321144e-02     1.4927204350542989e-05     9.9872860117001538e-01    (3):N#+H#<->NH#+#       1.415   -0.134    2.456   3.54e+02   3.54e+01   9.99e+00 
4    :    1.0822399449464578e-02     1.0807472245114035e-02     1.4927204350542989e-05     9.9862071212393833e-01    (4):NH#+H#<->NH2#+#     1.526   -0.311    2.456   5.20e+01   2.46e-01   2.11e+02 
5    :    2.5236622449736320e-03     2.5087350406230889e-03     1.4927204350542989e-05     9.9408510216441470e-01    (5):NH2#+H#<->NH3+2#    1.894   -0.142    2.456   9.13e-02   7.83e-03   1.17e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.2390806525814481e-05	   -7.4636021752714943e-06	    1.4927204350542989e-05	
Eapp : 	                     2.456	                     2.456	                     2.456	

Elapsed time: 00:00:02.646. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-4.75e-11	-4.75e-11	-4.75e-11	-4.75e-11	-4.75e-11	
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
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: 00:00:00.045. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.19e-05	1.19e-05	1.19e-05	1.19e-05	1.19e-05	
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
1.45e-05	1.45e-05	1.45e-05	1.45e-05	1.45e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.81e-04	9.81e-04	9.81e-04	9.81e-04	9.81e-04	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.75e-11	-4.75e-11	-4.75e-11		(1):H2+2#<->2H#     
   9.99e-01	 9.99e-01	 9.99e-01		(2):N2+2#<->2N#     
   1.19e-05	 1.19e-05	 1.19e-05		(3):N#+H#<->NH#+#   
   1.45e-05	 1.45e-05	 1.45e-05		(4):NH#+H#<->NH2#+# 
   9.81e-04	 9.81e-04	 9.81e-04		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.11e-01	-7.11e-01	-7.11e-01	-7.11e-01	-7.11e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.87e-04	-1.87e-04	-1.87e-04	-1.87e-04	-1.87e-04	
Calculate the degree of rate control of intermediate of species (Q_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
-1.17e-03	-1.17e-03	-1.17e-03	-1.17e-03	-1.17e-03	
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
-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_v)
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
-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	-1.13e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		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 
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		Q_NH2
  -1.13	  -1.13	  -1.13	  -1.13	  -1.13		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.11e-01	-7.11e-01	-7.11e-01		Q_H  
  -1.87e-04	-1.87e-04	-1.87e-04		Q_N  
  -1.17e-03	-1.17e-03	-1.17e-03		Q_NH 
  -1.55e-01	-1.55e-01	-1.55e-01		Q_NH2
  -1.13e+00	-1.13e+00	-1.13e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.71	  -0.71	  -0.71		Q_H  
  -0.16	  -0.16	  -0.16		Q_NH2
  -1.13	  -1.13	  -1.13		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.047. 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-01	2.63e-01	2.63e-01	2.63e-01	2.63e-01	
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: 00:00:00.045. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.65e-01	1.65e-01	1.65e-01	1.65e-01	1.65e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.26	   0.26	   0.26	   0.26	   0.26		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.16	   0.16	   0.16	   0.16	   0.16		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.63e-01	 2.63e-01	 2.63e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.65e-01	 1.65e-01	 1.65e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.26	   0.26	   0.26		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.16	   0.16	   0.16		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.34e+00	1.34e+00	1.34e+00	1.34e+00	1.34e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.34	   1.34	   1.34	   1.34	   1.34		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.34e+00	 1.34e+00	 1.34e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.34	   1.34	   1.34		E1

    
Progress : [================================================================================================>>  ]
Ratio    :   388/  401; Percent :  96.75%; Used Time :      00:10:27; Left Time :      00:00:21

D:\CATKINAS\Examples/result_curve/par1/data170.mat

Run the sample 171 now @ E1/eV: -0.3 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.184    0.954   -0.770    1.262    0.954    0.307    5.01e+03   1.00e+06   5.00e-03    TST     TST
(2):N2+2#<->2N#         1.072    1.672   -0.600    2.576    1.672    0.904    7.15e-07   4.23e+00   1.69e-07    TST     TST
(3):N#+H#<->NH#+#       1.415    1.550   -0.135    1.415    1.550   -0.135    3.56e+02   3.47e+01   1.03e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.525    1.840   -0.315    1.525    1.840   -0.315    5.37e+01   2.35e-01   2.28e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.892    0.467    1.425    1.892    2.043   -0.151    9.56e-02   7.08e-03   1.35e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.097. Damped up, return with the residue |dy/dt| ~= 10^-0003, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.479
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
Q_H      =   3.5291703948e-01
Q_N      =   7.9954377802e-05
Q_NH     =   5.0141284257e-04
Q_NH2    =   7.0057240747e-02
Q_v      =   5.7644435255e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2492361247579468e+05     1.2492361245804852e+05     1.7746170336676648e-05     9.9999999985794386e-01    (1):H2+2#<->2H#         1.262    0.307    2.470   5.01e+03   1.00e+06   5.00e-03 
2    :    5.9424126294163032e-06     2.7022517190754233e-08     5.9153901122255486e-06     4.5473983171391676e-03    (2):N2+2#<->2N#         2.576    0.904    2.470   7.15e-07   4.23e+00   1.69e-07 
3    :    1.0042782813043823e-02     1.0030952032819371e-02     1.1830780224451097e-05     9.9882196195569573e-01    (3):N#+H#<->NH#+#       1.415   -0.135    2.470   3.56e+02   3.47e+01   1.03e+01 
4    :    9.5080468914804945e-03     9.4962161112560443e-03     1.1830780224451097e-05     9.9875570867923968e-01    (4):NH#+H#<->NH2#+#     1.525   -0.315    2.470   5.37e+01   2.35e-01   2.28e+02 
5    :    2.3635522448700059e-03     2.3517214646455549e-03     1.1830780224451097e-05     9.9499449176546473e-01    (5):NH2#+H#<->NH3+2#    1.892   -0.151    2.470   9.56e-02   7.08e-03   1.35e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.7746170336676648e-05	   -5.9153901122255486e-06	    1.1830780224451097e-05	
Eapp : 	                     2.470	                     2.470	                     2.470	

Elapsed time: 00:00:02.878. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.81e-11	-3.81e-11	-3.81e-11	-3.81e-11	-3.81e-11	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.09e-05	1.09e-05	1.09e-05	1.09e-05	1.09e-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
1.28e-05	1.28e-05	1.28e-05	1.28e-05	1.28e-05	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
7.53e-04	7.53e-04	7.53e-04	7.53e-04	7.53e-04	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.81e-11	-3.81e-11	-3.81e-11		(1):H2+2#<->2H#     
   9.99e-01	 9.99e-01	 9.99e-01		(2):N2+2#<->2N#     
   1.09e-05	 1.09e-05	 1.09e-05		(3):N#+H#<->NH#+#   
   1.28e-05	 1.28e-05	 1.28e-05		(4):NH#+H#<->NH2#+# 
   7.53e-04	 7.53e-04	 7.53e-04		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.06e-01	-7.06e-01	-7.06e-01	-7.06e-01	-7.06e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.60e-04	-1.60e-04	-1.60e-04	-1.60e-04	-1.60e-04	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-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_NH2)
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
-1.40e-01	-1.40e-01	-1.40e-01	-1.40e-01	-1.40e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	-1.15e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.71	  -0.71	  -0.71	  -0.71	  -0.71		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 
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		Q_NH2
  -1.15	  -1.15	  -1.15	  -1.15	  -1.15		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.06e-01	-7.06e-01	-7.06e-01		Q_H  
  -1.60e-04	-1.60e-04	-1.60e-04		Q_N  
  -1.00e-03	-1.00e-03	-1.00e-03		Q_NH 
  -1.40e-01	-1.40e-01	-1.40e-01		Q_NH2
  -1.15e+00	-1.15e+00	-1.15e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.71	  -0.71	  -0.71		Q_H  
  -0.14	  -0.14	  -0.14		Q_NH2
  -1.15	  -1.15	  -1.15		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.68e-01	2.68e-01	2.68e-01	2.68e-01	2.68e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.049. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.27	   0.27	   0.27	   0.27	   0.27		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.15	   0.15	   0.15	   0.15	   0.15		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.68e-01	 2.68e-01	 2.68e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.50e-01	 1.50e-01	 1.50e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.27	   0.27	   0.27		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.15	   0.15	   0.15		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.35e+00	1.35e+00	1.35e+00	1.35e+00	1.35e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.35	   1.35	   1.35	   1.35	   1.35		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.35e+00	 1.35e+00	 1.35e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.35	   1.35	   1.35		E1

    
Progress : [===============================>>                                                                   ]
Ratio    :   126/  401; Percent :  31.42%; Used Time :      00:03:47; Left Time :      00:08:25

D:\CATKINAS\Examples/result_curve/par1/data171.mat

Run the sample 172 now @ E1/eV: -0.29 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.186    0.953   -0.767    1.263    0.953    0.310    4.87e+03   1.03e+06   4.75e-03    TST     TST
(2):N2+2#<->2N#         1.088    1.668   -0.580    2.592    1.668    0.924    5.47e-07   4.56e+00   1.20e-07    TST     TST
(3):N#+H#<->NH#+#       1.415    1.551   -0.137    1.415    1.551   -0.137    3.58e+02   3.40e+01   1.05e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.523    1.842   -0.320    1.523    1.842   -0.320    5.56e+01   2.25e-01   2.47e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.889    0.473    1.417    1.889    2.049   -0.159    1.00e-01   6.40e-03   1.56e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.923. Damped up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00012.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.212
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
Q_H      =   3.4989525954e-01
Q_N      =   6.8395657079e-05
Q_NH     =   4.2896259081e-04
Q_NH2    =   6.3124154801e-02
Q_v      =   5.8648322741e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2575045096748169e+05     1.2575045095344438e+05     1.4037316136060756e-05     9.9999999988837163e-01    (1):H2+2#<->2H#         1.263    0.310    2.485   4.87e+03   1.03e+06   4.75e-03 
2    :    4.7004381774154864e-06     2.1332798728567791e-08     4.6791053786869188e-06     4.5384702283857142e-03    (2):N2+2#<->2N#         2.592    0.924    2.485   5.47e-07   4.56e+00   1.20e-07 
3    :    8.5748454646356245e-03     8.5654872538782519e-03     9.3582107573738376e-06     9.9890864380052458e-01    (3):N#+H#<->NH#+#       1.415   -0.137    2.485   3.58e+02   3.40e+01   1.05e+01 
4    :    8.3381747775375485e-03     8.3288165667801742e-03     9.3582107573738376e-06     9.9887766675476941e-01    (4):NH#+H#<->NH2#+#     1.523   -0.320    2.485   5.56e+01   2.25e-01   2.47e+02 
5    :    2.2095581197955653e-03     2.2001999090381914e-03     9.3582107573738376e-06     9.9576466865771351e-01    (5):NH2#+H#<->NH3+2#    1.889   -0.159    2.485   1.00e-01   6.40e-03   1.56e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4037316136060756e-05	   -4.6791053786869188e-06	    9.3582107573738376e-06	
Eapp : 	                     2.485	                     2.485	                     2.485	

Elapsed time: 00:00:02.626. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-3.04e-11	-3.04e-11	-3.04e-11	-3.04e-11	-3.04e-11	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.049. 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: 00:00:00.049. 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 barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
5.77e-04	5.77e-04	5.77e-04	5.77e-04	5.77e-04	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.04e-11	-3.04e-11	-3.04e-11		(1):H2+2#<->2H#     
   9.99e-01	 9.99e-01	 9.99e-01		(2):N2+2#<->2N#     
   1.01e-05	 1.01e-05	 1.01e-05		(3):N#+H#<->NH#+#   
   1.13e-05	 1.13e-05	 1.13e-05		(4):NH#+H#<->NH2#+# 
   5.77e-04	 5.77e-04	 5.77e-04		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.00e-01	-7.00e-01	-7.00e-01	-7.00e-01	-7.00e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_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
-8.58e-04	-8.58e-04	-8.58e-04	-8.58e-04	-8.58e-04	
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
-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_v)
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
-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	-1.17e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.70	  -0.70	  -0.70	  -0.70	  -0.70		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 
  -0.13	  -0.13	  -0.13	  -0.13	  -0.13		Q_NH2
  -1.17	  -1.17	  -1.17	  -1.17	  -1.17		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.00e-01	-7.00e-01	-7.00e-01		Q_H  
  -1.37e-04	-1.37e-04	-1.37e-04		Q_N  
  -8.58e-04	-8.58e-04	-8.58e-04		Q_NH 
  -1.26e-01	-1.26e-01	-1.26e-01		Q_NH2
  -1.17e+00	-1.17e+00	-1.17e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.70	  -0.70	  -0.70		Q_H  
  -0.13	  -0.13	  -0.13		Q_NH2
  -1.17	  -1.17	  -1.17		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.047. 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	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.36e-01	1.36e-01	1.36e-01	1.36e-01	1.36e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.27	   0.27	   0.27	   0.27	   0.27		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.14	   0.14	   0.14	   0.14	   0.14		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.72e-01	 2.72e-01	 2.72e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.36e-01	 1.36e-01	 1.36e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.27	   0.27	   0.27		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.14	   0.14	   0.14		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.37e+00	1.37e+00	1.37e+00	1.37e+00	1.37e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.37	   1.37	   1.37	   1.37	   1.37		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.37e+00	 1.37e+00	 1.37e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.37	   1.37	   1.37		E1

    
Progress : [=================================================>>                                                 ]
Ratio    :   197/  401; Percent :  49.12%; Used Time :      00:05:35; Left Time :      00:05:54

D:\CATKINAS\Examples/result_curve/par1/data172.mat

Run the sample 173 now @ E1/eV: -0.28 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.187    0.951   -0.764    1.265    0.951    0.313    4.74e+03   1.05e+06   4.51e-03    TST     TST
(2):N2+2#<->2N#         1.103    1.663   -0.560    2.607    1.663    0.944    4.18e-07   4.92e+00   8.49e-08    TST     TST
(3):N#+H#<->NH#+#       1.414    1.552   -0.138    1.414    1.552   -0.138    3.61e+02   3.34e+01   1.08e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.521    1.845   -0.324    1.521    1.845   -0.324    5.74e+01   2.15e-01   2.67e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.886    0.478    1.408    1.886    2.054   -0.168    1.05e-01   5.78e-03   1.81e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.849. Damped up, return with the residue |dy/dt| ~= 10^-0005, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.145
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
Q_H      =   3.4658541882e-01
Q_N      =   5.8463011384e-05
Q_NH     =   3.6669673934e-04
Q_NH2    =   5.6832484387e-02
Q_v      =   5.9615693704e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2635375809660125e+05     1.2635375808551775e+05     1.1083490706647596e-05     9.9999999991228206e-01    (1):H2+2#<->2H#         1.265    0.313    2.500   4.74e+03   1.05e+06   4.51e-03 
2    :    3.7113121249650554e-06     1.6815222749190034e-08     3.6944969022158654e-06     4.5308026334078171e-03    (2):N2+2#<->2N#         2.607    0.944    2.500   4.18e-07   4.92e+00   8.49e-08 
3    :    7.3092313520329681e-03     7.3018423582285365e-03     7.3889938044317309e-06     9.9898908743634496e-01    (3):N#+H#<->NH#+#       1.414   -0.138    2.500   3.61e+02   3.34e+01   1.08e+01 
4    :    7.2999709759948364e-03     7.2925819821904048e-03     7.3889938044317309e-06     9.9898780504350915e-01    (4):NH#+H#<->NH2#+#     1.521   -0.324    2.500   5.74e+01   2.15e-01   2.67e+02 
5    :    2.0621059139112989e-03     2.0547169201068673e-03     7.3889938044317309e-06     9.9641677289484287e-01    (5):NH2#+H#<->NH3+2#    1.886   -0.168    2.500   1.05e-01   5.78e-03   1.81e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1083490706647596e-05	   -3.6944969022158654e-06	    7.3889938044317309e-06	
Eapp : 	                     2.500	                     2.500	                     2.500	

Elapsed time: 00:00:02.605. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.41e-11	-2.41e-11	-2.41e-11	-2.41e-11	-2.41e-11	
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: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.32e-06	9.32e-06	9.32e-06	9.32e-06	9.32e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
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 ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.41e-11	-2.41e-11	-2.41e-11		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   9.32e-06	 9.32e-06	 9.32e-06		(3):N#+H#<->NH#+#   
   1.01e-05	 1.01e-05	 1.01e-05		(4):NH#+H#<->NH2#+# 
   4.43e-04	 4.43e-04	 4.43e-04		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.93e-01	-6.93e-01	-6.93e-01	-6.93e-01	-6.93e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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 intermediate of species (Q_NH)
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
-7.33e-04	-7.33e-04	-7.33e-04	-7.33e-04	-7.33e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.14e-01	-1.14e-01	-1.14e-01	-1.14e-01	-1.14e-01	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	-1.19e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.69	  -0.69	  -0.69	  -0.69	  -0.69		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 
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		Q_NH2
  -1.19	  -1.19	  -1.19	  -1.19	  -1.19		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.93e-01	-6.93e-01	-6.93e-01		Q_H  
  -1.17e-04	-1.17e-04	-1.17e-04		Q_N  
  -7.33e-04	-7.33e-04	-7.33e-04		Q_NH 
  -1.14e-01	-1.14e-01	-1.14e-01		Q_NH2
  -1.19e+00	-1.19e+00	-1.19e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.69	  -0.69	  -0.69		Q_H  
  -0.11	  -0.11	  -0.11		Q_NH2
  -1.19	  -1.19	  -1.19		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.75e-01	2.75e-01	2.75e-01	2.75e-01	2.75e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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: 00:00:00.114. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.23e-01	1.23e-01	1.23e-01	1.23e-01	1.23e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.28	   0.28	   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.12	   0.12	   0.12	   0.12	   0.12		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.75e-01	 2.75e-01	 2.75e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.23e-01	 1.23e-01	 1.23e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.12	   0.12	   0.12		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.38e+00	1.38e+00	1.38e+00	1.38e+00	1.38e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.38	   1.38	   1.38	   1.38	   1.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.38e+00	 1.38e+00	 1.38e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.38	   1.38	   1.38		E1

    
Progress : [=================================================>>                                                 ]
Ratio    :   199/  401; Percent :  49.62%; Used Time :      00:05:37; Left Time :      00:05:49

D:\CATKINAS\Examples/result_curve/par1/data173.mat

Run the sample 174 now @ E1/eV: -0.27 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.189    0.950   -0.761    1.266    0.950    0.316    4.61e+03   1.08e+06   4.28e-03    TST     TST
(2):N2+2#<->2N#         1.119    1.659   -0.540    2.623    1.659    0.964    3.19e-07   5.31e+00   6.01e-08    TST     TST
(3):N#+H#<->NH#+#       1.414    1.553   -0.140    1.414    1.553   -0.140    3.63e+02   3.28e+01   1.11e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.519    1.847   -0.329    1.519    1.847   -0.329    5.94e+01   2.06e-01   2.88e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.884    0.484    1.400    1.884    2.060   -0.176    1.10e-01   5.23e-03   2.10e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.076. Damped up, return with the residue |dy/dt| ~= 10^-0007, |dlog(y)/dt| ~= 10^00008.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.399
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
Q_H      =   3.4302092760e-01
Q_N      =   4.9937053676e-05
Q_NH     =   3.1324289017e-04
Q_NH2    =   5.1130447432e-02
Q_v      =   6.0548544502e-01
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    :    1.2674854329993769e+05     1.2674854329120104e+05     8.7366467071078642e-06     9.9999999993107103e-01    (1):H2+2#<->2H#         1.266    0.316    2.515   4.61e+03   1.08e+06   4.28e-03 
2    :    2.9254509232602311e-06     1.3235354224276351e-08     2.9122155690359547e-06     4.5242099667583482e-03    (2):N2+2#<->2N#         2.623    0.964    2.515   3.19e-07   5.31e+00   6.01e-08 
3    :    6.2207721274976143e-03     6.2149476963595423e-03     5.8244311380719095e-06     9.9906371250727444e-01    (3):N#+H#<->NH#+#       1.414   -0.140    2.515   3.63e+02   3.28e+01   1.11e+01 
4    :    6.3811054075908038e-03     6.3752809764527326e-03     5.8244311380719095e-06     9.9908723790534104e-01    (4):NH#+H#<->NH2#+#     1.519   -0.329    2.515   5.94e+01   2.06e-01   2.88e+02 
5    :    1.9214827638395135e-03     1.9156583327014417e-03     5.8244311380719095e-06     9.9696878304209535e-01    (5):NH2#+H#<->NH3+2#    1.884   -0.176    2.515   1.10e-01   5.23e-03   2.10e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.7366467071078642e-06	   -2.9122155690359547e-06	    5.8244311380719095e-06	
Eapp : 	                     2.515	                     2.515	                     2.515	

Elapsed time: 00:00:02.907. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.91e-11	-1.91e-11	-1.91e-11	-1.91e-11	-1.91e-11	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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
8.60e-06	8.60e-06	8.60e-06	8.60e-06	8.60e-06	
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
8.95e-06	8.95e-06	8.95e-06	8.95e-06	8.95e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.40e-04	3.40e-04	3.40e-04	3.40e-04	3.40e-04	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.91e-11	-1.91e-11	-1.91e-11		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   8.60e-06	 8.60e-06	 8.60e-06		(3):N#+H#<->NH#+#   
   8.95e-06	 8.95e-06	 8.95e-06		(4):NH#+H#<->NH2#+# 
   3.40e-04	 3.40e-04	 3.40e-04		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.86e-01	-6.86e-01	-6.86e-01	-6.86e-01	-6.86e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-9.99e-05	-9.99e-05	-9.99e-05	-9.99e-05	-9.99e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-6.26e-04	-6.26e-04	-6.26e-04	-6.26e-04	-6.26e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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_v)
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
-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	-1.21e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.69	  -0.69	  -0.69	  -0.69	  -0.69		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 
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		Q_NH2
  -1.21	  -1.21	  -1.21	  -1.21	  -1.21		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.86e-01	-6.86e-01	-6.86e-01		Q_H  
  -9.99e-05	-9.99e-05	-9.99e-05		Q_N  
  -6.26e-04	-6.26e-04	-6.26e-04		Q_NH 
  -1.02e-01	-1.02e-01	-1.02e-01		Q_NH2
  -1.21e+00	-1.21e+00	-1.21e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.69	  -0.69	  -0.69		Q_H  
  -0.10	  -0.10	  -0.10		Q_NH2
  -1.21	  -1.21	  -1.21		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.054. 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-01	2.77e-01	2.77e-01	2.77e-01	2.77e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.12e-01	1.12e-01	1.12e-01	1.12e-01	1.12e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.28	   0.28	   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.11	   0.11	   0.11	   0.11	   0.11		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.77e-01	 2.77e-01	 2.77e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.12e-01	 1.12e-01	 1.12e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.11	   0.11	   0.11		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.38e+00	1.38e+00	1.38e+00	1.38e+00	1.38e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.38	   1.38	   1.38	   1.38	   1.38		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.38e+00	 1.38e+00	 1.38e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.38	   1.38	   1.38		E1

    
Progress : [=====================================================================>>                             ]
Ratio    :   278/  401; Percent :  69.32%; Used Time :      00:07:38; Left Time :      00:03:27

D:\CATKINAS\Examples/result_curve/par1/data174.mat

Run the sample 175 now @ E1/eV: -0.26 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.191    0.949   -0.758    1.268    0.949    0.319    4.48e+03   1.10e+06   4.06e-03    TST     TST
(2):N2+2#<->2N#         1.134    1.654   -0.520    2.639    1.654    0.984    2.44e-07   5.73e+00   4.26e-08    TST     TST
(3):N#+H#<->NH#+#       1.413    1.554   -0.141    1.413    1.554   -0.141    3.66e+02   3.21e+01   1.14e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.517    1.850   -0.333    1.517    1.850   -0.333    6.14e+01   1.97e-01   3.12e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.881    0.490    1.391    1.881    2.066   -0.185    1.15e-01   4.72e-03   2.43e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.096. Time's up, return with the residue |dy/dt| ~= 10^-0003, |dlog(y)/dt| ~= 10^00002.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.355
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
Q_H      =   3.3923266372e-01
Q_N      =   4.2626041263e-05
Q_NH     =   2.6740122375e-04
Q_NH2    =   4.5969134123e-02
Q_v      =   6.1448817489e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2694956648715532e+05     1.2694956648027916e+05     6.8761607101469411e-06     9.9999999994583544e-01    (1):H2+2#<->2H#         1.268    0.319    2.531   4.48e+03   1.10e+06   4.06e-03 
2    :    2.3024573035428844e-06     1.0403733493904193e-08     2.2920535700489805e-06     4.5185348183853597e-03    (2):N2+2#<->2N#         2.639    0.984    2.531   2.44e-07   5.73e+00   4.26e-08 
3    :    5.2868129653616241e-03     5.2822288582215259e-03     4.5841071400979610e-06     9.9913291671747562e-01    (3):N#+H#<->NH#+#       1.413   -0.141    2.531   3.66e+02   3.21e+01   1.14e+01 
4    :    5.5698745530886242e-03     5.5652904459485260e-03     4.5841071400979610e-06     9.9917698197752836e-01    (4):NH#+H#<->NH2#+#     1.517   -0.333    2.531   6.14e+01   1.97e-01   3.12e+02 
5    :    1.7878559036258346e-03     1.7832717964857366e-03     4.5841071400979610e-06     9.9743597505212744e-01    (5):NH2#+H#<->NH3+2#    1.881   -0.185    2.531   1.15e-01   4.72e-03   2.43e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.8761607101469411e-06	   -2.2920535700489805e-06	    4.5841071400979610e-06	
Eapp : 	                     2.531	                     2.531	                     2.531	

Elapsed time: 00:00:04.711. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.042. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.51e-11	-1.51e-11	-1.51e-11	-1.51e-11	-1.51e-11	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.037. 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-06	7.94e-06	7.94e-06	7.94e-06	7.94e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.032. 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 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
2.61e-04	2.61e-04	2.61e-04	2.61e-04	2.61e-04	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.51e-11	-1.51e-11	-1.51e-11		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   7.94e-06	 7.94e-06	 7.94e-06		(3):N#+H#<->NH#+#   
   7.97e-06	 7.97e-06	 7.97e-06		(4):NH#+H#<->NH2#+# 
   2.61e-04	 2.61e-04	 2.61e-04		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.038. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.78e-01	-6.78e-01	-6.78e-01	-6.78e-01	-6.78e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-8.53e-05	-8.53e-05	-8.53e-05	-8.53e-05	-8.53e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.035. 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-04	-5.35e-04	-5.35e-04	-5.35e-04	-5.35e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-9.19e-02	-9.19e-02	-9.19e-02	-9.19e-02	-9.19e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.23e+00	-1.23e+00	-1.23e+00	-1.23e+00	-1.23e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.68	  -0.68	  -0.68	  -0.68	  -0.68		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 
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		Q_NH2
  -1.23	  -1.23	  -1.23	  -1.23	  -1.23		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.78e-01	-6.78e-01	-6.78e-01		Q_H  
  -8.53e-05	-8.53e-05	-8.53e-05		Q_N  
  -5.35e-04	-5.35e-04	-5.35e-04		Q_NH 
  -9.19e-02	-9.19e-02	-9.19e-02		Q_NH2
  -1.23e+00	-1.23e+00	-1.23e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.68	  -0.68	  -0.68		Q_H  
  -0.09	  -0.09	  -0.09		Q_NH2
  -1.23	  -1.23	  -1.23		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.79e-01	2.79e-01	2.79e-01	2.79e-01	2.79e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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
1.01e-01	1.01e-01	1.01e-01	1.01e-01	1.01e-01	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.28	   0.28	   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.10	   0.10	   0.10	   0.10	   0.10		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.79e-01	 2.79e-01	 2.79e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.01e-01	 1.01e-01	 1.01e-01		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.10	   0.10	   0.10		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.39e+00	1.39e+00	1.39e+00	1.39e+00	1.39e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.39	   1.39	   1.39	   1.39	   1.39		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.39e+00	 1.39e+00	 1.39e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.39	   1.39	   1.39		E1

    
Progress : [=================================================================================================>> ]
Ratio    :   392/  401; Percent :  97.75%; Used Time :      00:10:32; Left Time :      00:00:14

D:\CATKINAS\Examples/result_curve/par1/data175.mat

Run the sample 176 now @ E1/eV: -0.25 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.192    0.947   -0.755    1.270    0.947    0.322    4.36e+03   1.13e+06   3.86e-03    TST     TST
(2):N2+2#<->2N#         1.150    1.650   -0.500    2.654    1.650    1.004    1.86e-07   6.18e+00   3.02e-08    TST     TST
(3):N#+H#<->NH#+#       1.413    1.555   -0.142    1.413    1.555   -0.142    3.68e+02   3.15e+01   1.17e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.515    1.852   -0.338    1.515    1.852   -0.338    6.35e+01   1.88e-01   3.37e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.879    0.496    1.383    1.879    2.072   -0.193    1.20e-01   4.27e-03   2.81e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.127. Time's up, return with the residue |dy/dt| ~= 10^-0192, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.486
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
Q_H      =   3.3524905328e-01
Q_N      =   3.6362799515e-05
Q_NH     =   2.2812537097e-04
Q_NH2    =   4.1302588564e-02
Q_v      =   6.2318386998e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2697118466615499e+05     1.2697118466075078e+05     5.4042150806751983e-06     9.9999999995743749e-01    (1):H2+2#<->2H#         1.270    0.322    2.546   4.36e+03   1.13e+06   3.86e-03 
2    :    1.8095727934591057e-06     8.1677665673728062e-09     1.8014050268917328e-06     4.5136435499561400e-03    (2):N2+2#<->2N#         2.654    1.004    2.546   1.86e-07   6.18e+00   3.02e-08 
3    :    4.4871095873884126e-03     4.4835067773346298e-03     3.6028100537834657e-06     9.9919707553746639e-01    (3):N#+H#<->NH#+#       1.413   -0.142    2.546   3.68e+02   3.15e+01   1.17e+01 
4    :    4.8552968855267546e-03     4.8516940754729709e-03     3.6028100537834657e-06     9.9925796297554470e-01    (4):NH#+H#<->NH2#+#     1.515   -0.338    2.546   6.35e+01   1.88e-01   3.37e+02 
5    :    1.6612905788066722e-03     1.6576877687528887e-03     3.6028100537834657e-06     9.9783131855453522e-01    (5):NH2#+H#<->NH3+2#    1.879   -0.193    2.546   1.20e-01   4.27e-03   2.81e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.4042150806751983e-06	   -1.8014050268917328e-06	    3.6028100537834657e-06	
Eapp : 	                     2.546	                     2.546	                     2.546	

Elapsed time: 00:00:04.891. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.19e-11	-1.19e-11	-1.19e-11	-1.19e-11	-1.19e-11	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. 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-06	7.34e-06	7.34e-06	7.34e-06	7.34e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
7.11e-06	7.11e-06	7.11e-06	7.11e-06	7.11e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.00e-04	2.00e-04	2.00e-04	2.00e-04	2.00e-04	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.19e-11	-1.19e-11	-1.19e-11		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   7.34e-06	 7.34e-06	 7.34e-06		(3):N#+H#<->NH#+#   
   7.11e-06	 7.11e-06	 7.11e-06		(4):NH#+H#<->NH2#+# 
   2.00e-04	 2.00e-04	 2.00e-04		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.70e-01	-6.70e-01	-6.70e-01	-6.70e-01	-6.70e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-7.27e-05	-7.27e-05	-7.27e-05	-7.27e-05	-7.27e-05	
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
-4.56e-04	-4.56e-04	-4.56e-04	-4.56e-04	-4.56e-04	
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
-8.26e-02	-8.26e-02	-8.26e-02	-8.26e-02	-8.26e-02	
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
-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	-1.25e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.67	  -0.67	  -0.67	  -0.67	  -0.67		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 
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		Q_NH2
  -1.25	  -1.25	  -1.25	  -1.25	  -1.25		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.70e-01	-6.70e-01	-6.70e-01		Q_H  
  -7.27e-05	-7.27e-05	-7.27e-05		Q_N  
  -4.56e-04	-4.56e-04	-4.56e-04		Q_NH 
  -8.26e-02	-8.26e-02	-8.26e-02		Q_NH2
  -1.25e+00	-1.25e+00	-1.25e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.67	  -0.67	  -0.67		Q_H  
  -0.08	  -0.08	  -0.08		Q_NH2
  -1.25	  -1.25	  -1.25		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.054. 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-01	2.80e-01	2.80e-01	2.80e-01	2.80e-01	
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: 00:00:00.049. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.28	   0.28	   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.09	   0.09	   0.09	   0.09	   0.09		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.80e-01	 2.80e-01	 2.80e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.20e-02	 9.20e-02	 9.20e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.09	   0.09	   0.09		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.40e+00	1.40e+00	1.40e+00	1.40e+00	1.40e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.40	   1.40	   1.40	   1.40	   1.40		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.40e+00	 1.40e+00	 1.40e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.40	   1.40	   1.40		E1

    
Progress : [============>>                                                                                      ]
Ratio    :    49/  401; Percent :  12.21%; Used Time :      00:01:51; Left Time :      00:13:39

D:\CATKINAS\Examples/result_curve/par1/data176.mat

Run the sample 177 now @ E1/eV: -0.24 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.194    0.946   -0.752    1.271    0.946    0.325    4.24e+03   1.16e+06   3.66e-03    TST     TST
(2):N2+2#<->2N#         1.166    1.646   -0.480    2.670    1.646    1.024    1.42e-07   6.66e+00   2.14e-08    TST     TST
(3):N#+H#<->NH#+#       1.413    1.557   -0.144    1.413    1.557   -0.144    3.71e+02   3.09e+01   1.20e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.513    1.855   -0.342    1.513    1.855   -0.342    6.56e+01   1.80e-01   3.64e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.876    0.502    1.374    1.876    2.078   -0.202    1.26e-01   3.86e-03   3.25e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.111. Time's up, return with the residue |dy/dt| ~= 10^-0185, |dlog(y)/dt| ~= 10^00080. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.504
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
Q_H      =   3.3109617243e-01
Q_N      =   3.1001902859e-05
Q_NH     =   1.9450486737e-04
Q_NH2    =   3.7087833240e-02
Q_v      =   6.3159048756e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2682723553896071e+05     1.2682723553471890e+05     4.2418210621248960e-06     9.9999999996655431e-01    (1):H2+2#<->2H#         1.271    0.325    2.562   4.24e+03   1.16e+06   3.66e-03 
2    :    1.4203452912165932e-06     6.4049371749610559e-09     1.4139403540416321e-06     4.5094226133385656e-03    (2):N2+2#<->2N#         2.670    1.024    2.562   1.42e-07   6.66e+00   2.14e-08 
3    :    3.8036875750621837e-03     3.8008596943541004e-03     2.8278807080832641e-06     9.9925654232839112e-01    (3):N#+H#<->NH#+#       1.413   -0.144    2.562   3.71e+02   3.09e+01   1.20e+01 
4    :    4.2271684858080786e-03     4.2243406050999953e-03     2.8278807080832641e-06     9.9933102247578320e-01    (4):NH#+H#<->NH2#+#     1.513   -0.342    2.562   6.56e+01   1.80e-01   3.64e+02 
5    :    1.5417666128315233e-03     1.5389387321234401e-03     2.8278807080832641e-06     9.9816581791008585e-01    (5):NH2#+H#<->NH3+2#    1.876   -0.202    2.562   1.26e-01   3.86e-03   3.25e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.2418210621248960e-06	   -1.4139403540416321e-06	    2.8278807080832641e-06	
Eapp : 	                     2.562	                     2.562	                     2.562	

Elapsed time: 00:00:05.010. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-9.36e-12	-9.36e-12	-9.36e-12	-9.36e-12	-9.36e-12	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.78e-06	6.78e-06	6.78e-06	6.78e-06	6.78e-06	
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
6.36e-06	6.36e-06	6.36e-06	6.36e-06	6.36e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-04	1.53e-04	1.53e-04	1.53e-04	1.53e-04	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.36e-12	-9.36e-12	-9.36e-12		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.78e-06	 6.78e-06	 6.78e-06		(3):N#+H#<->NH#+#   
   6.36e-06	 6.36e-06	 6.36e-06		(4):NH#+H#<->NH2#+# 
   1.53e-04	 1.53e-04	 1.53e-04		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.62e-01	-6.62e-01	-6.62e-01	-6.62e-01	-6.62e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-6.20e-05	-6.20e-05	-6.20e-05	-6.20e-05	-6.20e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.89e-04	-3.89e-04	-3.89e-04	-3.89e-04	-3.89e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-7.42e-02	-7.42e-02	-7.42e-02	-7.42e-02	-7.42e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	-1.26e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.66	  -0.66	  -0.66	  -0.66	  -0.66		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 
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_NH2
  -1.26	  -1.26	  -1.26	  -1.26	  -1.26		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.62e-01	-6.62e-01	-6.62e-01		Q_H  
  -6.20e-05	-6.20e-05	-6.20e-05		Q_N  
  -3.89e-04	-3.89e-04	-3.89e-04		Q_NH 
  -7.42e-02	-7.42e-02	-7.42e-02		Q_NH2
  -1.26e+00	-1.26e+00	-1.26e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.66	  -0.66	  -0.66		Q_H  
  -0.07	  -0.07	  -0.07		Q_NH2
  -1.26	  -1.26	  -1.26		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.047. 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-01	2.80e-01	2.80e-01	2.80e-01	2.80e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.054. 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-02	8.35e-02	8.35e-02	8.35e-02	8.35e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.28	   0.28	   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.80e-01	 2.80e-01	 2.80e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   8.35e-02	 8.35e-02	 8.35e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.41e+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    :   180/  401; Percent :  44.88%; Used Time :      00:05:10; Left Time :      00:06:28

D:\CATKINAS\Examples/result_curve/par1/data177.mat

Run the sample 178 now @ E1/eV: -0.23 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.196    0.945   -0.749    1.273    0.945    0.328    4.12e+03   1.18e+06   3.48e-03    TST     TST
(2):N2+2#<->2N#         1.181    1.641   -0.460    2.685    1.641    1.044    1.09e-07   7.19e+00   1.51e-08    TST     TST
(3):N#+H#<->NH#+#       1.412    1.558   -0.145    1.412    1.558   -0.145    3.73e+02   3.04e+01   1.23e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.511    1.858   -0.346    1.511    1.858   -0.346    6.79e+01   1.73e-01   3.93e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.873    0.508    1.365    1.873    2.084   -0.210    1.31e-01   3.49e-03   3.77e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.723. Damped up, return with the residue |dy/dt| ~= 10^-0005, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.063
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
Q_H      =   3.2679786439e-01
Q_N      =   2.6417109955e-05
Q_NH     =   1.6574917524e-04
Q_NH2    =   3.3284846307e-02
Q_v      =   6.3972512302e-01
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    :    1.2653095319005198e+05     1.2653095318672655e+05     3.3254369033099451e-06     9.9999999997371836e-01    (1):H2+2#<->2H#         1.273    0.328    2.578   4.12e+03   1.18e+06   3.48e-03 
2    :    1.1134961313070561e-06     5.0171635370744885e-09     1.1084789677699816e-06     4.5057754544554967e-03    (2):N2+2#<->2N#         2.685    1.044    2.578   1.09e-07   7.19e+00   1.51e-08 
3    :    3.2206784109183027e-03     3.2184614529827626e-03     2.2169579355399633e-06     9.9931164877312051e-01    (3):N#+H#<->NH#+#       1.412   -0.145    2.578   3.73e+02   3.04e+01   1.23e+01 
4    :    3.6760870904772704e-03     3.6738701325417307e-03     2.2169579355399633e-06     9.9939692453389284e-01    (4):NH#+H#<->NH2#+#     1.511   -0.346    2.578   6.79e+01   1.73e-01   3.93e+02 
5    :    1.4291934748187607e-03     1.4269765168832208e-03     2.2169579355399633e-06     9.9844880488569188e-01    (5):NH2#+H#<->NH3+2#    1.873   -0.210    2.578   1.31e-01   3.49e-03   3.77e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.3254369033099451e-06	   -1.1084789677699816e-06	    2.2169579355399633e-06	
Eapp : 	                     2.578	                     2.578	                     2.578	

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: 00:00:00.055. 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-12	-7.35e-12	-7.35e-12	-7.35e-12	-7.35e-12	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. 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-06	6.27e-06	6.27e-06	6.27e-06	6.27e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
5.69e-06	5.69e-06	5.69e-06	5.69e-06	5.69e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.18e-04	1.18e-04	1.18e-04	1.18e-04	1.18e-04	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.35e-12	-7.35e-12	-7.35e-12		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.27e-06	 6.27e-06	 6.27e-06		(3):N#+H#<->NH#+#   
   5.69e-06	 5.69e-06	 5.69e-06		(4):NH#+H#<->NH2#+# 
   1.18e-04	 1.18e-04	 1.18e-04		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-5.28e-05	-5.28e-05	-5.28e-05	-5.28e-05	-5.28e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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: 00:00:00.052. 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-02	-6.66e-02	-6.66e-02	-6.66e-02	-6.66e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	-1.28e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.65	  -0.65	  -0.65	  -0.65	  -0.65		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 
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		Q_NH2
  -1.28	  -1.28	  -1.28	  -1.28	  -1.28		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.54e-01	-6.54e-01	-6.54e-01		Q_H  
  -5.28e-05	-5.28e-05	-5.28e-05		Q_N  
  -3.31e-04	-3.31e-04	-3.31e-04		Q_NH 
  -6.66e-02	-6.66e-02	-6.66e-02		Q_NH2
  -1.28e+00	-1.28e+00	-1.28e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.65	  -0.65	  -0.65		Q_H  
  -0.07	  -0.07	  -0.07		Q_NH2
  -1.28	  -1.28	  -1.28		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.80e-01	2.80e-01	2.80e-01	2.80e-01	2.80e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.050. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.28	   0.28	   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.08	   0.08	   0.08	   0.08	   0.08		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.80e-01	 2.80e-01	 2.80e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   7.59e-02	 7.59e-02	 7.59e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.08	   0.08	   0.08		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
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    :   281/  401; Percent :  70.07%; Used Time :      00:07:44; Left Time :      00:03:22

D:\CATKINAS\Examples/result_curve/par1/data178.mat

Run the sample 179 now @ E1/eV: -0.22 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.197    0.943   -0.746    1.274    0.943    0.331    4.01e+03   1.21e+06   3.30e-03    TST     TST
(2):N2+2#<->2N#         1.197    1.637   -0.440    2.701    1.637    1.064    8.32e-08   7.76e+00   1.07e-08    TST     TST
(3):N#+H#<->NH#+#       1.412    1.559   -0.147    1.412    1.559   -0.147    3.76e+02   2.98e+01   1.26e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.509    1.860   -0.351    1.509    1.860   -0.351    7.02e+01   1.65e-01   4.25e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.871    0.514    1.357    1.871    2.090   -0.219    1.37e-01   3.15e-03   4.36e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.242. Time's up, return with the residue |dy/dt| ~= 10^-0205, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.553
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
Q_H      =   3.2237586662e-01
Q_N      =   2.2499045175e-05
Q_NH     =   1.4117322901e-04
Q_NH2    =   2.9856500975e-02
Q_v      =   6.4760396013e-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    :    1.2609491109266438e+05     1.2609491109006027e+05     2.6041223914910908e-06     9.9999999997934796e-01    (1):H2+2#<->2H#         1.274    0.331    2.594   4.01e+03   1.21e+06   3.30e-03 
2    :    8.7196693283302650e-07     3.9261356693294458e-09     8.6804079716369702e-07     4.5026199062083751e-03    (2):N2+2#<->2N#         2.701    1.064    2.594   8.32e-08   7.76e+00   1.07e-08 
3    :    2.7241434968225983e-03     2.7224074152282711e-03     1.7360815943273940e-06     9.9936270552694739e-01    (3):N#+H#<->NH#+#       1.412   -0.147    2.594   3.76e+02   2.98e+01   1.26e+01 
4    :    3.1934517481237604e-03     3.1917156665294331e-03     1.7360815943273940e-06     9.9945636203980615e-01    (4):NH#+H#<->NH2#+#     1.509   -0.351    2.594   7.02e+01   1.65e-01   4.25e+02 
5    :    1.3234237829791149e-03     1.3216877013847877e-03     1.7360815943273940e-06     9.9868818921296743e-01    (5):NH2#+H#<->NH3+2#    1.871   -0.219    2.594   1.37e-01   3.15e-03   4.36e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.6041223914910908e-06	   -8.6804079716369702e-07	    1.7360815943273940e-06	
Eapp : 	                     2.594	                     2.594	                     2.594	

Elapsed time: 00:00:05.097. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-5.75e-12	-5.75e-12	-5.75e-12	-5.75e-12	-5.75e-12	
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: 00:00:00.057. 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-06	5.79e-06	5.79e-06	5.79e-06	5.79e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
5.09e-06	5.09e-06	5.09e-06	5.09e-06	5.09e-06	
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
9.06e-05	9.06e-05	9.06e-05	9.06e-05	9.06e-05	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.75e-12	-5.75e-12	-5.75e-12		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.79e-06	 5.79e-06	 5.79e-06		(3):N#+H#<->NH#+#   
   5.09e-06	 5.09e-06	 5.09e-06		(4):NH#+H#<->NH2#+# 
   9.06e-05	 9.06e-05	 9.06e-05		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.45e-01	-6.45e-01	-6.45e-01	-6.45e-01	-6.45e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.50e-05	-4.50e-05	-4.50e-05	-4.50e-05	-4.50e-05	
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
-2.82e-04	-2.82e-04	-2.82e-04	-2.82e-04	-2.82e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-5.97e-02	-5.97e-02	-5.97e-02	-5.97e-02	-5.97e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.30e+00	-1.30e+00	-1.30e+00	-1.30e+00	-1.30e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.64	  -0.64	  -0.64	  -0.64	  -0.64		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 
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		Q_NH2
  -1.30	  -1.30	  -1.30	  -1.30	  -1.30		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.45e-01	-6.45e-01	-6.45e-01		Q_H  
  -4.50e-05	-4.50e-05	-4.50e-05		Q_N  
  -2.82e-04	-2.82e-04	-2.82e-04		Q_NH 
  -5.97e-02	-5.97e-02	-5.97e-02		Q_NH2
  -1.30e+00	-1.30e+00	-1.30e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.64	  -0.64	  -0.64		Q_H  
  -0.06	  -0.06	  -0.06		Q_NH2
  -1.30	  -1.30	  -1.30		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
2.79e-01	2.79e-01	2.79e-01	2.79e-01	2.79e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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: 00:00:00.048. 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-02	6.90e-02	6.90e-02	6.90e-02	6.90e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.28	   0.28	   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.07	   0.07	   0.07	   0.07	   0.07		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.79e-01	 2.79e-01	 2.79e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   6.90e-02	 6.90e-02	 6.90e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.07	   0.07	   0.07		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.42e+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    :   274/  401; Percent :  68.32%; Used Time :      00:07:37; Left Time :      00:03:36

D:\CATKINAS\Examples/result_curve/par1/data179.mat

Run the sample 180 now @ E1/eV: -0.21 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.199    0.942   -0.743    1.276    0.942    0.334    3.90e+03   1.24e+06   3.14e-03    TST     TST
(2):N2+2#<->2N#         1.212    1.632   -0.420    2.717    1.632    1.084    6.36e-08   8.37e+00   7.60e-09    TST     TST
(3):N#+H#<->NH#+#       1.411    1.560   -0.148    1.411    1.560   -0.148    3.78e+02   2.92e+01   1.29e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.507    1.863   -0.355    1.507    1.863   -0.355    7.25e+01   1.58e-01   4.59e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.868    0.520    1.349    1.868    2.096   -0.227    1.44e-01   2.85e-03   5.05e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.907. Damped up, return with the residue |dy/dt| ~= 10^-0005, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.245
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
Q_H      =   3.1784994375e-01
Q_N      =   1.9153114975e-05
Q_NH     =   1.2018443605e-04
Q_NH2    =   2.6768475268e-02
Q_v      =   6.5524224343e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2553098792256790e+05     1.2553098792053074e+05     2.0371663535839288e-06     9.9999999998377165e-01    (1):H2+2#<->2H#         1.276    0.334    2.610   3.90e+03   1.24e+06   3.14e-03 
2    :    6.8212493563648229e-07     3.0694844418393845e-09     6.7905545119464294e-07     4.4998859907903624e-03    (2):N2+2#<->2N#         2.717    1.084    2.610   6.36e-08   8.37e+00   7.60e-09 
3    :    2.3018946676662288e-03     2.3005365567638396e-03     1.3581109023892859e-06     9.9941000301991834e-01    (3):N#+H#<->NH#+#       1.411   -0.148    2.610   3.78e+02   2.92e+01   1.29e+01 
4    :    2.7714441945188837e-03     2.7700860836164945e-03     1.3581109023892859e-06     9.9950996274611081e-01    (4):NH#+H#<->NH2#+#     1.507   -0.355    2.610   7.25e+01   1.58e-01   4.59e+02 
5    :    1.2242652442492712e-03     1.2229071333468818e-03     1.3581109023892859e-06     9.9889067266364973e-01    (5):NH2#+H#<->NH3+2#    1.868   -0.227    2.610   1.44e-01   2.85e-03   5.05e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0371663535839288e-06	   -6.7905545119464294e-07	    1.3581109023892859e-06	
Eapp : 	                     2.610	                     2.610	                     2.610	

Elapsed time: 00:00:02.688. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-4.50e-12	-4.50e-12	-4.50e-12	-4.50e-12	-4.50e-12	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.051. 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-06	5.36e-06	5.36e-06	5.36e-06	5.36e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-06	4.56e-06	4.56e-06	4.56e-06	4.56e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
6.97e-05	6.97e-05	6.97e-05	6.97e-05	6.97e-05	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.50e-12	-4.50e-12	-4.50e-12		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.36e-06	 5.36e-06	 5.36e-06		(3):N#+H#<->NH#+#   
   4.56e-06	 4.56e-06	 4.56e-06		(4):NH#+H#<->NH2#+# 
   6.97e-05	 6.97e-05	 6.97e-05		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.36e-01	-6.36e-01	-6.36e-01	-6.36e-01	-6.36e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.83e-05	-3.83e-05	-3.83e-05	-3.83e-05	-3.83e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.40e-04	-2.40e-04	-2.40e-04	-2.40e-04	-2.40e-04	
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
-5.35e-02	-5.35e-02	-5.35e-02	-5.35e-02	-5.35e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.31e+00	-1.31e+00	-1.31e+00	-1.31e+00	-1.31e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.64	  -0.64	  -0.64	  -0.64	  -0.64		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 
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH2
  -1.31	  -1.31	  -1.31	  -1.31	  -1.31		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.36e-01	-6.36e-01	-6.36e-01		Q_H  
  -3.83e-05	-3.83e-05	-3.83e-05		Q_N  
  -2.40e-04	-2.40e-04	-2.40e-04		Q_NH 
  -5.35e-02	-5.35e-02	-5.35e-02		Q_NH2
  -1.31e+00	-1.31e+00	-1.31e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.64	  -0.64	  -0.64		Q_H  
  -0.05	  -0.05	  -0.05		Q_NH2
  -1.31	  -1.31	  -1.31		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
2.77e-01	2.77e-01	2.77e-01	2.77e-01	2.77e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
6.28e-02	6.28e-02	6.28e-02	6.28e-02	6.28e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.28	   0.28	   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.06	   0.06	   0.06	   0.06	   0.06		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.77e-01	 2.77e-01	 2.77e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   6.28e-02	 6.28e-02	 6.28e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.06	   0.06	   0.06		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.43e+00	1.43e+00	1.43e+00	1.43e+00	1.43e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.43	   1.43	   1.43	   1.43	   1.43		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.43e+00	 1.43e+00	 1.43e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.43	   1.43	   1.43		E1

    
Progress : [=====================================================================================>>             ]
Ratio    :   341/  401; Percent :  85.03%; Used Time :      00:09:17; Left Time :      00:01:40

D:\CATKINAS\Examples/result_curve/par1/data180.mat

Run the sample 181 now @ E1/eV: -0.2 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.200    0.940   -0.740    1.278    0.940    0.337    3.79e+03   1.27e+06   2.98e-03    TST     TST
(2):N2+2#<->2N#         1.228    1.628   -0.400    2.732    1.628    1.104    4.86e-08   9.03e+00   5.38e-09    TST     TST
(3):N#+H#<->NH#+#       1.411    1.561   -0.150    1.411    1.561   -0.150    3.81e+02   2.87e+01   1.33e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.505    1.865   -0.360    1.505    1.865   -0.360    7.50e+01   1.51e-01   4.96e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.865    0.525    1.340    1.865    2.101   -0.236    1.51e-01   2.57e-03   5.85e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.194. Time's up, return with the residue |dy/dt| ~= 10^-0189, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.516
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
Q_H      =   3.1323802282e-01
Q_N      =   1.6297645258e-05
Q_NH     =   1.0227104928e-04
Q_NH2    =   2.3989139472e-02
Q_v      =   6.6265426902e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2485035203776933e+05     1.2485035203617722e+05     1.5921239562636659e-06     9.9999999998724776e-01    (1):H2+2#<->2H#         1.278    0.337    2.626   3.79e+03   1.27e+06   2.98e-03 
2    :    5.3310563551522530e-07     2.3976500940032776e-09     5.3070798542122198e-07     4.4975140652678425e-03    (2):N2+2#<->2N#         2.732    1.104    2.626   4.86e-08   9.03e+00   5.38e-09 
3    :    1.9433174420756512e-03     1.9422560261048089e-03     1.0614159708424440e-06     9.9945381235825848e-01    (3):N#+H#<->NH#+#       1.411   -0.150    2.626   3.81e+02   2.87e+01   1.33e+01 
4    :    2.4029970444246975e-03     2.4019356284538554e-03     1.0614159708424440e-06     9.9955829493286097e-01    (4):NH#+H#<->NH2#+#     1.505   -0.360    2.626   7.50e+01   1.51e-01   4.96e+02 
5    :    1.1314910797655419e-03     1.1304296637946996e-03     1.0614159708424440e-06     9.9906193164946344e-01    (5):NH2#+H#<->NH3+2#    1.865   -0.236    2.626   1.51e-01   2.57e-03   5.85e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5921239562636659e-06	   -5.3070798542122198e-07	    1.0614159708424440e-06	
Eapp : 	                     2.626	                     2.626	                     2.626	

Elapsed time: 00:00:04.997. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-3.51e-12	-3.51e-12	-3.51e-12	-3.51e-12	-3.51e-12	
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: 00:00:00.047. 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: 00:00:00.051. 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-06	4.09e-06	4.09e-06	4.09e-06	4.09e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
5.37e-05	5.37e-05	5.37e-05	5.37e-05	5.37e-05	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.51e-12	-3.51e-12	-3.51e-12		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.95e-06	 4.95e-06	 4.95e-06		(3):N#+H#<->NH#+#   
   4.09e-06	 4.09e-06	 4.09e-06		(4):NH#+H#<->NH2#+# 
   5.37e-05	 5.37e-05	 5.37e-05		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.26e-01	-6.26e-01	-6.26e-01	-6.26e-01	-6.26e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.26e-05	-3.26e-05	-3.26e-05	-3.26e-05	-3.26e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.05e-04	-2.05e-04	-2.05e-04	-2.05e-04	-2.05e-04	
Calculate the degree of rate control of intermediate of species (Q_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
-4.80e-02	-4.80e-02	-4.80e-02	-4.80e-02	-4.80e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
  -0.63	  -0.63	  -0.63	  -0.63	  -0.63		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 
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		Q_NH2
  -1.33	  -1.33	  -1.33	  -1.33	  -1.33		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.26e-01	-6.26e-01	-6.26e-01		Q_H  
  -3.26e-05	-3.26e-05	-3.26e-05		Q_N  
  -2.05e-04	-2.05e-04	-2.05e-04		Q_NH 
  -4.80e-02	-4.80e-02	-4.80e-02		Q_NH2
  -1.33e+00	-1.33e+00	-1.33e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.63	  -0.63	  -0.63		Q_H  
  -0.05	  -0.05	  -0.05		Q_NH2
  -1.33	  -1.33	  -1.33		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
2.75e-01	2.75e-01	2.75e-01	2.75e-01	2.75e-01	
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: 00:00:00.056. 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-02	5.72e-02	5.72e-02	5.72e-02	5.72e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.28	   0.28	   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.06	   0.06	   0.06	   0.06	   0.06		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.75e-01	 2.75e-01	 2.75e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   5.72e-02	 5.72e-02	 5.72e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.28	   0.28	   0.28		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.06	   0.06	   0.06		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.43e+00	1.43e+00	1.43e+00	1.43e+00	1.43e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.43	   1.43	   1.43	   1.43	   1.43		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.43e+00	 1.43e+00	 1.43e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.43	   1.43	   1.43		E1

    
Progress : [===========================================>>                                                       ]
Ratio    :   174/  401; Percent :  43.39%; Used Time :      00:05:00; Left Time :      00:06:40

D:\CATKINAS\Examples/result_curve/par1/data181.mat

Run the sample 182 now @ E1/eV: -0.19 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.202    0.939   -0.737    1.279    0.939    0.340    3.69e+03   1.30e+06   2.83e-03    TST     TST
(2):N2+2#<->2N#         1.244    1.624   -0.380    2.748    1.624    1.124    3.71e-08   9.74e+00   3.81e-09    TST     TST
(3):N#+H#<->NH#+#       1.411    1.562   -0.152    1.411    1.562   -0.152    3.83e+02   2.81e+01   1.36e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.503    1.868   -0.364    1.503    1.868   -0.364    7.76e+01   1.45e-01   5.36e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.863    0.531    1.331    1.863    2.107   -0.244    1.58e-01   2.33e-03   6.77e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.940. Damped up, return with the residue |dy/dt| ~= 10^-0005, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.223
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
Q_H      =   3.0855632783e-01
Q_N      =   1.3862224298e-05
Q_NH     =   8.6991817232e-05
Q_NH2    =   2.1489427589e-02
Q_v      =   6.6985339054e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2406346091105731e+05     1.2406346090981409e+05     1.2432040614395684e-06     9.9999999998997924e-01    (1):H2+2#<->2H#         1.279    0.340    2.642   3.69e+03   1.30e+06   2.83e-03 
2    :    4.1627268822460939e-07     1.8713344114199275e-09     4.1440135381318942e-07     4.4954532554156096e-03    (2):N2+2#<->2N#         2.748    1.124    2.642   3.71e-08   9.74e+00   3.81e-09 
3    :    1.6392013951093182e-03     1.6383725924016919e-03     8.2880270762637884e-07     9.9949438628462661e-01    (3):N#+H#<->NH#+#       1.411   -0.152    2.642   3.83e+02   2.81e+01   1.36e+01 
4    :    2.0817529707296807e-03     2.0809241680220542e-03     8.2880270762637884e-07     9.9960187269129441e-01    (4):NH#+H#<->NH2#+#     1.503   -0.364    2.642   7.76e+01   1.45e-01   5.36e+02 
5    :    1.0448490202038397e-03     1.0440202174962132e-03     8.2880270762637884e-07     9.9920677275702030e-01    (5):NH2#+H#<->NH3+2#    1.863   -0.244    2.642   1.58e-01   2.33e-03   6.77e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2432040614395684e-06	   -4.1440135381318942e-07	    8.2880270762637884e-07	
Eapp : 	                     2.642	                     2.642	                     2.642	

Elapsed time: 00:00:02.775. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.049. 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-12	-2.74e-12	-2.74e-12	-2.74e-12	-2.74e-12	
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: 00:00:00.048. 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 ((4):NH#+H#<->NH2#+#)
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
3.67e-06	3.67e-06	3.67e-06	3.67e-06	3.67e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.14e-05	4.14e-05	4.14e-05	4.14e-05	4.14e-05	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.74e-12	-2.74e-12	-2.74e-12		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.58e-06	 4.58e-06	 4.58e-06		(3):N#+H#<->NH#+#   
   3.67e-06	 3.67e-06	 3.67e-06		(4):NH#+H#<->NH2#+# 
   4.14e-05	 4.14e-05	 4.14e-05		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.17e-01	-6.17e-01	-6.17e-01	-6.17e-01	-6.17e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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: 00:00:00.049. 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-04	-1.74e-04	-1.74e-04	-1.74e-04	-1.74e-04	
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
-4.30e-02	-4.30e-02	-4.30e-02	-4.30e-02	-4.30e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.34e+00	-1.34e+00	-1.34e+00	-1.34e+00	-1.34e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.62	  -0.62	  -0.62	  -0.62	  -0.62		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 
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH2
  -1.34	  -1.34	  -1.34	  -1.34	  -1.34		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.17e-01	-6.17e-01	-6.17e-01		Q_H  
  -2.77e-05	-2.77e-05	-2.77e-05		Q_N  
  -1.74e-04	-1.74e-04	-1.74e-04		Q_NH 
  -4.30e-02	-4.30e-02	-4.30e-02		Q_NH2
  -1.34e+00	-1.34e+00	-1.34e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.62	  -0.62	  -0.62		Q_H  
  -0.04	  -0.04	  -0.04		Q_NH2
  -1.34	  -1.34	  -1.34		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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-01	2.73e-01	2.73e-01	2.73e-01	2.73e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.055. 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-02	5.22e-02	5.22e-02	5.22e-02	5.22e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.27	   0.27	   0.27	   0.27	   0.27		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.05	   0.05	   0.05	   0.05	   0.05		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.73e-01	 2.73e-01	 2.73e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   5.22e-02	 5.22e-02	 5.22e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.27	   0.27	   0.27		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.05	   0.05	   0.05		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.44e+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    :    78/  401; Percent :  19.45%; Used Time :      00:02:34; Left Time :      00:10:51

D:\CATKINAS\Examples/result_curve/par1/data182.mat

Run the sample 183 now @ E1/eV: -0.18 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.204    0.938   -0.734    1.281    0.938    0.343    3.59e+03   1.33e+06   2.69e-03    TST     TST
(2):N2+2#<->2N#         1.259    1.619   -0.360    2.763    1.619    1.144    2.84e-08   1.05e+01   2.70e-09    TST     TST
(3):N#+H#<->NH#+#       1.410    1.563   -0.153    1.410    1.563   -0.153    3.86e+02   2.76e+01   1.40e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.501    1.870   -0.369    1.501    1.870   -0.369    8.02e+01   1.38e-01   5.80e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.860    0.537    1.323    1.860    2.113   -0.253    1.65e-01   2.10e-03   7.84e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.181. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^15157. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.498
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
Q_H      =   3.0381951160e-01
Q_N      =   1.1786234937e-05
Q_NH     =   7.3966812081e-05
Q_NH2    =   1.9242698158e-02
Q_v      =   6.7685203719e-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    :    1.2318007225488195e+05     1.2318007225391200e+05     9.6995210074415266e-07     9.9999999999212574e-01    (1):H2+2#<->2H#         1.281    0.343    2.659   3.59e+03   1.33e+06   2.69e-03 
2    :    3.2477680348832712e-07     1.4594365736095816e-09     3.2331736691471754e-07     4.4936601319251410e-03    (2):N2+2#<->2N#         2.763    1.144    2.659   2.84e-08   1.05e+01   2.70e-09 
3    :    1.3815805573843794e-03     1.3809339226505499e-03     6.4663473382943507e-07     9.9953196016665602e-01    (3):N#+H#<->NH#+#       1.410   -0.153    2.659   3.86e+02   2.76e+01   1.40e+01 
4    :    1.8020182160487527e-03     1.8013715813149235e-03     6.4663473382943507e-07     9.9964116082286492e-01    (4):NH#+H#<->NH2#+#     1.501   -0.369    2.659   8.02e+01   1.38e-01   5.80e+02 
5    :    9.6406897725280624e-04     9.6342234251897685e-04     6.4663473382943507e-07     9.9932926507429787e-01    (5):NH2#+H#<->NH3+2#    1.860   -0.253    2.659   1.65e-01   2.10e-03   7.84e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.6995210074415266e-07	   -3.2331736691471754e-07	    6.4663473382943507e-07	
Eapp : 	                     2.659	                     2.659	                     2.659	

Elapsed time: 00:00:04.973. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.13e-12	-2.13e-12	-2.13e-12	-2.13e-12	-2.13e-12	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. 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: 00:00:00.053. 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-06	3.30e-06	3.30e-06	3.30e-06	3.30e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-05	3.20e-05	3.20e-05	3.20e-05	3.20e-05	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.13e-12	-2.13e-12	-2.13e-12		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.24e-06	 4.24e-06	 4.24e-06		(3):N#+H#<->NH#+#   
   3.30e-06	 3.30e-06	 3.30e-06		(4):NH#+H#<->NH2#+# 
   3.20e-05	 3.20e-05	 3.20e-05		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.08e-01	-6.08e-01	-6.08e-01	-6.08e-01	-6.08e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.36e-05	-2.36e-05	-2.36e-05	-2.36e-05	-2.36e-05	
Calculate the degree of rate control of intermediate of species (Q_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
-1.48e-04	-1.48e-04	-1.48e-04	-1.48e-04	-1.48e-04	
Calculate the degree of rate control of intermediate of species (Q_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
-3.85e-02	-3.85e-02	-3.85e-02	-3.85e-02	-3.85e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.35e+00	-1.35e+00	-1.35e+00	-1.35e+00	-1.35e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.61	  -0.61	  -0.61	  -0.61	  -0.61		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 
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		Q_NH2
  -1.35	  -1.35	  -1.35	  -1.35	  -1.35		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.08e-01	-6.08e-01	-6.08e-01		Q_H  
  -2.36e-05	-2.36e-05	-2.36e-05		Q_N  
  -1.48e-04	-1.48e-04	-1.48e-04		Q_NH 
  -3.85e-02	-3.85e-02	-3.85e-02		Q_NH2
  -1.35e+00	-1.35e+00	-1.35e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.61	  -0.61	  -0.61		Q_H  
  -0.04	  -0.04	  -0.04		Q_NH2
  -1.35	  -1.35	  -1.35		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
2.71e-01	2.71e-01	2.71e-01	2.71e-01	2.71e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.050. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.27	   0.27	   0.27	   0.27	   0.27		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.05	   0.05	   0.05	   0.05	   0.05		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.71e-01	 2.71e-01	 2.71e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   4.76e-02	 4.76e-02	 4.76e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.27	   0.27	   0.27		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.05	   0.05	   0.05		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
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    :    39/  401; Percent :   9.72%; Used Time :      00:01:35; Left Time :      00:15:07

D:\CATKINAS\Examples/result_curve/par1/data183.mat

Run the sample 184 now @ E1/eV: -0.17 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.205    0.936   -0.731    1.283    0.936    0.346    3.49e+03   1.37e+06   2.55e-03    TST     TST
(2):N2+2#<->2N#         1.275    1.615   -0.340    2.779    1.615    1.164    2.17e-08   1.13e+01   1.91e-09    TST     TST
(3):N#+H#<->NH#+#       1.410    1.564   -0.155    1.410    1.564   -0.155    3.88e+02   2.71e+01   1.44e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.499    1.873   -0.374    1.499    1.873   -0.374    8.29e+01   1.32e-01   6.27e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.857    0.543    1.315    1.857    2.119   -0.261    1.73e-01   1.90e-03   9.08e+01    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.919. Damped up, return with the residue |dy/dt| ~= 10^-0003, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.231
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
Q_H      =   2.9904078299e-01
Q_N      =   1.0017559571e-05
Q_NH     =   6.2869333815e-05
Q_NH2    =   1.7224588884e-02
Q_v      =   6.8366174123e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2220926402846603e+05     1.2220926402770985e+05     7.5617996579554003e-07     9.9999999999381239e-01    (1):H2+2#<->2H#         1.283    0.346    2.675   3.49e+03   1.37e+06   2.55e-03 
2    :    2.5319737592084475e-07     1.1373873223314251e-09     2.5205998859851333e-07     4.4920975906440602e-03    (2):N2+2#<->2N#         2.779    1.164    2.675   2.17e-08   1.13e+01   1.91e-09 
3    :    1.1635855911332103e-03     1.1630814711560133e-03     5.0411997719702665e-07     9.9956675299089426e-01    (3):N#+H#<->NH#+#       1.410   -0.155    2.675   3.88e+02   2.71e+01   1.44e+01 
4    :    1.5587130645568028e-03     1.5582089445796059e-03     5.0411997719702665e-07     9.9967657935981924e-01    (4):NH#+H#<->NH2#+#     1.499   -0.374    2.675   8.29e+01   1.32e-01   6.27e+02 
5    :    8.8886951001036253e-04     8.8836539003316550e-04     5.0411997719702665e-07     9.9943285266113902e-01    (5):NH2#+H#<->NH3+2#    1.857   -0.261    2.675   1.73e-01   1.90e-03   9.08e+01 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.5617996579554003e-07	   -2.5205998859851333e-07	    5.0411997719702665e-07	
Eapp : 	                     2.675	                     2.675	                     2.675	

Elapsed time: 00:00:02.799. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.66e-12	-1.66e-12	-1.66e-12	-1.66e-12	-1.66e-12	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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
3.92e-06	3.92e-06	3.92e-06	3.92e-06	3.92e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.96e-06	2.96e-06	2.96e-06	2.96e-06	2.96e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.47e-05	2.47e-05	2.47e-05	2.47e-05	2.47e-05	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.66e-12	-1.66e-12	-1.66e-12		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.92e-06	 3.92e-06	 3.92e-06		(3):N#+H#<->NH#+#   
   2.96e-06	 2.96e-06	 2.96e-06		(4):NH#+H#<->NH2#+# 
   2.47e-05	 2.47e-05	 2.47e-05		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.98e-01	-5.98e-01	-5.98e-01	-5.98e-01	-5.98e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.00e-05	-2.00e-05	-2.00e-05	-2.00e-05	-2.00e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.26e-04	-1.26e-04	-1.26e-04	-1.26e-04	-1.26e-04	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.44e-02	-3.44e-02	-3.44e-02	-3.44e-02	-3.44e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.37e+00	-1.37e+00	-1.37e+00	-1.37e+00	-1.37e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.60	  -0.60	  -0.60	  -0.60	  -0.60		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 
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH2
  -1.37	  -1.37	  -1.37	  -1.37	  -1.37		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.98e-01	-5.98e-01	-5.98e-01		Q_H  
  -2.00e-05	-2.00e-05	-2.00e-05		Q_N  
  -1.26e-04	-1.26e-04	-1.26e-04		Q_NH 
  -3.44e-02	-3.44e-02	-3.44e-02		Q_NH2
  -1.37e+00	-1.37e+00	-1.37e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.60	  -0.60	  -0.60		Q_H  
  -0.03	  -0.03	  -0.03		Q_NH2
  -1.37	  -1.37	  -1.37		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
2.68e-01	2.68e-01	2.68e-01	2.68e-01	2.68e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.36e-02	4.36e-02	4.36e-02	4.36e-02	4.36e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.27	   0.27	   0.27	   0.27	   0.27		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.04	   0.04	   0.04	   0.04	   0.04		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.68e-01	 2.68e-01	 2.68e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   4.36e-02	 4.36e-02	 4.36e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.27	   0.27	   0.27		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.04	   0.04	   0.04		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.45e+00	1.45e+00	1.45e+00	1.45e+00	1.45e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.45	   1.45	   1.45	   1.45	   1.45		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.45e+00	 1.45e+00	 1.45e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.45	   1.45	   1.45		E1

    
Progress : [===========================================================================================>>       ]
Ratio    :   365/  401; Percent :  91.02%; Used Time :      00:09:52; Left Time :      00:00:59

D:\CATKINAS\Examples/result_curve/par1/data184.mat

Run the sample 185 now @ E1/eV: -0.16 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.207    0.935   -0.728    1.284    0.935    0.349    3.39e+03   1.40e+06   2.42e-03    TST     TST
(2):N2+2#<->2N#         1.290    1.610   -0.320    2.795    1.610    1.184    1.66e-08   1.22e+01   1.35e-09    TST     TST
(3):N#+H#<->NH#+#       1.409    1.565   -0.156    1.409    1.565   -0.156    3.91e+02   2.65e+01   1.47e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.497    1.875   -0.378    1.497    1.875   -0.378    8.57e+01   1.27e-01   6.77e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.855    0.549    1.306    1.855    2.125   -0.270    1.81e-01   1.72e-03   1.05e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.094. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.412
Elapsed time: 00:00:00.153. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.9423202847e-01
Q_N      =   8.5114416845e-06
Q_NH     =   5.3418790367e-05
Q_NH2    =   1.5412868729e-02
Q_v      =   6.9029317256e-01
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2115946094691780e+05     1.2115946094632869e+05     5.8910063222354519e-07     9.9999999999513778e-01    (1):H2+2#<->2H#         1.284    0.349    2.692   3.39e+03   1.40e+06   2.42e-03 
2    :    1.9725268673597607e-07     8.8580932812765867e-10     1.9636687740784841e-07     4.4907339047468584e-03    (2):N2+2#<->2N#         2.795    1.184    2.692   1.66e-08   1.22e+01   1.35e-09 
3    :    9.7930861609041514e-04     9.7891588233559946e-04     3.9273375481569681e-07     9.9959896834525608e-01    (3):N#+H#<->NH#+#       1.409   -0.156    2.692   3.91e+02   2.65e+01   1.47e+01 
4    :    1.3473212914943329e-03     1.3469285577395172e-03     3.9273375481569681e-07     9.9970850772024833e-01    (4):NH#+H#<->NH2#+#     1.497   -0.378    2.692   8.57e+01   1.27e-01   6.77e+02 
5    :    8.1896321011534182e-04     8.1857047636052613e-04     3.9273375481569681e-07     9.9952045006422163e-01    (5):NH2#+H#<->NH3+2#    1.855   -0.270    2.692   1.81e-01   1.72e-03   1.05e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.8910063222354519e-07	   -1.9636687740784841e-07	    3.9273375481569681e-07	
Eapp : 	                     2.692	                     2.692	                     2.692	

Elapsed time: 00:00:04.858. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.29e-12	-1.29e-12	-1.29e-12	-1.29e-12	-1.29e-12	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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: 00:00:00.049. 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-06	3.62e-06	3.62e-06	3.62e-06	3.62e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
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 ((5):NH2#+H#<->NH3+2#)
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
1.92e-05	1.92e-05	1.92e-05	1.92e-05	1.92e-05	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.29e-12	-1.29e-12	-1.29e-12		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.62e-06	 3.62e-06	 3.62e-06		(3):N#+H#<->NH#+#   
   2.66e-06	 2.66e-06	 2.66e-06		(4):NH#+H#<->NH2#+# 
   1.92e-05	 1.92e-05	 1.92e-05		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.88e-01	-5.88e-01	-5.88e-01	-5.88e-01	-5.88e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.70e-05	-1.70e-05	-1.70e-05	-1.70e-05	-1.70e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.07e-04	-1.07e-04	-1.07e-04	-1.07e-04	-1.07e-04	
Calculate the degree of rate control of intermediate of species (Q_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
-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_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
-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	-1.38e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.59	  -0.59	  -0.59	  -0.59	  -0.59		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 
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH2
  -1.38	  -1.38	  -1.38	  -1.38	  -1.38		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.88e-01	-5.88e-01	-5.88e-01		Q_H  
  -1.70e-05	-1.70e-05	-1.70e-05		Q_N  
  -1.07e-04	-1.07e-04	-1.07e-04		Q_NH 
  -3.08e-02	-3.08e-02	-3.08e-02		Q_NH2
  -1.38e+00	-1.38e+00	-1.38e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.59	  -0.59	  -0.59		Q_H  
  -0.03	  -0.03	  -0.03		Q_NH2
  -1.38	  -1.38	  -1.38		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
2.65e-01	2.65e-01	2.65e-01	2.65e-01	2.65e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.99e-02	3.99e-02	3.99e-02	3.99e-02	3.99e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.27	   0.27	   0.27	   0.27	   0.27		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.04	   0.04	   0.04	   0.04	   0.04		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.65e-01	 2.65e-01	 2.65e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   3.99e-02	 3.99e-02	 3.99e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.27	   0.27	   0.27		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.04	   0.04	   0.04		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.45e+00	1.45e+00	1.45e+00	1.45e+00	1.45e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.45	   1.45	   1.45	   1.45	   1.45		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.45e+00	 1.45e+00	 1.45e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.45	   1.45	   1.45		E1

    
Progress : [===>>                                                                                               ]
Ratio    :    15/  401; Percent :   3.74%; Used Time :      00:00:57; Left Time :      00:25:13

D:\CATKINAS\Examples/result_curve/par1/data185.mat

Run the sample 186 now @ E1/eV: -0.15 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.208    0.934   -0.725    1.286    0.934    0.352    3.30e+03   1.43e+06   2.30e-03    TST     TST
(2):N2+2#<->2N#         1.306    1.606   -0.300    2.810    1.606    1.204    1.27e-08   1.32e+01   9.59e-10    TST     TST
(3):N#+H#<->NH#+#       1.409    1.567   -0.158    1.409    1.567   -0.158    3.94e+02   2.60e+01   1.51e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.496    1.878   -0.383    1.496    1.878   -0.383    8.86e+01   1.21e-01   7.32e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.852    0.555    1.298    1.852    2.131   -0.278    1.89e-01   1.55e-03   1.22e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.118. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^14998. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.454
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
Q_H      =   2.8940392707e-01
Q_N      =   7.2294882567e-06
Q_NH     =   4.5374456584e-05
Q_NH2    =   1.3787290385e-02
Q_v      =   6.9675617860e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.2003846550960810e+05     1.2003846550914946e+05     4.5863124098380073e-07     9.9999999999617928e-01    (1):H2+2#<->2H#         1.286    0.352    2.708   3.30e+03   1.43e+06   2.30e-03 
2    :    1.5356652367377048e-07     6.8944334583689446e-10     1.5287708032793357e-07     4.4895419219198813e-03    (2):N2+2#<->2N#         2.810    1.204    2.708   1.27e-08   1.32e+01   9.59e-10 
3    :    8.2368090901071428e-04     8.2337515485005834e-04     3.0575416065586714e-07     9.9962879537778393e-01    (3):N#+H#<->NH#+#       1.409   -0.158    2.708   3.94e+02   2.60e+01   1.51e+01 
4    :    1.1638400983858288e-03     1.1635343442251728e-03     3.0575416065586714e-07     9.9973728851490862e-01    (4):NH#+H#<->NH2#+#     1.496   -0.383    2.708   8.86e+01   1.21e-01   7.32e+02 
5    :    7.5406112887187703e-04     7.5375537471122119e-04     3.0575416065586714e-07     9.9959452337622379e-01    (5):NH2#+H#<->NH3+2#    1.852   -0.278    2.708   1.89e-01   1.55e-03   1.22e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.5863124098380073e-07	   -1.5287708032793357e-07	    3.0575416065586714e-07	
Eapp : 	                     2.708	                     2.708	                     2.708	

Elapsed time: 00:00:04.954. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.051. 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-12	-1.00e-12	-1.00e-12	-1.00e-12	-1.00e-12	
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: 00:00:00.048. 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-06	3.35e-06	3.35e-06	3.35e-06	3.35e-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
2.40e-06	2.40e-06	2.40e-06	2.40e-06	2.40e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.49e-05	1.49e-05	1.49e-05	1.49e-05	1.49e-05	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e-12	-1.00e-12	-1.00e-12		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.35e-06	 3.35e-06	 3.35e-06		(3):N#+H#<->NH#+#   
   2.40e-06	 2.40e-06	 2.40e-06		(4):NH#+H#<->NH2#+# 
   1.49e-05	 1.49e-05	 1.49e-05		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.79e-01	-5.79e-01	-5.79e-01	-5.79e-01	-5.79e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.45e-05	-1.45e-05	-1.45e-05	-1.45e-05	-1.45e-05	
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
-9.07e-05	-9.07e-05	-9.07e-05	-9.07e-05	-9.07e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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_v)
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
-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	-1.39e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.58	  -0.58	  -0.58	  -0.58	  -0.58		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 
  -0.03	  -0.03	  -0.03	  -0.03	  -0.03		Q_NH2
  -1.39	  -1.39	  -1.39	  -1.39	  -1.39		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.79e-01	-5.79e-01	-5.79e-01		Q_H  
  -1.45e-05	-1.45e-05	-1.45e-05		Q_N  
  -9.07e-05	-9.07e-05	-9.07e-05		Q_NH 
  -2.76e-02	-2.76e-02	-2.76e-02		Q_NH2
  -1.39e+00	-1.39e+00	-1.39e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.58	  -0.58	  -0.58		Q_H  
  -0.03	  -0.03	  -0.03		Q_NH2
  -1.39	  -1.39	  -1.39		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
2.62e-01	2.62e-01	2.62e-01	2.62e-01	2.62e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.053. 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-02	3.67e-02	3.67e-02	3.67e-02	3.67e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.26	   0.26	   0.26	   0.26	   0.26		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.04	   0.04	   0.04	   0.04	   0.04		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.62e-01	 2.62e-01	 2.62e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   3.67e-02	 3.67e-02	 3.67e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.26	   0.26	   0.26		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.04	   0.04	   0.04		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.45e+00	1.45e+00	1.45e+00	1.45e+00	1.45e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.45	   1.45	   1.45	   1.45	   1.45		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.45e+00	 1.45e+00	 1.45e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.45	   1.45	   1.45		E1

    
Progress : [=================================================>>                                                 ]
Ratio    :   198/  401; Percent :  49.37%; Used Time :      00:05:37; Left Time :      00:05:52

D:\CATKINAS\Examples/result_curve/par1/data186.mat

Run the sample 187 now @ E1/eV: -0.14 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.210    0.932   -0.722    1.287    0.932    0.355    3.21e+03   1.47e+06   2.18e-03    TST     TST
(2):N2+2#<->2N#         1.322    1.602   -0.280    2.826    1.602    1.224    9.67e-09   1.42e+01   6.79e-10    TST     TST
(3):N#+H#<->NH#+#       1.409    1.568   -0.159    1.409    1.568   -0.159    3.96e+02   2.56e+01   1.55e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.494    1.881   -0.387    1.494    1.881   -0.387    9.16e+01   1.16e-01   7.91e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.850    0.561    1.289    1.850    2.137   -0.287    1.98e-01   1.40e-03   1.41e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.012. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00015.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.296
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
Q_H      =   2.8456605828e-01
Q_N      =   6.1387981803e-06
Q_NH     =   3.8530019872e-05
Q_NH2    =   1.2329445389e-02
Q_v      =   7.0305982751e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1885349192344878e+05     1.1885349192309195e+05     3.5683391415584708e-07     9.9999999999699773e-01    (1):H2+2#<->2H#         1.287    0.355    2.725   3.21e+03   1.47e+06   2.18e-03 
2    :    1.1948092800420971e-07     5.3628995226070281e-10     1.1894463805194901e-07     4.4884983839580447e-03    (2):N2+2#<->2N#         2.826    1.224    2.725   9.67e-09   1.42e+01   6.79e-10 
3    :    6.9236323646081055e-04     6.9212534718470669e-04     2.3788927610389803e-07     9.9965640972313907e-01    (3):N#+H#<->NH#+#       1.409   -0.159    2.725   3.96e+02   2.56e+01   1.55e+01 
4    :    1.0047316244342331e-03     1.0044937351581292e-03     2.3788927610389803e-07     9.9976323102575992e-01    (4):NH#+H#<->NH2#+#     1.494   -0.387    2.725   9.16e+01   1.16e-01   7.91e+02 
5    :    6.9387636511070161e-04     6.9363847583459764e-04     2.3788927610389803e-07     9.9965715898672247e-01    (5):NH2#+H#<->NH3+2#    1.850   -0.287    2.725   1.98e-01   1.40e-03   1.41e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.5683391415584708e-07	   -1.1894463805194901e-07	    2.3788927610389803e-07	
Eapp : 	                     2.725	                     2.725	                     2.725	

Elapsed time: 00:00:02.788. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-7.76e-13	-7.76e-13	-7.76e-13	-7.76e-13	-7.76e-13	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.052. 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 barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.16e-06	2.16e-06	2.16e-06	2.16e-06	2.16e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.16e-05	1.16e-05	1.16e-05	1.16e-05	1.16e-05	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.76e-13	-7.76e-13	-7.76e-13		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.10e-06	 3.10e-06	 3.10e-06		(3):N#+H#<->NH#+#   
   2.16e-06	 2.16e-06	 2.16e-06		(4):NH#+H#<->NH2#+# 
   1.16e-05	 1.16e-05	 1.16e-05		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
Elapsed time: 00:00:00.052. 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: 00:00:00.050. 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-05	-7.71e-05	-7.71e-05	-7.71e-05	-7.71e-05	
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
-2.47e-02	-2.47e-02	-2.47e-02	-2.47e-02	-2.47e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.41e+00	-1.41e+00	-1.41e+00	-1.41e+00	-1.41e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.57	  -0.57	  -0.57	  -0.57	  -0.57		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 
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH2
  -1.41	  -1.41	  -1.41	  -1.41	  -1.41		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.69e-01	-5.69e-01	-5.69e-01		Q_H  
  -1.23e-05	-1.23e-05	-1.23e-05		Q_N  
  -7.71e-05	-7.71e-05	-7.71e-05		Q_NH 
  -2.47e-02	-2.47e-02	-2.47e-02		Q_NH2
  -1.41e+00	-1.41e+00	-1.41e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.57	  -0.57	  -0.57		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH2
  -1.41	  -1.41	  -1.41		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
2.59e-01	2.59e-01	2.59e-01	2.59e-01	2.59e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
3.37e-02	3.37e-02	3.37e-02	3.37e-02	3.37e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.26	   0.26	   0.26	   0.26	   0.26		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.03	   0.03	   0.03	   0.03	   0.03		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.59e-01	 2.59e-01	 2.59e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   3.37e-02	 3.37e-02	 3.37e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.26	   0.26	   0.26		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.03	   0.03	   0.03		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.46e+00	1.46e+00	1.46e+00	1.46e+00	1.46e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.46	   1.46	   1.46	   1.46	   1.46		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.46e+00	 1.46e+00	 1.46e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.46	   1.46	   1.46		E1

    
Progress : [=======>>                                                                                           ]
Ratio    :    31/  401; Percent :   7.73%; Used Time :      00:01:22; Left Time :      00:16:40

D:\CATKINAS\Examples/result_curve/par1/data187.mat

Run the sample 188 now @ E1/eV: -0.13 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.212    0.931   -0.719    1.289    0.931    0.358    3.12e+03   1.50e+06   2.07e-03    TST     TST
(2):N2+2#<->2N#         1.337    1.597   -0.260    2.841    1.597    1.244    7.39e-09   1.54e+01   4.81e-10    TST     TST
(3):N#+H#<->NH#+#       1.408    1.569   -0.161    1.408    1.569   -0.161    3.99e+02   2.51e+01   1.59e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.492    1.883   -0.392    1.492    1.883   -0.392    9.47e+01   1.11e-01   8.55e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.847    0.566    1.281    1.847    2.142   -0.295    2.07e-01   1.27e-03   1.63e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.225. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.597
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
Q_H      =   2.7972700257e-01
Q_N      =   5.2112028231e-06
Q_NH     =   3.2708826267e-05
Q_NH2    =   1.1022623638e-02
Q_v      =   7.0921245376e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1761120161309272e+05     1.1761120161281525e+05     2.7746856456223981e-07     9.9999999999764078e-01    (1):H2+2#<->2H#         1.289    0.358    2.741   3.12e+03   1.50e+06   2.07e-03 
2    :    9.2906446945143954e-08     4.1692542439734295e-10     9.2489521520746604e-08     4.4875833497702699e-03    (2):N2+2#<->2N#         2.841    1.244    2.741   7.39e-09   1.54e+01   4.81e-10 
3    :    5.8164826301146584e-04     5.8146328396842435e-04     1.8497904304149321e-07     9.9968197439104556e-01    (3):N#+H#<->NH#+#       1.408   -0.161    2.741   3.99e+02   2.51e+01   1.59e+01 
4    :    8.6687678818085428e-04     8.6669180913781280e-04     1.8497904304149321e-07     9.9978661437754068e-01    (4):NH#+H#<->NH2#+#     1.492   -0.392    2.741   9.47e+01   1.11e-01   8.55e+02 
5    :    6.3812692537106551e-04     6.3794194632802402e-04     1.8497904304149321e-07     9.9971012186496611e-01    (5):NH2#+H#<->NH3+2#    1.847   -0.295    2.741   2.07e-01   1.27e-03   1.63e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7746856456223981e-07	   -9.2489521520746604e-08	    1.8497904304149321e-07	
Eapp : 	                     2.741	                     2.741	                     2.741	

Elapsed time: 00:00:05.149. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-6.02e-13	-6.02e-13	-6.02e-13	-6.02e-13	-6.02e-13	
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
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: 00:00:00.058. 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-06	2.87e-06	2.87e-06	2.87e-06	2.87e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
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 ((5):NH2#+H#<->NH3+2#)
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
9.02e-06	9.02e-06	9.02e-06	9.02e-06	9.02e-06	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.02e-13	-6.02e-13	-6.02e-13		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.87e-06	 2.87e-06	 2.87e-06		(3):N#+H#<->NH#+#   
   1.94e-06	 1.94e-06	 1.94e-06		(4):NH#+H#<->NH2#+# 
   9.02e-06	 9.02e-06	 9.02e-06		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.59e-01	-5.59e-01	-5.59e-01	-5.59e-01	-5.59e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.04e-05	-1.04e-05	-1.04e-05	-1.04e-05	-1.04e-05	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-6.54e-05	-6.54e-05	-6.54e-05	-6.54e-05	-6.54e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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_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
-1.42e+00	-1.42e+00	-1.42e+00	-1.42e+00	-1.42e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.56	  -0.56	  -0.56	  -0.56	  -0.56		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 
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH2
  -1.42	  -1.42	  -1.42	  -1.42	  -1.42		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.59e-01	-5.59e-01	-5.59e-01		Q_H  
  -1.04e-05	-1.04e-05	-1.04e-05		Q_N  
  -6.54e-05	-6.54e-05	-6.54e-05		Q_NH 
  -2.20e-02	-2.20e-02	-2.20e-02		Q_NH2
  -1.42e+00	-1.42e+00	-1.42e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.56	  -0.56	  -0.56		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH2
  -1.42	  -1.42	  -1.42		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
2.55e-01	2.55e-01	2.55e-01	2.55e-01	2.55e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
3.11e-02	3.11e-02	3.11e-02	3.11e-02	3.11e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.26	   0.26	   0.26	   0.26	   0.26		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.03	   0.03	   0.03	   0.03	   0.03		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.55e-01	 2.55e-01	 2.55e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   3.11e-02	 3.11e-02	 3.11e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.26	   0.26	   0.26		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.03	   0.03	   0.03		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.46e+00	1.46e+00	1.46e+00	1.46e+00	1.46e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.46	   1.46	   1.46	   1.46	   1.46		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.46e+00	 1.46e+00	 1.46e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.46	   1.46	   1.46		E1

    
Progress : [=======================================================================>>                           ]
Ratio    :   288/  401; Percent :  71.82%; Used Time :      00:07:56; Left Time :      00:03:10

D:\CATKINAS\Examples/result_curve/par1/data188.mat

Run the sample 189 now @ E1/eV: -0.12 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.213    0.929   -0.716    1.291    0.929    0.361    3.03e+03   1.54e+06   1.97e-03    TST     TST
(2):N2+2#<->2N#         1.353    1.593   -0.240    2.857    1.593    1.264    5.65e-09   1.66e+01   3.41e-10    TST     TST
(3):N#+H#<->NH#+#       1.408    1.570   -0.162    1.408    1.570   -0.162    4.02e+02   2.46e+01   1.63e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.490    1.886   -0.396    1.490    1.886   -0.396    9.80e+01   1.06e-01   9.24e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.844    0.572    1.272    1.844    2.148   -0.304    2.17e-01   1.15e-03   1.89e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.784. Damped up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00012.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.134
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
Q_H      =   2.7489443455e-01
Q_N      =   4.4226059055e-06
Q_NH     =   2.7759747169e-05
Q_NH2    =   9.8516785584e-03
Q_v      =   7.1522170454e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1631773928436854e+05     1.1631773928415291e+05     2.1563632754871637e-07     9.9999999999814615e-01    (1):H2+2#<->2H#         1.291    0.361    2.758   3.03e+03   1.54e+06   1.97e-03 
2    :    7.2202733609434183e-08     3.2395775986206064e-10     7.1878775849572123e-08     4.4867797057995540e-03    (2):N2+2#<->2N#         2.857    1.264    2.758   5.65e-09   1.66e+01   3.41e-10 
3    :    4.8837427333058437e-04     4.8823051577888529e-04     1.4375755169914425e-07     9.9970564061305123e-01    (3):N#+H#<->NH#+#       1.408   -0.162    2.758   4.02e+02   2.46e+01   1.63e+01 
4    :    7.4753194730368803e-04     7.4738818975198895e-04     1.4375755169914425e-07     9.9980769042417827e-01    (4):NH#+H#<->NH2#+#     1.490   -0.396    2.758   9.80e+01   1.06e-01   9.24e+02 
5    :    5.8653795921394247e-04     5.8639420166224339e-04     1.4375755169914425e-07     9.9975490494785402e-01    (5):NH2#+H#<->NH3+2#    1.844   -0.304    2.758   2.17e-01   1.15e-03   1.89e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.1563632754871637e-07	   -7.1878775849572123e-08	    1.4375755169914425e-07	
Eapp : 	                     2.758	                     2.758	                     2.758	

Elapsed time: 00:00:02.642. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-4.66e-13	-4.66e-13	-4.66e-13	-4.66e-13	-4.66e-13	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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
2.66e-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: 00:00:00.053. 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-06	1.75e-06	1.75e-06	1.75e-06	1.75e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
7.05e-06	7.05e-06	7.05e-06	7.05e-06	7.05e-06	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.66e-13	-4.66e-13	-4.66e-13		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.66e-06	 2.66e-06	 2.66e-06		(3):N#+H#<->NH#+#   
   1.75e-06	 1.75e-06	 1.75e-06		(4):NH#+H#<->NH2#+# 
   7.05e-06	 7.05e-06	 7.05e-06		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.50e-01	-5.50e-01	-5.50e-01	-5.50e-01	-5.50e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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_NH)
Elapsed time: 00:00:00.052. 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-05	-5.55e-05	-5.55e-05	-5.55e-05	-5.55e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.97e-02	-1.97e-02	-1.97e-02	-1.97e-02	-1.97e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.43e+00	-1.43e+00	-1.43e+00	-1.43e+00	-1.43e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.55	  -0.55	  -0.55	  -0.55	  -0.55		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 
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH2
  -1.43	  -1.43	  -1.43	  -1.43	  -1.43		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.50e-01	-5.50e-01	-5.50e-01		Q_H  
  -8.85e-06	-8.85e-06	-8.85e-06		Q_N  
  -5.55e-05	-5.55e-05	-5.55e-05		Q_NH 
  -1.97e-02	-1.97e-02	-1.97e-02		Q_NH2
  -1.43e+00	-1.43e+00	-1.43e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.55	  -0.55	  -0.55		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH2
  -1.43	  -1.43	  -1.43		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
2.51e-01	2.51e-01	2.51e-01	2.51e-01	2.51e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.88e-02	2.88e-02	2.88e-02	2.88e-02	2.88e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.25	   0.25	   0.25	   0.25	   0.25		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.03	   0.03	   0.03	   0.03	   0.03		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.51e-01	 2.51e-01	 2.51e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   2.88e-02	 2.88e-02	 2.88e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.25	   0.25	   0.25		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.03	   0.03	   0.03		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.46e+00	1.46e+00	1.46e+00	1.46e+00	1.46e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.46	   1.46	   1.46	   1.46	   1.46		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.46e+00	 1.46e+00	 1.46e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.46	   1.46	   1.46		E1

    
Progress : [===================>>                                                                               ]
Ratio    :    80/  401; Percent :  19.95%; Used Time :      00:02:39; Left Time :      00:10:54

D:\CATKINAS\Examples/result_curve/par1/data189.mat

Run the sample 190 now @ E1/eV: -0.11 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.215    0.928   -0.713    1.292    0.928    0.364    2.95e+03   1.58e+06   1.87e-03    TST     TST
(2):N2+2#<->2N#         1.368    1.588   -0.220    2.873    1.588    1.284    4.31e-09   1.79e+01   2.41e-10    TST     TST
(3):N#+H#<->NH#+#       1.407    1.571   -0.164    1.407    1.571   -0.164    4.04e+02   2.41e+01   1.68e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.488    1.888   -0.401    1.488    1.888   -0.401    1.01e+02   1.01e-01   9.98e+02    TST     TST
(5):NH2#+H#<->NH3+2#    1.842    0.578    1.264    1.842    2.154   -0.312    2.27e-01   1.04e-03   2.19e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.131. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.485
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      =   2.7007520882e-01
Q_N      =   3.7524109737e-06
Q_NH     =   2.3553593712e-05
Q_NH2    =   8.8028988298e-03
Q_v      =   7.2109458634e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1497876874125446e+05     1.1497876874108697e+05     1.6749600743030172e-07     9.9999999999854328e-01    (1):H2+2#<->2H#         1.292    0.364    2.775   2.95e+03   1.58e+06   1.87e-03 
2    :    5.6083597575594564e-08     2.5159509882732934e-10     5.5832002476767239e-08     4.4860727503831513e-03    (2):N2+2#<->2N#         2.873    1.284    2.775   4.31e-09   1.79e+01   2.41e-10 
3    :    4.0984932960441380e-04     4.0973766559946028e-04     1.1166400495353448e-07     9.9972754864559299e-01    (3):N#+H#<->NH#+#       1.407   -0.164    2.775   4.04e+02   2.41e+01   1.68e+01 
4    :    6.4428865762507735e-04     6.4417699362012389e-04     1.1166400495353448e-07     9.9982668637165650e-01    (4):NH#+H#<->NH2#+#     1.488   -0.401    2.775   1.01e+02   1.01e-01   9.98e+02 
5    :    5.3884346288226789e-04     5.3873179887731432e-04     1.1166400495353448e-07     9.9979277097590413e-01    (5):NH2#+H#<->NH3+2#    1.842   -0.312    2.775   2.27e-01   1.04e-03   2.19e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6749600743030172e-07	   -5.5832002476767239e-08	    1.1166400495353448e-07	
Eapp : 	                     2.775	                     2.775	                     2.775	

Elapsed time: 00:00:05.106. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-3.61e-13	-3.61e-13	-3.61e-13	-3.61e-13	-3.61e-13	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.052. 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 barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.57e-06	1.57e-06	1.57e-06	1.57e-06	1.57e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-06	5.53e-06	5.53e-06	5.53e-06	5.53e-06	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.61e-13	-3.61e-13	-3.61e-13		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.46e-06	 2.46e-06	 2.46e-06		(3):N#+H#<->NH#+#   
   1.57e-06	 1.57e-06	 1.57e-06		(4):NH#+H#<->NH2#+# 
   5.53e-06	 5.53e-06	 5.53e-06		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.40e-01	-5.40e-01	-5.40e-01	-5.40e-01	-5.40e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-7.50e-06	-7.50e-06	-7.50e-06	-7.50e-06	-7.50e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.71e-05	-4.71e-05	-4.71e-05	-4.71e-05	-4.71e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.76e-02	-1.76e-02	-1.76e-02	-1.76e-02	-1.76e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	-1.44e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.54	  -0.54	  -0.54	  -0.54	  -0.54		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 
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH2
  -1.44	  -1.44	  -1.44	  -1.44	  -1.44		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.40e-01	-5.40e-01	-5.40e-01		Q_H  
  -7.50e-06	-7.50e-06	-7.50e-06		Q_N  
  -4.71e-05	-4.71e-05	-4.71e-05		Q_NH 
  -1.76e-02	-1.76e-02	-1.76e-02		Q_NH2
  -1.44e+00	-1.44e+00	-1.44e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.54	  -0.54	  -0.54		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH2
  -1.44	  -1.44	  -1.44		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
2.48e-01	2.48e-01	2.48e-01	2.48e-01	2.48e-01	
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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.67e-02	2.67e-02	2.67e-02	2.67e-02	2.67e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.25	   0.25	   0.25	   0.25	   0.25		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.03	   0.03	   0.03	   0.03	   0.03		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.48e-01	 2.48e-01	 2.48e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   2.67e-02	 2.67e-02	 2.67e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.25	   0.25	   0.25		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.03	   0.03	   0.03		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.47e+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    :     9/  401; Percent :   2.24%; Used Time :      00:00:49; Left Time :      00:37:01

D:\CATKINAS\Examples/result_curve/par1/data190.mat

Run the sample 191 now @ E1/eV: -0.1 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.217    0.927   -0.710    1.294    0.927    0.367    2.87e+03   1.61e+06   1.78e-03    TST     TST
(2):N2+2#<->2N#         1.384    1.584   -0.200    2.888    1.584    1.304    3.30e-09   1.93e+01   1.71e-10    TST     TST
(3):N#+H#<->NH#+#       1.407    1.572   -0.165    1.407    1.572   -0.165    4.07e+02   2.37e+01   1.72e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.486    1.891   -0.405    1.486    1.891   -0.405    1.05e+02   9.71e-02   1.08e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.839    0.584    1.255    1.839    2.160   -0.321    2.37e-01   9.36e-04   2.53e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.150. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.472
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
Q_H      =   2.6527543874e-01
Q_N      =   3.1830258405e-06
Q_NH     =   1.9980012525e-05
Q_NH2    =   7.8638872301e-03
Q_v      =   7.2683751099e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1359950785336386e+05     1.1359950785323382e+05     1.3003912855170872e-07     9.9999999999885525e-01    (1):H2+2#<->2H#         1.294    0.367    2.791   2.87e+03   1.61e+06   1.78e-03 
2    :    4.3541680206448357e-08     1.9530402254544734e-10     4.3346376183902914e-08     4.4854498406913463e-03    (2):N2+2#<->2N#         2.888    1.304    2.791   3.30e-09   1.93e+01   1.71e-10 
3    :    3.4378493284555506e-04     3.4369824009318728e-04     8.6692752367805827e-08     9.9974782852857969e-01    (3):N#+H#<->NH#+#       1.407   -0.165    2.791   4.07e+02   2.37e+01   1.72e+01 
4    :    5.5503665502794623e-04     5.5494996227557845e-04     8.6692752367805827e-08     9.9984380715835164e-01    (4):NH#+H#<->NH2#+#     1.486   -0.405    2.791   1.05e+02   9.71e-02   1.08e+03 
5    :    4.9478753469192377e-04     4.9470084193955599e-04     8.6692752367805827e-08     9.9982478792150298e-01    (5):NH2#+H#<->NH3+2#    1.839   -0.321    2.791   2.37e-01   9.36e-04   2.53e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3003912855170872e-07	   -4.3346376183902914e-08	    8.6692752367805827e-08	
Eapp : 	                     2.791	                     2.791	                     2.791	

Elapsed time: 00:00:04.861. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.79e-13	-2.79e-13	-2.79e-13	-2.79e-13	-2.79e-13	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.048. 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-06	2.27e-06	2.27e-06	2.27e-06	2.27e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-06	1.41e-06	1.41e-06	1.41e-06	1.41e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.34e-06	4.34e-06	4.34e-06	4.34e-06	4.34e-06	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.79e-13	-2.79e-13	-2.79e-13		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.27e-06	 2.27e-06	 2.27e-06		(3):N#+H#<->NH#+#   
   1.41e-06	 1.41e-06	 1.41e-06		(4):NH#+H#<->NH2#+# 
   4.34e-06	 4.34e-06	 4.34e-06		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.31e-01	-5.31e-01	-5.31e-01	-5.31e-01	-5.31e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-6.37e-06	-6.37e-06	-6.37e-06	-6.37e-06	-6.37e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.00e-05	-4.00e-05	-4.00e-05	-4.00e-05	-4.00e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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_v)
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
-1.45e+00	-1.45e+00	-1.45e+00	-1.45e+00	-1.45e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.53	  -0.53	  -0.53	  -0.53	  -0.53		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 
  -0.02	  -0.02	  -0.02	  -0.02	  -0.02		Q_NH2
  -1.45	  -1.45	  -1.45	  -1.45	  -1.45		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.31e-01	-5.31e-01	-5.31e-01		Q_H  
  -6.37e-06	-6.37e-06	-6.37e-06		Q_N  
  -4.00e-05	-4.00e-05	-4.00e-05		Q_NH 
  -1.57e-02	-1.57e-02	-1.57e-02		Q_NH2
  -1.45e+00	-1.45e+00	-1.45e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.53	  -0.53	  -0.53		Q_H  
  -0.02	  -0.02	  -0.02		Q_NH2
  -1.45	  -1.45	  -1.45		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
2.44e-01	2.44e-01	2.44e-01	2.44e-01	2.44e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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: 00:00:00.052. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.24	   0.24	   0.24	   0.24	   0.24		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02	   0.02	   0.02		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.44e-01	 2.44e-01	 2.44e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   2.48e-02	 2.48e-02	 2.48e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.24	   0.24	   0.24		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
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    :   269/  401; Percent :  67.08%; Used Time :      00:07:26; Left Time :      00:03:43

D:\CATKINAS\Examples/result_curve/par1/data191.mat

Run the sample 192 now @ E1/eV: -0.09 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.218    0.925   -0.707    1.296    0.925    0.370    2.79e+03   1.65e+06   1.69e-03    TST     TST
(2):N2+2#<->2N#         1.400    1.580   -0.180    2.904    1.580    1.324    2.52e-09   2.08e+01   1.21e-10    TST     TST
(3):N#+H#<->NH#+#       1.407    1.573   -0.167    1.407    1.573   -0.167    4.10e+02   2.32e+01   1.77e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.484    1.893   -0.409    1.484    1.893   -0.409    1.08e+02   9.29e-02   1.17e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.836    0.590    1.246    1.836    2.166   -0.329    2.48e-01   8.46e-04   2.93e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.144. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.470
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
Q_H      =   2.6050056842e-01
Q_N      =   2.6994344269e-06
Q_NH     =   1.6944803183e-05
Q_NH2    =   7.0234469262e-03
Q_v      =   7.3245634042e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1218476223389845e+05     1.1218476223379753e+05     1.0091186563285079e-07     9.9999999999910050e-01    (1):H2+2#<->2H#         1.296    0.370    2.808   2.79e+03   1.65e+06   1.69e-03 
2    :    3.3788828062391412e-08     1.5153951810781291e-10     3.3637288544283597e-08     4.4849000926576576e-03    (2):N2+2#<->2N#         2.904    1.324    2.808   2.52e-09   2.08e+01   1.21e-10 
3    :    2.8823825006984186e-04     2.8817097549275328e-04     6.7274577088567194e-08     9.9976660079960844e-01    (3):N#+H#<->NH#+#       1.407   -0.167    2.808   4.10e+02   2.32e+01   1.77e+01 
4    :    4.7793006706705753e-04     4.7786279248996895e-04     6.7274577088567194e-08     9.9985923761293904e-01    (4):NH#+H#<->NH2#+#     1.484   -0.409    2.808   1.08e+02   9.29e-02   1.17e+03 
5    :    4.5412525588417306e-04     4.5405798130708448e-04     6.7274577088567194e-08     9.9985185898336004e-01    (5):NH2#+H#<->NH3+2#    1.836   -0.329    2.808   2.48e-01   8.46e-04   2.93e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0091186563285079e-07	   -3.3637288544283597e-08	    6.7274577088567194e-08	
Eapp : 	                     2.808	                     2.808	                     2.808	

Elapsed time: 00:00:04.992. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-13	-2.16e-13	-2.16e-13	-2.16e-13	-2.16e-13	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.049. 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-06	2.10e-06	2.10e-06	2.10e-06	2.10e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
1.27e-06	1.27e-06	1.27e-06	1.27e-06	1.27e-06	
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
3.42e-06	3.42e-06	3.42e-06	3.42e-06	3.42e-06	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.16e-13	-2.16e-13	-2.16e-13		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.10e-06	 2.10e-06	 2.10e-06		(3):N#+H#<->NH#+#   
   1.27e-06	 1.27e-06	 1.27e-06		(4):NH#+H#<->NH2#+# 
   3.42e-06	 3.42e-06	 3.42e-06		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.21e-01	-5.21e-01	-5.21e-01	-5.21e-01	-5.21e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.40e-06	-5.40e-06	-5.40e-06	-5.40e-06	-5.40e-06	
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
-3.39e-05	-3.39e-05	-3.39e-05	-3.39e-05	-3.39e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.40e-02	-1.40e-02	-1.40e-02	-1.40e-02	-1.40e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.46e+00	-1.46e+00	-1.46e+00	-1.46e+00	-1.46e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.52	  -0.52	  -0.52	  -0.52	  -0.52		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 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.46	  -1.46	  -1.46	  -1.46	  -1.46		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.21e-01	-5.21e-01	-5.21e-01		Q_H  
  -5.40e-06	-5.40e-06	-5.40e-06		Q_N  
  -3.39e-05	-3.39e-05	-3.39e-05		Q_NH 
  -1.40e-02	-1.40e-02	-1.40e-02		Q_NH2
  -1.46e+00	-1.46e+00	-1.46e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.52	  -0.52	  -0.52		Q_H  
  -0.01	  -0.01	  -0.01		Q_NH2
  -1.46	  -1.46	  -1.46		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
2.40e-01	2.40e-01	2.40e-01	2.40e-01	2.40e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.048. 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-02	2.31e-02	2.31e-02	2.31e-02	2.31e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.24	   0.24	   0.24	   0.24	   0.24		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02	   0.02	   0.02		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.40e-01	 2.40e-01	 2.40e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   2.31e-02	 2.31e-02	 2.31e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.24	   0.24	   0.24		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
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    :   230/  401; Percent :  57.35%; Used Time :      00:06:25; Left Time :      00:04:52

D:\CATKINAS\Examples/result_curve/par1/data192.mat

Run the sample 193 now @ E1/eV: -0.08 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.220    0.924   -0.704    1.297    0.924    0.373    2.71e+03   1.69e+06   1.60e-03    TST     TST
(2):N2+2#<->2N#         1.415    1.575   -0.160    2.919    1.575    1.344    1.93e-09   2.24e+01   8.58e-11    TST     TST
(3):N#+H#<->NH#+#       1.406    1.574   -0.168    1.406    1.574   -0.168    4.13e+02   2.28e+01   1.81e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.482    1.896   -0.414    1.482    1.896   -0.414    1.12e+02   8.89e-02   1.26e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.834    0.596    1.238    1.834    2.172   -0.338    2.60e-01   7.65e-04   3.40e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.174. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.495
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
Q_H      =   2.5575543831e-01
Q_N      =   2.2888274514e-06
Q_NH     =   1.4367603960e-05
Q_NH2    =   6.2714753243e-03
Q_v      =   7.3795642993e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1073895732123079e+05     1.1073895732115251e+05     7.8274360611238720e-08     9.9999999999929312e-01    (1):H2+2#<->2H#         1.297    0.373    2.825   2.71e+03   1.69e+06   1.60e-03 
2    :    2.6208985481797163e-08     1.1753194471759106e-10     2.6091453537079571e-08     4.4844141258050651e-03    (2):N2+2#<->2N#         2.919    1.344    2.825   1.93e-09   2.24e+01   8.58e-11 
3    :    2.4156199494393635e-04     2.4150981203686217e-04     5.2182907074159142e-08     9.9978397716459388e-01    (3):N#+H#<->NH#+#       1.406   -0.168    2.825   4.13e+02   2.28e+01   1.81e+01 
4    :    4.1135677675529060e-04     4.1130459384821646e-04     5.2182907074159142e-08     9.9987314440888575e-01    (4):NH#+H#<->NH2#+#     1.482   -0.414    2.825   1.12e+02   8.89e-02   1.26e+03 
5    :    4.1662326147793964e-04     4.1657107857086544e-04     5.2182907074159142e-08     9.9987474797521136e-01    (5):NH2#+H#<->NH3+2#    1.834   -0.338    2.825   2.60e-01   7.65e-04   3.40e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.8274360611238720e-08	   -2.6091453537079571e-08	    5.2182907074159142e-08	
Eapp : 	                     2.825	                     2.825	                     2.825	

Elapsed time: 00:00:04.966. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.67e-13	-1.67e-13	-1.67e-13	-1.67e-13	-1.67e-13	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.045. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.95e-06	1.95e-06	1.95e-06	1.95e-06	1.95e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.15e-06	1.15e-06	1.15e-06	1.15e-06	1.15e-06	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.70e-06	2.70e-06	2.70e-06	2.70e-06	2.70e-06	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.67e-13	-1.67e-13	-1.67e-13		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.95e-06	 1.95e-06	 1.95e-06		(3):N#+H#<->NH#+#   
   1.15e-06	 1.15e-06	 1.15e-06		(4):NH#+H#<->NH2#+# 
   2.70e-06	 2.70e-06	 2.70e-06		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.12e-01	-5.12e-01	-5.12e-01	-5.12e-01	-5.12e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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 intermediate of species (Q_NH)
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
-2.87e-05	-2.87e-05	-2.87e-05	-2.87e-05	-2.87e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.25e-02	-1.25e-02	-1.25e-02	-1.25e-02	-1.25e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	-1.48e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.51	  -0.51	  -0.51	  -0.51	  -0.51		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 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.48	  -1.48	  -1.48	  -1.48	  -1.48		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.12e-01	-5.12e-01	-5.12e-01		Q_H  
  -4.58e-06	-4.58e-06	-4.58e-06		Q_N  
  -2.87e-05	-2.87e-05	-2.87e-05		Q_NH 
  -1.25e-02	-1.25e-02	-1.25e-02		Q_NH2
  -1.48e+00	-1.48e+00	-1.48e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.51	  -0.51	  -0.51		Q_H  
  -0.01	  -0.01	  -0.01		Q_NH2
  -1.48	  -1.48	  -1.48		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
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
2.36e-01	2.36e-01	2.36e-01	2.36e-01	2.36e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.16e-02	2.16e-02	2.16e-02	2.16e-02	2.16e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.24	   0.24	   0.24	   0.24	   0.24		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02	   0.02	   0.02		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.36e-01	 2.36e-01	 2.36e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   2.16e-02	 2.16e-02	 2.16e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.24	   0.24	   0.24		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.47e+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    :    90/  401; Percent :  22.44%; Used Time :      00:02:53; Left Time :      00:10:12

D:\CATKINAS\Examples/result_curve/par1/data193.mat

Run the sample 194 now @ E1/eV: -0.07 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.221    0.922   -0.701    1.299    0.922    0.376    2.64e+03   1.73e+06   1.52e-03    TST     TST
(2):N2+2#<->2N#         1.431    1.571   -0.140    2.935    1.571    1.364    1.47e-09   2.42e+01   6.08e-11    TST     TST
(3):N#+H#<->NH#+#       1.406    1.575   -0.170    1.406    1.575   -0.170    4.15e+02   2.23e+01   1.86e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.480    1.899   -0.418    1.480    1.899   -0.418    1.16e+02   8.50e-02   1.36e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.831    0.602    1.230    1.831    2.178   -0.346    2.72e-01   6.91e-04   3.93e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.858. Damped up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00017.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.163
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
Q_H      =   2.5104434478e-01
Q_N      =   1.9402843583e-06
Q_NH     =   1.2179898352e-05
Q_NH2    =   5.5988654435e-03
Q_v      =   7.4334266959e-01
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    :    1.0926616866461844e+05     1.0926616866455774e+05     6.0689774625756400e-08     9.9999999999944456e-01    (1):H2+2#<->2H#         1.299    0.376    2.842   2.64e+03   1.73e+06   1.52e-03 
2    :    2.0321044108772326e-08     9.1119233520195102e-11     2.0229924875252133e-08     4.4839838461282668e-03    (2):N2+2#<->2N#         2.935    1.364    2.842   1.47e-09   2.42e+01   6.08e-11 
3    :    2.0236109643451185e-04     2.0232063658476133e-04     4.0459849750504266e-08     9.9980006112605935e-01    (3):N#+H#<->NH#+#       1.406   -0.170    2.842   4.15e+02   2.23e+01   1.86e+01 
4    :    3.5391080257795248e-04     3.5387034272820199e-04     4.0459849750504266e-08     9.9988567783335291e-01    (4):NH#+H#<->NH2#+#     1.480   -0.418    2.842   1.16e+02   8.50e-02   1.36e+03 
5    :    3.8206005710607983e-04     3.8201959725632929e-04     4.0459849750504266e-08     9.9989410081216823e-01    (5):NH2#+H#<->NH3+2#    1.831   -0.346    2.842   2.72e-01   6.91e-04   3.93e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.0689774625756400e-08	   -2.0229924875252133e-08	    4.0459849750504266e-08	
Eapp : 	                     2.842	                     2.842	                     2.842	

Elapsed time: 00:00:02.762. Try numeric 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
-1.29e-13	-1.29e-13	-1.29e-13	-1.29e-13	-1.29e-13	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. 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 barrier of reaction ((4):NH#+H#<->NH2#+#)
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
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 ((5):NH2#+H#<->NH3+2#)
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
2.14e-06	2.14e-06	2.14e-06	2.14e-06	2.14e-06	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.29e-13	-1.29e-13	-1.29e-13		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.80e-06	 1.80e-06	 1.80e-06		(3):N#+H#<->NH#+#   
   1.03e-06	 1.03e-06	 1.03e-06		(4):NH#+H#<->NH2#+# 
   2.14e-06	 2.14e-06	 2.14e-06		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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 intermediate of species (Q_N)
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
-3.88e-06	-3.88e-06	-3.88e-06	-3.88e-06	-3.88e-06	
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
-2.44e-05	-2.44e-05	-2.44e-05	-2.44e-05	-2.44e-05	
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
-1.12e-02	-1.12e-02	-1.12e-02	-1.12e-02	-1.12e-02	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	-1.49e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.50	  -0.50	  -0.50	  -0.50	  -0.50		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 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.49	  -1.49	  -1.49	  -1.49	  -1.49		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.02e-01	-5.02e-01	-5.02e-01		Q_H  
  -3.88e-06	-3.88e-06	-3.88e-06		Q_N  
  -2.44e-05	-2.44e-05	-2.44e-05		Q_NH 
  -1.12e-02	-1.12e-02	-1.12e-02		Q_NH2
  -1.49e+00	-1.49e+00	-1.49e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.50	  -0.50	  -0.50		Q_H  
  -0.01	  -0.01	  -0.01		Q_NH2
  -1.49	  -1.49	  -1.49		Q_v  

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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 pressure of species (P_N2)
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
-1.00e+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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.02e-02	2.02e-02	2.02e-02	2.02e-02	2.02e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.23	   0.23	   0.23	   0.23	   0.23		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02	   0.02	   0.02		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.32e-01	 2.32e-01	 2.32e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   2.02e-02	 2.02e-02	 2.02e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.23	   0.23	   0.23		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.48e+00	1.48e+00	1.48e+00	1.48e+00	1.48e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.48	   1.48	   1.48	   1.48	   1.48		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.48e+00	 1.48e+00	 1.48e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.48	   1.48	   1.48		E1

    
Progress : [========================================================================================>>          ]
Ratio    :   353/  401; Percent :  88.02%; Used Time :      00:09:34; Left Time :      00:01:19

D:\CATKINAS\Examples/result_curve/par1/data194.mat

Run the sample 195 now @ E1/eV: -0.06 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.223    0.921   -0.698    1.300    0.921    0.379    2.56e+03   1.78e+06   1.44e-03    TST     TST
(2):N2+2#<->2N#         1.446    1.566   -0.120    2.951    1.566    1.384    1.12e-09   2.61e+01   4.31e-11    TST     TST
(3):N#+H#<->NH#+#       1.406    1.577   -0.171    1.406    1.577   -0.171    4.18e+02   2.19e+01   1.91e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.478    1.901   -0.423    1.478    1.901   -0.423    1.20e+02   8.13e-02   1.47e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.829    0.608    1.221    1.829    2.183   -0.355    2.84e-01   6.25e-04   4.55e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.108. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.432
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
Q_H      =   2.4637109406e-01
Q_N      =   1.6444997513e-06
Q_NH     =   1.0323300282e-05
Q_NH2    =   4.9974146511e-03
Q_v      =   7.4861952349e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0777015029975979e+05     1.0777015029971275e+05     4.7036932083141814e-08     9.9999999999956357e-01    (1):H2+2#<->2H#         1.300    0.379    2.858   2.56e+03   1.78e+06   1.44e-03 
2    :    1.5749592268556330e-08     7.0614907509056524e-11     1.5678977361047271e-08     4.4836022612494827e-03    (2):N2+2#<->2N#         2.951    1.384    2.858   1.12e-09   2.61e+01   4.31e-11 
3    :    1.6945534998018258e-04     1.6942399202546048e-04     3.1357954722094542e-08     9.9981494857066622e-01    (3):N#+H#<->NH#+#       1.406   -0.171    2.858   4.18e+02   2.19e+01   1.91e+01 
4    :    3.0436752058241414e-04     3.0433616262769207e-04     3.1357954722094542e-08     9.9989697338710093e-01    (4):NH#+H#<->NH2#+#     1.478   -0.423    2.858   1.20e+02   8.13e-02   1.47e+03 
5    :    3.5022613000206351e-04     3.5019477204734138e-04     3.1357954722094542e-08     9.9991046369178138e-01    (5):NH2#+H#<->NH3+2#    1.829   -0.355    2.858   2.84e-01   6.25e-04   4.55e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7036932083141814e-08	   -1.5678977361047271e-08	    3.1357954722094542e-08	
Eapp : 	                     2.858	                     2.858	                     2.858	

Elapsed time: 00:00:04.971. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-9.94e-14	-9.94e-14	-9.94e-14	-9.94e-14	-9.94e-14	
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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.67e-06	1.67e-06	1.67e-06	1.67e-06	1.67e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.30e-07	9.30e-07	9.30e-07	9.30e-07	9.30e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-06	1.70e-06	1.70e-06	1.70e-06	1.70e-06	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.94e-14	-9.94e-14	-9.94e-14		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.67e-06	 1.67e-06	 1.67e-06		(3):N#+H#<->NH#+#   
   9.30e-07	 9.30e-07	 9.30e-07		(4):NH#+H#<->NH2#+# 
   1.70e-06	 1.70e-06	 1.70e-06		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.93e-01	-4.93e-01	-4.93e-01	-4.93e-01	-4.93e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.29e-06	-3.29e-06	-3.29e-06	-3.29e-06	-3.29e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.06e-05	-2.06e-05	-2.06e-05	-2.06e-05	-2.06e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-9.99e-03	-9.99e-03	-9.99e-03	-9.99e-03	-9.99e-03	
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
-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	-1.50e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.49	  -0.49	  -0.49	  -0.49	  -0.49		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 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.50	  -1.50	  -1.50	  -1.50	  -1.50		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.93e-01	-4.93e-01	-4.93e-01		Q_H  
  -3.29e-06	-3.29e-06	-3.29e-06		Q_N  
  -2.06e-05	-2.06e-05	-2.06e-05		Q_NH 
  -9.99e-03	-9.99e-03	-9.99e-03		Q_NH2
  -1.50e+00	-1.50e+00	-1.50e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.49	  -0.49	  -0.49		Q_H
  -1.50	  -1.50	  -1.50		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
2.28e-01	2.28e-01	2.28e-01	2.28e-01	2.28e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.90e-02	1.90e-02	1.90e-02	1.90e-02	1.90e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.23	   0.23	   0.23	   0.23	   0.23		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02	   0.02	   0.02		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.28e-01	 2.28e-01	 2.28e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.90e-02	 1.90e-02	 1.90e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.23	   0.23	   0.23		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.48e+00	1.48e+00	1.48e+00	1.48e+00	1.48e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.48	   1.48	   1.48	   1.48	   1.48		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.48e+00	 1.48e+00	 1.48e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.48	   1.48	   1.48		E1

    
Progress : [=============================================================================>>                     ]
Ratio    :   311/  401; Percent :  77.55%; Used Time :      00:08:30; Left Time :      00:02:30

D:\CATKINAS\Examples/result_curve/par1/data195.mat

Run the sample 196 now @ E1/eV: -0.05 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.225    0.920   -0.695    1.302    0.920    0.382    2.49e+03   1.82e+06   1.37e-03    TST     TST
(2):N2+2#<->2N#         1.462    1.562   -0.100    2.966    1.562    1.404    8.59e-10   2.82e+01   3.05e-11    TST     TST
(3):N#+H#<->NH#+#       1.405    1.578   -0.172    1.405    1.578   -0.172    4.21e+02   2.15e+01   1.96e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.476    1.904   -0.427    1.476    1.904   -0.427    1.24e+02   7.78e-02   1.59e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.826    0.613    1.212    1.826    2.189   -0.363    2.98e-01   5.65e-04   5.27e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.158. Time's up, return with the residue |dy/dt| ~= 10^-0202, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.497
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
Q_H      =   2.4173905102e-01
Q_N      =   1.3935483999e-06
Q_NH     =   8.7480808988e-06
Q_NH2    =   4.4597405153e-03
Q_v      =   7.5379106683e-01
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0625436116642544e+05     1.0625436116638900e+05     3.6441641784726227e-08     9.9999999999965705e-01    (1):H2+2#<->2H#         1.302    0.382    2.875   2.49e+03   1.82e+06   1.37e-03 
2    :    1.2201918341210940e-08     5.4704412968864376e-11     1.2147213928242075e-08     4.4832633229567589e-03    (2):N2+2#<->2N#         2.966    1.404    2.875   8.59e-10   2.82e+01   3.05e-11 
3    :    1.4184731264176554e-04     1.4182301821390907e-04     2.4294427856484150e-08     9.9982872831776626e-01    (3):N#+H#<->NH#+#       1.405   -0.172    2.875   4.21e+02   2.15e+01   1.96e+01 
4    :    2.6166153172249964e-04     2.6163723729464314e-04     2.4294427856484150e-08     9.9990715323075363e-01    (4):NH#+H#<->NH2#+#     1.476   -0.427    2.875   1.24e+02   7.78e-02   1.59e+03 
5    :    3.2092389526289499e-04     3.2089960083503855e-04     2.4294427856484150e-08     9.9992429847632069e-01    (5):NH2#+H#<->NH3+2#    1.826   -0.363    2.875   2.98e-01   5.65e-04   5.27e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.6441641784726227e-08	   -1.2147213928242075e-08	    2.4294427856484150e-08	
Eapp : 	                     2.875	                     2.875	                     2.875	

Elapsed time: 00:00:04.924. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-7.67e-14	-7.67e-14	-7.67e-14	-7.67e-14	-7.67e-14	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. 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-06	1.54e-06	1.54e-06	1.54e-06	1.54e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
8.38e-07	8.38e-07	8.38e-07	8.38e-07	8.38e-07	
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
1.36e-06	1.36e-06	1.36e-06	1.36e-06	1.36e-06	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.67e-14	-7.67e-14	-7.67e-14		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.54e-06	 1.54e-06	 1.54e-06		(3):N#+H#<->NH#+#   
   8.38e-07	 8.38e-07	 8.38e-07		(4):NH#+H#<->NH2#+# 
   1.36e-06	 1.36e-06	 1.36e-06		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.83e-01	-4.83e-01	-4.83e-01	-4.83e-01	-4.83e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.79e-06	-2.79e-06	-2.79e-06	-2.79e-06	-2.79e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.75e-05	-1.75e-05	-1.75e-05	-1.75e-05	-1.75e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-8.92e-03	-8.92e-03	-8.92e-03	-8.92e-03	-8.92e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.51e+00	-1.51e+00	-1.51e+00	-1.51e+00	-1.51e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.48	  -0.48	  -0.48	  -0.48	  -0.48		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 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.51	  -1.51	  -1.51	  -1.51	  -1.51		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.83e-01	-4.83e-01	-4.83e-01		Q_H  
  -2.79e-06	-2.79e-06	-2.79e-06		Q_N  
  -1.75e-05	-1.75e-05	-1.75e-05		Q_NH 
  -8.92e-03	-8.92e-03	-8.92e-03		Q_NH2
  -1.51e+00	-1.51e+00	-1.51e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.48	  -0.48	  -0.48		Q_H
  -1.51	  -1.51	  -1.51		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
2.24e-01	2.24e-01	2.24e-01	2.24e-01	2.24e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.051. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.22	   0.22	   0.22	   0.22	   0.22		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02	   0.02	   0.02		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.24e-01	 2.24e-01	 2.24e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.79e-02	 1.79e-02	 1.79e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.22	   0.22	   0.22		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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	
   1.48	   1.48	   1.48	   1.48	   1.48		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.48e+00	 1.48e+00	 1.48e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.48	   1.48	   1.48		E1

    
Progress : [================================>>                                                                  ]
Ratio    :   132/  401; Percent :  32.91%; Used Time :      00:03:56; Left Time :      00:08:10

D:\CATKINAS\Examples/result_curve/par1/data196.mat

Run the sample 197 now @ E1/eV: -0.04 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.226    0.918   -0.692    1.304    0.918    0.385    2.42e+03   1.86e+06   1.30e-03    TST     TST
(2):N2+2#<->2N#         1.478    1.558   -0.080    2.982    1.558    1.424    6.56e-10   3.04e+01   2.16e-11    TST     TST
(3):N#+H#<->NH#+#       1.405    1.579   -0.174    1.405    1.579   -0.174    4.24e+02   2.11e+01   2.01e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.474    1.906   -0.432    1.474    1.906   -0.432    1.28e+02   7.45e-02   1.72e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.823    0.619    1.204    1.823    2.195   -0.372    3.12e-01   5.10e-04   6.10e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.178. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^14773. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.551
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
Q_H      =   2.3715118318e-01
Q_N      =   1.1806836104e-06
Q_NH     =   7.4119043861e-06
Q_NH2    =   3.9792034631e-03
Q_v      =   7.5886102077e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0472198957134323e+05     1.0472198957131500e+05     2.8222774746497784e-08     9.9999999999973055e-01    (1):H2+2#<->2H#         1.304    0.385    2.892   2.42e+03   1.86e+06   1.30e-03 
2    :    9.4499553710397211e-09     4.2363788873792187e-11     9.4075915821659275e-09     4.4829617929858182e-03    (2):N2+2#<->2N#         2.982    1.424    2.892   6.56e-10   3.04e+01   2.16e-11 
3    :    1.1869477313870189e-04     1.1867595795553757e-04     1.8815183164331855e-08     9.9984148263089612e-01    (3):N#+H#<->NH#+#       1.405   -0.174    2.892   4.24e+02   2.11e+01   2.01e+01 
4    :    2.2486696668660747e-04     2.2484815150344313e-04     1.8815183164331855e-08     9.9991632749157611e-01    (4):NH#+H#<->NH2#+#     1.474   -0.432    2.892   1.28e+02   7.45e-02   1.72e+03 
5    :    2.9396751225016938e-04     2.9394869706700507e-04     1.8815183164331855e-08     9.9993599570571490e-01    (5):NH2#+H#<->NH3+2#    1.823   -0.372    2.892   3.12e-01   5.10e-04   6.10e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.8222774746497784e-08	   -9.4075915821659275e-09	    1.8815183164331855e-08	
Eapp : 	                     2.892	                     2.892	                     2.892	

Elapsed time: 00:00:05.103. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-5.92e-14	-5.92e-14	-5.92e-14	-5.92e-14	-5.92e-14	
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: 00:00:00.051. 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-06	1.43e-06	1.43e-06	1.43e-06	1.43e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
7.55e-07	7.55e-07	7.55e-07	7.55e-07	7.55e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.09e-06	1.09e-06	1.09e-06	1.09e-06	1.09e-06	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.92e-14	-5.92e-14	-5.92e-14		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.43e-06	 1.43e-06	 1.43e-06		(3):N#+H#<->NH#+#   
   7.55e-07	 7.55e-07	 7.55e-07		(4):NH#+H#<->NH2#+# 
   1.09e-06	 1.09e-06	 1.09e-06		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.74e-01	-4.74e-01	-4.74e-01	-4.74e-01	-4.74e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.36e-06	-2.36e-06	-2.36e-06	-2.36e-06	-2.36e-06	
Calculate the degree of rate control of intermediate of species (Q_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
-1.48e-05	-1.48e-05	-1.48e-05	-1.48e-05	-1.48e-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
-7.96e-03	-7.96e-03	-7.96e-03	-7.96e-03	-7.96e-03	
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
-1.52e+00	-1.52e+00	-1.52e+00	-1.52e+00	-1.52e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.47	  -0.47	  -0.47	  -0.47	  -0.47		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 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.52	  -1.52	  -1.52	  -1.52	  -1.52		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.74e-01	-4.74e-01	-4.74e-01		Q_H  
  -2.36e-06	-2.36e-06	-2.36e-06		Q_N  
  -1.48e-05	-1.48e-05	-1.48e-05		Q_NH 
  -7.96e-03	-7.96e-03	-7.96e-03		Q_NH2
  -1.52e+00	-1.52e+00	-1.52e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.47	  -0.47	  -0.47		Q_H
  -1.52	  -1.52	  -1.52		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
2.20e-01	2.20e-01	2.20e-01	2.20e-01	2.20e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
1.70e-02	1.70e-02	1.70e-02	1.70e-02	1.70e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.22	   0.22	   0.22	   0.22	   0.22		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02	   0.02	   0.02		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.20e-01	 2.20e-01	 2.20e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.70e-02	 1.70e-02	 1.70e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.22	   0.22	   0.22		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.48e+00	1.48e+00	1.48e+00	1.48e+00	1.48e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.48	   1.48	   1.48	   1.48	   1.48		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.48e+00	 1.48e+00	 1.48e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.48	   1.48	   1.48		E1

    
Progress : [=====================================>>                                                             ]
Ratio    :   151/  401; Percent :  37.65%; Used Time :      00:04:26; Left Time :      00:07:29

D:\CATKINAS\Examples/result_curve/par1/data197.mat

Run the sample 198 now @ E1/eV: -0.03 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.228    0.917   -0.689    1.305    0.917    0.388    2.36e+03   1.91e+06   1.24e-03    TST     TST
(2):N2+2#<->2N#         1.493    1.553   -0.060    2.997    1.553    1.444    5.02e-10   3.28e+01   1.53e-11    TST     TST
(3):N#+H#<->NH#+#       1.404    1.580   -0.175    1.404    1.580   -0.175    4.27e+02   2.07e+01   2.06e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.472    1.909   -0.437    1.472    1.909   -0.437    1.32e+02   7.12e-02   1.86e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.821    0.625    1.196    1.821    2.201   -0.380    3.26e-01   4.61e-04   7.07e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.135. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.446
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
Q_H      =   2.3261010033e-01
Q_N      =   1.0001644028e-06
Q_NH     =   6.2787442675e-06
Q_NH2    =   3.5498358925e-03
Q_v      =   7.6383278487e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0317597573762012e+05     1.0317597573759826e+05     2.1849980313626063e-08     9.9999999999978828e-01    (1):H2+2#<->2H#         1.305    0.388    2.909   2.36e+03   1.91e+06   1.24e-03 
2    :    7.3161227041822907e-09     3.2795932973602926e-11     7.2833267712086881e-09     4.4826931285412968e-03    (2):N2+2#<->2N#         2.997    1.444    2.909   5.02e-10   3.28e+01   1.53e-11 
3    :    9.9287196542867593e-05     9.9272629889325182e-05     1.4566653542417376e-08     9.9985328769418791e-01    (3):N#+H#<->NH#+#       1.404   -0.175    2.909   4.27e+02   2.07e+01   2.06e+01 
4    :    1.9318001813142951e-04     1.9316545147788708e-04     1.4566653542417376e-08     9.9992459544375600e-01    (4):NH#+H#<->NH2#+#     1.472   -0.437    2.909   1.32e+02   7.12e-02   1.86e+03 
5    :    2.6918260047550550e-04     2.6916803382196305e-04     1.4566653542417376e-08     9.9994588560509967e-01    (5):NH2#+H#<->NH3+2#    1.821   -0.380    2.909   3.26e-01   4.61e-04   7.07e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.1849980313626063e-08	   -7.2833267712086881e-09	    1.4566653542417376e-08	
Eapp : 	                     2.909	                     2.909	                     2.909	

Elapsed time: 00:00:02.877. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-4.56e-14	-4.56e-14	-4.56e-14	-4.56e-14	-4.56e-14	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.049. 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-06	1.32e-06	1.32e-06	1.32e-06	1.32e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
6.80e-07	6.80e-07	6.80e-07	6.80e-07	6.80e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
8.72e-07	8.72e-07	8.72e-07	8.72e-07	8.72e-07	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.56e-14	-4.56e-14	-4.56e-14		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.32e-06	 1.32e-06	 1.32e-06		(3):N#+H#<->NH#+#   
   6.80e-07	 6.80e-07	 6.80e-07		(4):NH#+H#<->NH2#+# 
   8.72e-07	 8.72e-07	 8.72e-07		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.65e-01	-4.65e-01	-4.65e-01	-4.65e-01	-4.65e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.00e-06	-2.00e-06	-2.00e-06	-2.00e-06	-2.00e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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 intermediate of species (Q_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
-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_v)
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
-1.53e+00	-1.53e+00	-1.53e+00	-1.53e+00	-1.53e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.47	  -0.47	  -0.47	  -0.47	  -0.47		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 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.53	  -1.53	  -1.53	  -1.53	  -1.53		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.65e-01	-4.65e-01	-4.65e-01		Q_H  
  -2.00e-06	-2.00e-06	-2.00e-06		Q_N  
  -1.26e-05	-1.26e-05	-1.26e-05		Q_NH 
  -7.10e-03	-7.10e-03	-7.10e-03		Q_NH2
  -1.53e+00	-1.53e+00	-1.53e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.47	  -0.47	  -0.47		Q_H
  -1.53	  -1.53	  -1.53		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
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_N2)
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
-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: 00:00:00.050. 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-02	1.61e-02	1.61e-02	1.61e-02	1.61e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.22	   0.22	   0.22	   0.22	   0.22		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02	   0.02	   0.02		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.16e-01	 2.16e-01	 2.16e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.61e-02	 1.61e-02	 1.61e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.22	   0.22	   0.22		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.49e+00	1.49e+00	1.49e+00	1.49e+00	1.49e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.49	   1.49	   1.49	   1.49	   1.49		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.49e+00	 1.49e+00	 1.49e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.49	   1.49	   1.49		E1

    
Progress : [==============>>                                                                                    ]
Ratio    :    58/  401; Percent :  14.46%; Used Time :      00:02:05; Left Time :      00:12:35

D:\CATKINAS\Examples/result_curve/par1/data198.mat

Run the sample 199 now @ E1/eV: -0.02 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.230    0.916   -0.686    1.307    0.916    0.391    2.29e+03   1.95e+06   1.17e-03    TST     TST
(2):N2+2#<->2N#         1.509    1.549   -0.040    3.013    1.549    1.464    3.83e-10   3.54e+01   1.08e-11    TST     TST
(3):N#+H#<->NH#+#       1.404    1.581   -0.177    1.404    1.581   -0.177    4.30e+02   2.03e+01   2.12e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.470    1.911   -0.441    1.470    1.911   -0.441    1.37e+02   6.82e-02   2.01e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.818    0.631    1.187    1.818    2.207   -0.389    3.41e-01   4.17e-04   8.18e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.120. Time's up, return with the residue |dy/dt| ~= 10^-0192, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.455
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
Q_H      =   2.2811809017e-01
Q_N      =   8.4710752144e-07
Q_NH     =   5.3179553306e-06
Q_NH2    =   3.1662773619e-03
Q_v      =   7.6870946740e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0161903250962884e+05     1.0161903250961193e+05     1.6910566197937801e-08     9.9999999999983358e-01    (1):H2+2#<->2H#         1.307    0.391    2.925   2.29e+03   1.95e+06   1.17e-03 
2    :    5.6622361087224885e-09     2.5380709409887500e-11     5.6368553993126010e-09     4.4824533845894115e-03    (2):N2+2#<->2N#         3.013    1.464    2.925   3.83e-10   3.54e+01   1.08e-11 
3    :    8.3025609581927753e-05     8.3014335871129129e-05     1.1273710798625202e-08     9.9986421405569448e-01    (3):N#+H#<->NH#+#       1.404   -0.177    2.925   4.30e+02   2.03e+01   2.12e+01 
4    :    1.6590349413842694e-04     1.6589222042762833e-04     1.1273710798625202e-08     9.9993204657408108e-01    (4):NH#+H#<->NH2#+#     1.470   -0.441    2.925   1.37e+02   6.82e-02   2.01e+03 
5    :    2.4640587950301620e-04     2.4639460579221759e-04     1.1273710798625202e-08     9.9995424739530825e-01    (5):NH2#+H#<->NH3+2#    1.818   -0.389    2.925   3.41e-01   4.17e-04   8.18e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6910566197937801e-08	   -5.6368553993126010e-09	    1.1273710798625202e-08	
Eapp : 	                     2.925	                     2.925	                     2.925	

Elapsed time: 00:00:04.992. Try numeric 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
-3.52e-14	-3.52e-14	-3.52e-14	-3.52e-14	-3.52e-14	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.061. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.22e-06	1.22e-06	1.22e-06	1.22e-06	1.22e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
6.13e-07	6.13e-07	6.13e-07	6.13e-07	6.13e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
7.02e-07	7.02e-07	7.02e-07	7.02e-07	7.02e-07	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.52e-14	-3.52e-14	-3.52e-14		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.22e-06	 1.22e-06	 1.22e-06		(3):N#+H#<->NH#+#   
   6.13e-07	 6.13e-07	 6.13e-07		(4):NH#+H#<->NH2#+# 
   7.02e-07	 7.02e-07	 7.02e-07		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.56e-01	-4.56e-01	-4.56e-01	-4.56e-01	-4.56e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.69e-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: 00:00:00.061. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.06e-05	-1.06e-05	-1.06e-05	-1.06e-05	-1.06e-05	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-03	-6.33e-03	-6.33e-03	-6.33e-03	-6.33e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.54e+00	-1.54e+00	-1.54e+00	-1.54e+00	-1.54e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.46	  -0.46	  -0.46	  -0.46	  -0.46		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 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.54	  -1.54	  -1.54	  -1.54	  -1.54		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.56e-01	-4.56e-01	-4.56e-01		Q_H  
  -1.69e-06	-1.69e-06	-1.69e-06		Q_N  
  -1.06e-05	-1.06e-05	-1.06e-05		Q_NH 
  -6.33e-03	-6.33e-03	-6.33e-03		Q_NH2
  -1.54e+00	-1.54e+00	-1.54e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.46	  -0.46	  -0.46		Q_H
  -1.54	  -1.54	  -1.54		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
2.11e-01	2.11e-01	2.11e-01	2.11e-01	2.11e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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
1.53e-02	1.53e-02	1.53e-02	1.53e-02	1.53e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.21	   0.21	   0.21	   0.21	   0.21		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02	   0.02	   0.02		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.11e-01	 2.11e-01	 2.11e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.53e-02	 1.53e-02	 1.53e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.21	   0.21	   0.21		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.02	   0.02	   0.02		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.49e+00	1.49e+00	1.49e+00	1.49e+00	1.49e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.49	   1.49	   1.49	   1.49	   1.49		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.49e+00	 1.49e+00	 1.49e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.49	   1.49	   1.49		E1

    
Progress : [==================>>                                                                                ]
Ratio    :    74/  401; Percent :  18.45%; Used Time :      00:02:28; Left Time :      00:11:09

D:\CATKINAS\Examples/result_curve/par1/data199.mat

Run the sample 200 now @ E1/eV: -0.01 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.231    0.914   -0.683    1.308    0.914    0.394    2.23e+03   2.00e+06   1.11e-03    TST     TST
(2):N2+2#<->2N#         1.524    1.544   -0.020    3.029    1.544    1.484    2.93e-10   3.82e+01   7.68e-12    TST     TST
(3):N#+H#<->NH#+#       1.404    1.582   -0.178    1.404    1.582   -0.178    4.33e+02   1.99e+01   2.17e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.468    1.914   -0.446    1.468    1.914   -0.446    1.41e+02   6.52e-02   2.17e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.815    0.637    1.179    1.815    2.213   -0.397    3.57e-01   3.77e-04   9.47e+02    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.813. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.112
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
Q_H      =   2.2367715036e-01
Q_N      =   7.1736081878e-07
Q_NH     =   4.5034795216e-06
Q_NH2    =   2.8237154655e-03
Q_v      =   7.7349391334e-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    :    1.0005366430150780e+05     1.0005366430149470e+05     1.3083583435233069e-08     9.9999999999986922e-01    (1):H2+2#<->2H#         1.308    0.394    2.942   2.23e+03   2.00e+06   1.11e-03 
2    :    4.3808304078889408e-09     1.9635929477917559e-11     4.3611944784110229e-09     4.4822391304072040e-03    (2):N2+2#<->2N#         3.029    1.484    2.942   2.93e-10   3.82e+01   7.68e-12 
3    :    6.9405454673562286e-05     6.9396732284605469e-05     8.7223889568220457e-09     9.9987432703959878e-01    (3):N#+H#<->NH#+#       1.404   -0.178    2.942   4.33e+02   1.99e+01   2.17e+01 
4    :    1.4243319489550088e-04     1.4242447250654405e-04     8.7223889568220457e-09     9.9993876154387173e-01    (4):NH#+H#<->NH2#+#     1.468   -0.446    2.942   1.41e+02   6.52e-02   2.17e+03 
5    :    2.2548475323345412e-04     2.2547603084449732e-04     8.7223889568220457e-09     9.9996131716742820e-01    (5):NH2#+H#<->NH3+2#    1.815   -0.397    2.942   3.57e-01   3.77e-04   9.47e+02 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3083583435233069e-08	   -4.3611944784110229e-09	    8.7223889568220457e-09	
Eapp : 	                     2.942	                     2.942	                     2.942	

Elapsed time: 00:00:02.557. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-14	-2.71e-14	-2.71e-14	-2.71e-14	-2.71e-14	
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
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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.13e-06	1.13e-06	1.13e-06	1.13e-06	1.13e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
5.52e-07	5.52e-07	5.52e-07	5.52e-07	5.52e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
5.67e-07	5.67e-07	5.67e-07	5.67e-07	5.67e-07	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.71e-14	-2.71e-14	-2.71e-14		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.13e-06	 1.13e-06	 1.13e-06		(3):N#+H#<->NH#+#   
   5.52e-07	 5.52e-07	 5.52e-07		(4):NH#+H#<->NH2#+# 
   5.67e-07	 5.67e-07	 5.67e-07		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.47e-01	-4.47e-01	-4.47e-01	-4.47e-01	-4.47e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.43e-06	-1.43e-06	-1.43e-06	-1.43e-06	-1.43e-06	
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
-9.01e-06	-9.01e-06	-9.01e-06	-9.01e-06	-9.01e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-5.65e-03	-5.65e-03	-5.65e-03	-5.65e-03	-5.65e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.55e+00	-1.55e+00	-1.55e+00	-1.55e+00	-1.55e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.45	  -0.45	  -0.45	  -0.45	  -0.45		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 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.55	  -1.55	  -1.55	  -1.55	  -1.55		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.47e-01	-4.47e-01	-4.47e-01		Q_H  
  -1.43e-06	-1.43e-06	-1.43e-06		Q_N  
  -9.01e-06	-9.01e-06	-9.01e-06		Q_NH 
  -5.65e-03	-5.65e-03	-5.65e-03		Q_NH2
  -1.55e+00	-1.55e+00	-1.55e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.45	  -0.45	  -0.45		Q_H
  -1.55	  -1.55	  -1.55		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
2.07e-01	2.07e-01	2.07e-01	2.07e-01	2.07e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.051. 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-02	1.47e-02	1.47e-02	1.47e-02	1.47e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.21	   0.21	   0.21	   0.21	   0.21		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.07e-01	 2.07e-01	 2.07e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.47e-02	 1.47e-02	 1.47e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.21	   0.21	   0.21		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.49e+00	1.49e+00	1.49e+00	1.49e+00	1.49e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.49	   1.49	   1.49	   1.49	   1.49		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.49e+00	 1.49e+00	 1.49e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.49	   1.49	   1.49		E1

    
Progress : [=============================================================================================>>     ]
Ratio    :   373/  401; Percent :  93.01%; Used Time :      00:10:03; Left Time :      00:00:46

D:\CATKINAS\Examples/result_curve/par1/data200.mat

Run the sample 201 now @ E1/eV: 0 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.233    0.913   -0.680    1.310    0.913    0.397    2.17e+03   2.05e+06   1.06e-03    TST     TST
(2):N2+2#<->2N#         1.540    1.540    0.000    3.044    1.540    1.504    2.24e-10   4.12e+01   5.44e-12    TST     TST
(3):N#+H#<->NH#+#       1.403    1.583   -0.180    1.403    1.583   -0.180    4.35e+02   1.95e+01   2.23e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.466    1.917   -0.450    1.466    1.917   -0.450    1.46e+02   6.24e-02   2.34e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.813    0.643    1.170    1.813    2.219   -0.406    3.74e-01   3.41e-04   1.10e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.973. Damped up, return with the residue |dy/dt| ~= 10^-0002, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.316
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
Q_H      =   2.1928901721e-01
Q_N      =   6.0739501393e-07
Q_NH     =   3.8131670170e-06
Q_NH2    =   2.5178320027e-03
Q_v      =   7.7818873022e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.8482184389940841e+04     9.8482184389930728e+04     1.0119568381745827e-08     9.9999999999989719e-01    (1):H2+2#<->2H#         1.310    0.397    2.959   2.17e+03   2.05e+06   1.06e-03 
2    :    3.3883763238005789e-09     1.5186863218637006e-11     3.3731894605819419e-09     4.4820473782565652e-03    (2):N2+2#<->2N#         3.044    1.504    2.959   2.24e-10   4.12e+01   5.44e-12 
3    :    5.8001998205986655e-05     5.7995251827065490e-05     6.7463789211638838e-09     9.9988368712923981e-01    (3):N#+H#<->NH#+#       1.403   -0.180    2.959   4.35e+02   1.95e+01   2.23e+01 
4    :    1.2224592560398478e-04     1.2223917922506362e-04     6.7463789211638838e-09     9.9994481305705829e-01    (4):NH#+H#<->NH2#+#     1.466   -0.450    2.959   1.46e+02   6.24e-02   2.34e+03 
5    :    2.0627685535088225e-04     2.0627010897196108e-04     6.7463789211638838e-09     9.9996729454252298e-01    (5):NH2#+H#<->NH3+2#    1.813   -0.406    2.959   3.74e-01   3.41e-04   1.10e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0119568381745827e-08	   -3.3731894605819419e-09	    6.7463789211638838e-09	
Eapp : 	                     2.959	                     2.959	                     2.959	

Elapsed time: 00:00:02.790. Try numeric 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
-2.09e-14	-2.09e-14	-2.09e-14	-2.09e-14	-2.09e-14	
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: 00:00:00.051. 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-06	1.05e-06	1.05e-06	1.05e-06	1.05e-06	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.97e-07	4.97e-07	4.97e-07	4.97e-07	4.97e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.59e-07	4.59e-07	4.59e-07	4.59e-07	4.59e-07	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.09e-14	-2.09e-14	-2.09e-14		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.05e-06	 1.05e-06	 1.05e-06		(3):N#+H#<->NH#+#   
   4.97e-07	 4.97e-07	 4.97e-07		(4):NH#+H#<->NH2#+# 
   4.59e-07	 4.59e-07	 4.59e-07		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.39e-01	-4.39e-01	-4.39e-01	-4.39e-01	-4.39e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.21e-06	-1.21e-06	-1.21e-06	-1.21e-06	-1.21e-06	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-7.63e-06	-7.63e-06	-7.63e-06	-7.63e-06	-7.63e-06	
Calculate the degree of rate control of intermediate of species (Q_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
-5.04e-03	-5.04e-03	-5.04e-03	-5.04e-03	-5.04e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.56e+00	-1.56e+00	-1.56e+00	-1.56e+00	-1.56e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.44	  -0.44	  -0.44	  -0.44	  -0.44		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 
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		Q_NH2
  -1.56	  -1.56	  -1.56	  -1.56	  -1.56		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.39e-01	-4.39e-01	-4.39e-01		Q_H  
  -1.21e-06	-1.21e-06	-1.21e-06		Q_N  
  -7.63e-06	-7.63e-06	-7.63e-06		Q_NH 
  -5.04e-03	-5.04e-03	-5.04e-03		Q_NH2
  -1.56e+00	-1.56e+00	-1.56e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.44	  -0.44	  -0.44		Q_H
  -1.56	  -1.56	  -1.56		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
2.03e-01	2.03e-01	2.03e-01	2.03e-01	2.03e-01	
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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.40e-02	1.40e-02	1.40e-02	1.40e-02	1.40e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.20	   0.20	   0.20	   0.20	   0.20		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.03e-01	 2.03e-01	 2.03e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.40e-02	 1.40e-02	 1.40e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.20	   0.20	   0.20		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.49e+00	1.49e+00	1.49e+00	1.49e+00	1.49e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.49	   1.49	   1.49	   1.49	   1.49		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.49e+00	 1.49e+00	 1.49e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.49	   1.49	   1.49		E1

    
Progress : [================================================================>>                                  ]
Ratio    :   260/  401; Percent :  64.83%; Used Time :      00:07:13; Left Time :      00:03:59

D:\CATKINAS\Examples/result_curve/par1/data201.mat

Run the sample 202 now @ E1/eV: 0.01 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.234    0.911   -0.677    1.312    0.911    0.400    2.11e+03   2.10e+06   1.01e-03    TST     TST
(2):N2+2#<->2N#         1.556    1.536    0.020    3.060    1.536    1.524    1.71e-10   4.44e+01   3.85e-12    TST     TST
(3):N#+H#<->NH#+#       1.403    1.584   -0.181    1.403    1.584   -0.181    4.38e+02   1.92e+01   2.29e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.465    1.919   -0.455    1.465    1.919   -0.455    1.51e+02   5.97e-02   2.53e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.810    0.649    1.162    1.810    2.225   -0.414    3.91e-01   3.08e-04   1.27e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.158. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.487
Elapsed time: 00:00:00.101. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1000. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.1495519154e-01
Q_N      =   5.1421122577e-07
Q_NH     =   3.2281961976e-06
Q_NH2    =   2.2447540546e-03
Q_v      =   7.8279631199e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.6906730659139779e+04     9.6906730659131950e+04     7.8247209186882659e-09     9.9999999999991929e-01    (1):H2+2#<->2H#         1.312    0.400    2.976   2.11e+03   2.10e+06   1.01e-03 
2    :    2.6199827427532133e-09     1.1742436523791277e-11     2.6082403062294221e-09     4.4818755223752799e-03    (2):N2+2#<->2N#         3.060    1.524    2.976   1.71e-10   4.44e+01   3.85e-12 
3    :    4.8457930845908038e-05     4.8452714365295579e-05     5.2164806124588442e-09     9.9989235032281820e-01    (3):N#+H#<->NH#+#       1.403   -0.181    2.976   4.38e+02   1.92e+01   2.29e+01 
4    :    1.0488897129684913e-04     1.0488375481623667e-04     5.2164806124588442e-09     9.9995026664340436e-01    (4):NH#+H#<->NH2#+#     1.465   -0.455    2.976   1.51e+02   5.97e-02   2.53e+03 
5    :    1.8864956965088106e-04     1.8864435317026860e-04     5.2164806124588442e-09     9.9997234830367165e-01    (5):NH2#+H#<->NH3+2#    1.810   -0.414    2.976   3.91e-01   3.08e-04   1.27e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.8247209186882659e-09	   -2.6082403062294221e-09	    5.2164806124588442e-09	
Eapp : 	                     2.976	                     2.976	                     2.976	

Elapsed time: 00:00:04.942. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.61e-14	-1.61e-14	-1.61e-14	-1.61e-14	-1.61e-14	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.052. 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-07	9.69e-07	9.69e-07	9.69e-07	9.69e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.48e-07	4.48e-07	4.48e-07	4.48e-07	4.48e-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
3.73e-07	3.73e-07	3.73e-07	3.73e-07	3.73e-07	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.61e-14	-1.61e-14	-1.61e-14		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   9.69e-07	 9.69e-07	 9.69e-07		(3):N#+H#<->NH#+#   
   4.48e-07	 4.48e-07	 4.48e-07		(4):NH#+H#<->NH2#+# 
   3.73e-07	 3.73e-07	 3.73e-07		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.30e-01	-4.30e-01	-4.30e-01	-4.30e-01	-4.30e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.03e-06	-1.03e-06	-1.03e-06	-1.03e-06	-1.03e-06	
Calculate the degree of rate control of intermediate of species (Q_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
-6.46e-06	-6.46e-06	-6.46e-06	-6.46e-06	-6.46e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.49e-03	-4.49e-03	-4.49e-03	-4.49e-03	-4.49e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.57e+00	-1.57e+00	-1.57e+00	-1.57e+00	-1.57e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.43	  -0.43	  -0.43	  -0.43	  -0.43		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
  -1.57	  -1.57	  -1.57	  -1.57	  -1.57		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.30e-01	-4.30e-01	-4.30e-01		Q_H  
  -1.03e-06	-1.03e-06	-1.03e-06		Q_N  
  -6.46e-06	-6.46e-06	-6.46e-06		Q_NH 
  -4.49e-03	-4.49e-03	-4.49e-03		Q_NH2
  -1.57e+00	-1.57e+00	-1.57e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.43	  -0.43	  -0.43		Q_H
  -1.57	  -1.57	  -1.57		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.99e-01	1.99e-01	1.99e-01	1.99e-01	1.99e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.052. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.20	   0.20	   0.20	   0.20	   0.20		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.99e-01	 1.99e-01	 1.99e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.35e-02	 1.35e-02	 1.35e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.20	   0.20	   0.20		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.49e+00	1.49e+00	1.49e+00	1.49e+00	1.49e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.49	   1.49	   1.49	   1.49	   1.49		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.49e+00	 1.49e+00	 1.49e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.49	   1.49	   1.49		E1

    
Progress : [=====>>                                                                                             ]
Ratio    :    24/  401; Percent :   5.98%; Used Time :      00:01:11; Left Time :      00:19:00

D:\CATKINAS\Examples/result_curve/par1/data202.mat

Run the sample 203 now @ E1/eV: 0.02 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.236    0.910   -0.674    1.313    0.910    0.403    2.05e+03   2.15e+06   9.55e-04    TST     TST
(2):N2+2#<->2N#         1.571    1.531    0.040    3.075    1.531    1.544    1.31e-10   4.79e+01   2.73e-12    TST     TST
(3):N#+H#<->NH#+#       1.402    1.585   -0.183    1.402    1.585   -0.183    4.41e+02   1.88e+01   2.35e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.463    1.922   -0.459    1.463    1.922   -0.459    1.56e+02   5.71e-02   2.74e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.807    0.654    1.153    1.807    2.230   -0.423    4.09e-01   2.78e-04   1.47e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.195. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.523
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
Q_H      =   2.1067696175e-01
Q_N      =   4.3526203543e-07
Q_NH     =   2.7325784520e-06
Q_NH2    =   2.0010095893e-03
Q_v      =   7.8731886082e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.5329279909138117e+04     9.5329279909132063e+04     6.0485575558833350e-09     9.9999999999993661e-01    (1):H2+2#<->2H#         1.313    0.403    2.992   2.05e+03   2.15e+06   9.55e-04 
2    :    2.0252625140817313e-09     9.0766621206198273e-12     2.0161858519611118e-09     4.4817212867514370e-03    (2):N2+2#<->2N#         3.075    1.544    2.992   1.31e-10   4.79e+01   2.73e-12 
3    :    4.0472844728386972e-05     4.0468812356683054e-05     4.0323717039222236e-09     9.9990036846357144e-01    (3):N#+H#<->NH#+#       1.402   -0.183    2.992   4.41e+02   1.88e+01   2.35e+01 
4    :    8.9970872786997901e-05     8.9966840415293983e-05     4.0323717039222236e-09     9.9995518136504613e-01    (4):NH#+H#<->NH2#+#     1.463   -0.459    2.992   1.56e+02   5.71e-02   2.74e+03 
5    :    1.7247953636881439e-04     1.7247550399711046e-04     4.0323717039222236e-09     9.9997662115872521e-01    (5):NH2#+H#<->NH3+2#    1.807   -0.423    2.992   4.09e-01   2.78e-04   1.47e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.0485575558833350e-09	   -2.0161858519611118e-09	    4.0323717039222236e-09	
Eapp : 	                     2.992	                     2.992	                     2.992	

Elapsed time: 00:00:04.960. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-14	-1.24e-14	-1.24e-14	-1.24e-14	-1.24e-14	
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: 00:00:00.052. 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-07	8.97e-07	8.97e-07	8.97e-07	8.97e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.04e-07	4.04e-07	4.04e-07	4.04e-07	4.04e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.04e-07	3.04e-07	3.04e-07	3.04e-07	3.04e-07	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.24e-14	-1.24e-14	-1.24e-14		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   8.97e-07	 8.97e-07	 8.97e-07		(3):N#+H#<->NH#+#   
   4.04e-07	 4.04e-07	 4.04e-07		(4):NH#+H#<->NH2#+# 
   3.04e-07	 3.04e-07	 3.04e-07		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.21e-01	-4.21e-01	-4.21e-01	-4.21e-01	-4.21e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-8.71e-07	-8.71e-07	-8.71e-07	-8.71e-07	-8.71e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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-06	-5.47e-06	-5.47e-06	-5.47e-06	-5.47e-06	
Calculate the degree of rate control of intermediate of species (Q_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
-4.00e-03	-4.00e-03	-4.00e-03	-4.00e-03	-4.00e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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+00	-1.57e+00	-1.57e+00	-1.57e+00	-1.57e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.42	  -0.42	  -0.42	  -0.42	  -0.42		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
  -1.57	  -1.57	  -1.57	  -1.57	  -1.57		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.21e-01	-4.21e-01	-4.21e-01		Q_H  
  -8.71e-07	-8.71e-07	-8.71e-07		Q_N  
  -5.47e-06	-5.47e-06	-5.47e-06		Q_NH 
  -4.00e-03	-4.00e-03	-4.00e-03		Q_NH2
  -1.57e+00	-1.57e+00	-1.57e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.42	  -0.42	  -0.42		Q_H
  -1.57	  -1.57	  -1.57		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.95e-01	1.95e-01	1.95e-01	1.95e-01	1.95e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.30e-02	1.30e-02	1.30e-02	1.30e-02	1.30e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.20	   0.20	   0.20	   0.20	   0.20		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.95e-01	 1.95e-01	 1.95e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.30e-02	 1.30e-02	 1.30e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.20	   0.20	   0.20		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.49e+00	1.49e+00	1.49e+00	1.49e+00	1.49e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.49	   1.49	   1.49	   1.49	   1.49		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.49e+00	 1.49e+00	 1.49e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.49	   1.49	   1.49		E1

    
Progress : [=======================================================================>>                           ]
Ratio    :   287/  401; Percent :  71.57%; Used Time :      00:07:52; Left Time :      00:03:11

D:\CATKINAS\Examples/result_curve/par1/data203.mat

Run the sample 204 now @ E1/eV: 0.03 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.238    0.909   -0.671    1.315    0.909    0.406    1.99e+03   2.20e+06   9.07e-04    TST     TST
(2):N2+2#<->2N#         1.587    1.527    0.060    3.091    1.527    1.564    9.99e-11   5.17e+01   1.93e-12    TST     TST
(3):N#+H#<->NH#+#       1.402    1.587   -0.185    1.402    1.587   -0.185    4.44e+02   1.85e+01   2.41e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.461    1.924   -0.464    1.461    1.924   -0.464    1.62e+02   5.46e-02   2.96e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.805    0.660    1.145    1.805    2.236   -0.431    4.28e-01   2.51e-04   1.70e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.111. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.443
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
Q_H      =   2.0645542451e-01
Q_N      =   3.6838414005e-07
Q_NH     =   2.3127356680e-06
Q_NH2    =   1.7834872356e-03
Q_v      =   7.9175840713e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.3751660838598487e+04     9.3751660838593816e+04     4.6742836033235104e-09     9.9999999999995015e-01    (1):H2+2#<->2H#         1.315    0.406    3.009   1.99e+03   2.20e+06   9.07e-04 
2    :    1.5651086984771770e-09     7.0141640360068853e-12     1.5580945344411702e-09     4.4815826803796706e-03    (2):N2+2#<->2N#         3.091    1.564    3.009   9.99e-11   5.17e+01   1.93e-12 
3    :    3.3794314397164480e-05     3.3791198208095602e-05     3.1161890688823404e-09     9.9990778954612725e-01    (3):N#+H#<->NH#+#       1.402   -0.185    3.009   4.44e+02   1.85e+01   2.41e+01 
4    :    7.7153356728820594e-05     7.7150240539751710e-05     3.1161890688823404e-09     9.9995961045376369e-01    (4):NH#+H#<->NH2#+#     1.461   -0.464    3.009   1.62e+02   5.46e-02   2.96e+03 
5    :    1.5765215343030171e-04     1.5764903724123282e-04     3.1161890688823404e-09     9.9998023376781686e-01    (5):NH2#+H#<->NH3+2#    1.805   -0.431    3.009   4.28e-01   2.51e-04   1.70e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.6742836033235104e-09	   -1.5580945344411702e-09	    3.1161890688823404e-09	
Eapp : 	                     3.009	                     3.009	                     3.009	

Elapsed time: 00:00:05.035. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-9.53e-15	-9.53e-15	-9.53e-15	-9.53e-15	-9.53e-15	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.30e-07	8.30e-07	8.30e-07	8.30e-07	8.30e-07	
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
3.64e-07	3.64e-07	3.64e-07	3.64e-07	3.64e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.49e-07	2.49e-07	2.49e-07	2.49e-07	2.49e-07	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.53e-15	-9.53e-15	-9.53e-15		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   8.30e-07	 8.30e-07	 8.30e-07		(3):N#+H#<->NH#+#   
   3.64e-07	 3.64e-07	 3.64e-07		(4):NH#+H#<->NH2#+# 
   2.49e-07	 2.49e-07	 2.49e-07		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.13e-01	-4.13e-01	-4.13e-01	-4.13e-01	-4.13e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-7.37e-07	-7.37e-07	-7.37e-07	-7.37e-07	-7.37e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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-06	-4.63e-06	-4.63e-06	-4.63e-06	-4.63e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.57e-03	-3.57e-03	-3.57e-03	-3.57e-03	-3.57e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.58e+00	-1.58e+00	-1.58e+00	-1.58e+00	-1.58e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.41	  -0.41	  -0.41	  -0.41	  -0.41		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
  -1.58	  -1.58	  -1.58	  -1.58	  -1.58		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.13e-01	-4.13e-01	-4.13e-01		Q_H  
  -7.37e-07	-7.37e-07	-7.37e-07		Q_N  
  -4.63e-06	-4.63e-06	-4.63e-06		Q_NH 
  -3.57e-03	-3.57e-03	-3.57e-03		Q_NH2
  -1.58e+00	-1.58e+00	-1.58e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.41	  -0.41	  -0.41		Q_H
  -1.58	  -1.58	  -1.58		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.91e-01	1.91e-01	1.91e-01	1.91e-01	1.91e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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: 00:00:00.049. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.19	   0.19	   0.19	   0.19	   0.19		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.91e-01	 1.91e-01	 1.91e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.26e-02	 1.26e-02	 1.26e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.19	   0.19	   0.19		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
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    :   200/  401; Percent :  49.87%; Used Time :      00:05:38; Left Time :      00:05:47

D:\CATKINAS\Examples/result_curve/par1/data204.mat

Run the sample 205 now @ E1/eV: 0.04 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.239    0.907   -0.668    1.317    0.907    0.409    1.94e+03   2.25e+06   8.61e-04    TST     TST
(2):N2+2#<->2N#         1.602    1.522    0.080    3.107    1.522    1.584    7.63e-11   5.58e+01   1.37e-12    TST     TST
(3):N#+H#<->NH#+#       1.402    1.588   -0.186    1.402    1.588   -0.186    4.47e+02   1.81e+01   2.47e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.459    1.927   -0.468    1.459    1.927   -0.468    1.67e+02   5.23e-02   3.20e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.802    0.666    1.136    1.802    2.242   -0.440    4.48e-01   2.27e-04   1.97e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.189. Time's up, return with the residue |dy/dt| ~= 10^-0203, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.497
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
Q_H      =   2.0229150342e-01
Q_N      =   3.1174092870e-07
Q_NH     =   1.9571399499e-06
Q_NH2    =   1.5893998791e-03
Q_v      =   7.9611682782e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.2175565811130888e+04     9.2175565811127279e+04     3.6112909411023301e-09     9.9999999999996081e-01    (1):H2+2#<->2H#         1.317    0.409    3.026   1.94e+03   2.25e+06   8.61e-04 
2    :    1.2091825477866445e-09     5.4189007525343799e-12     1.2037636470341101e-09     4.4814579588941632e-03    (2):N2+2#<->2N#         3.107    1.584    3.026   7.63e-11   5.58e+01   1.37e-12 
3    :    2.8210345579951112e-05     2.8207938052657045e-05     2.4075272940682202e-09     9.9991465800065282e-01    (3):N#+H#<->NH#+#       1.402   -0.186    3.026   4.47e+02   1.81e+01   2.47e+01 
4    :    6.6144286332205297e-05     6.6141878804911223e-05     2.4075272940682202e-09     9.9996360188570221e-01    (4):NH#+H#<->NH2#+#     1.459   -0.468    3.026   1.67e+02   5.23e-02   3.20e+03 
5    :    1.4406107970091347e-04     1.4405867217361941e-04     2.4075272940682202e-09     9.9998328814903326e-01    (5):NH2#+H#<->NH3+2#    1.802   -0.440    3.026   4.48e-01   2.27e-04   1.97e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.6112909411023301e-09	   -1.2037636470341101e-09	    2.4075272940682202e-09	
Eapp : 	                     3.026	                     3.026	                     3.026	

Elapsed time: 00:00:04.974. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-7.33e-15	-7.33e-15	-7.33e-15	-7.33e-15	-7.33e-15	
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: 00:00:00.048. 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-07	7.68e-07	7.68e-07	7.68e-07	7.68e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.28e-07	3.28e-07	3.28e-07	3.28e-07	3.28e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.04e-07	2.04e-07	2.04e-07	2.04e-07	2.04e-07	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.33e-15	-7.33e-15	-7.33e-15		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   7.68e-07	 7.68e-07	 7.68e-07		(3):N#+H#<->NH#+#   
   3.28e-07	 3.28e-07	 3.28e-07		(4):NH#+H#<->NH2#+# 
   2.04e-07	 2.04e-07	 2.04e-07		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.05e-01	-4.05e-01	-4.05e-01	-4.05e-01	-4.05e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-6.23e-07	-6.23e-07	-6.23e-07	-6.23e-07	-6.23e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.91e-06	-3.91e-06	-3.91e-06	-3.91e-06	-3.91e-06	
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
-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_v)
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
-1.59e+00	-1.59e+00	-1.59e+00	-1.59e+00	-1.59e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.40	  -0.40	  -0.40	  -0.40	  -0.40		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
  -1.59	  -1.59	  -1.59	  -1.59	  -1.59		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.05e-01	-4.05e-01	-4.05e-01		Q_H  
  -6.23e-07	-6.23e-07	-6.23e-07		Q_N  
  -3.91e-06	-3.91e-06	-3.91e-06		Q_NH 
  -3.18e-03	-3.18e-03	-3.18e-03		Q_NH2
  -1.59e+00	-1.59e+00	-1.59e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.40	  -0.40	  -0.40		Q_H
  -1.59	  -1.59	  -1.59		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.87e-01	1.87e-01	1.87e-01	1.87e-01	1.87e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.049. 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	
   0.19	   0.19	   0.19	   0.19	   0.19		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.87e-01	 1.87e-01	 1.87e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.22e-02	 1.22e-02	 1.22e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.19	   0.19	   0.19		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01		P_NH3

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
1.50e+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    :   153/  401; Percent :  38.15%; Used Time :      00:04:29; Left Time :      00:07:26

D:\CATKINAS\Examples/result_curve/par1/data205.mat

Run the sample 206 now @ E1/eV: 0.05 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.241    0.906   -0.665    1.318    0.906    0.412    1.89e+03   2.31e+06   8.17e-04    TST     TST
(2):N2+2#<->2N#         1.618    1.518    0.100    3.122    1.518    1.604    5.83e-11   6.02e+01   9.69e-13    TST     TST
(3):N#+H#<->NH#+#       1.401    1.589   -0.188    1.401    1.589   -0.188    4.50e+02   1.78e+01   2.54e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.457    1.929   -0.472    1.457    1.929   -0.472    1.73e+02   5.00e-02   3.45e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.800    0.672    1.127    1.800    2.248   -0.448    4.69e-01   2.05e-04   2.28e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.115. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.426
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
Q_H      =   1.9818596557e-01
Q_N      =   2.6377354424e-07
Q_NH     =   1.6560065607e-06
Q_NH2    =   1.4162517575e-03
Q_v      =   8.0039586290e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.0602561510255007e+04     9.0602561510252213e+04     2.7893159785433353e-09     9.9999999999996925e-01    (1):H2+2#<->2H#         1.318    0.412    3.043   1.89e+03   2.31e+06   8.17e-04 
2    :    9.3395737862927824e-10     4.1853857814997908e-12     9.2977199284777839e-10     4.4813455916398121e-03    (2):N2+2#<->2N#         3.122    1.604    3.043   5.83e-11   6.02e+01   9.69e-13 
3    :    2.3542988638836069e-05     2.3541129094850373e-05     1.8595439856955568e-09     9.9992101495633279e-01    (3):N#+H#<->NH#+#       1.401   -0.188    3.043   4.50e+02   1.78e+01   2.54e+01 
4    :    5.6691512313196589e-05     5.6689652769210890e-05     1.8595439856955568e-09     9.9996719889962682e-01    (4):NH#+H#<->NH2#+#     1.457   -0.472    3.043   1.73e+02   5.00e-02   3.45e+03 
5    :    1.3160774577020324e-04     1.3160588622621754e-04     1.8595439856955568e-09     9.9998587055818933e-01    (5):NH2#+H#<->NH3+2#    1.800   -0.448    3.043   4.69e-01   2.05e-04   2.28e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7893159785433353e-09	   -9.2977199284777839e-10	    1.8595439856955568e-09	
Eapp : 	                     3.043	                     3.043	                     3.043	

Elapsed time: 00:00:04.812. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-5.64e-15	-5.64e-15	-5.64e-15	-5.64e-15	-5.64e-15	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.048. 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-07	7.11e-07	7.11e-07	7.11e-07	7.11e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
2.95e-07	2.95e-07	2.95e-07	2.95e-07	2.95e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.67e-07	1.67e-07	1.67e-07	1.67e-07	1.67e-07	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.64e-15	-5.64e-15	-5.64e-15		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   7.11e-07	 7.11e-07	 7.11e-07		(3):N#+H#<->NH#+#   
   2.95e-07	 2.95e-07	 2.95e-07		(4):NH#+H#<->NH2#+# 
   1.67e-07	 1.67e-07	 1.67e-07		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.96e-01	-3.96e-01	-3.96e-01	-3.96e-01	-3.96e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.28e-07	-5.28e-07	-5.28e-07	-5.28e-07	-5.28e-07	
Calculate the degree of rate control of intermediate of species (Q_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
-3.31e-06	-3.31e-06	-3.31e-06	-3.31e-06	-3.31e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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_v)
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
-1.60e+00	-1.60e+00	-1.60e+00	-1.60e+00	-1.60e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.40	  -0.40	  -0.40	  -0.40	  -0.40		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
  -1.60	  -1.60	  -1.60	  -1.60	  -1.60		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.96e-01	-3.96e-01	-3.96e-01		Q_H  
  -5.28e-07	-5.28e-07	-5.28e-07		Q_N  
  -3.31e-06	-3.31e-06	-3.31e-06		Q_NH 
  -2.83e-03	-2.83e-03	-2.83e-03		Q_NH2
  -1.60e+00	-1.60e+00	-1.60e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.40	  -0.40	  -0.40		Q_H
  -1.60	  -1.60	  -1.60		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.83e-01	1.83e-01	1.83e-01	1.83e-01	1.83e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.050. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.18	   0.18	   0.18	   0.18	   0.18		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.83e-01	 1.83e-01	 1.83e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.18e-02	 1.18e-02	 1.18e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.18	   0.18	   0.18		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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    :   332/  401; Percent :  82.79%; Used Time :      00:09:05; Left Time :      00:01:55

D:\CATKINAS\Examples/result_curve/par1/data206.mat

Run the sample 207 now @ E1/eV: 0.06 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.243    0.905   -0.662    1.320    0.905    0.415    1.83e+03   2.36e+06   7.76e-04    TST     TST
(2):N2+2#<->2N#         1.634    1.514    0.120    3.138    1.514    1.624    4.46e-11   6.49e+01   6.87e-13    TST     TST
(3):N#+H#<->NH#+#       1.401    1.590   -0.189    1.401    1.590   -0.189    4.53e+02   1.74e+01   2.60e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.455    1.932   -0.477    1.455    1.932   -0.477    1.79e+02   4.78e-02   3.73e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.797    0.678    1.119    1.797    2.254   -0.457    4.91e-01   1.86e-04   2.64e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.112. Time's up, return with the residue |dy/dt| ~= 10^-0193, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.459
Elapsed time: 00:00:00.176. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.9413943647e-01
Q_N      =   2.2315919755e-07
Q_NH     =   1.4010323543e-06
Q_NH2    =   1.2618087487e-03
Q_v      =   8.0459713059e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.9034098583125538e+04     8.9034098583123385e+04     2.1538932336728093e-09     9.9999999999997580e-01    (1):H2+2#<->2H#         1.320    0.415    3.059   1.83e+03   2.36e+06   7.76e-04 
2    :    7.2119626784066888e-10     3.2318566163990628e-12     7.1796441122426977e-10     4.4812442333840036e-03    (2):N2+2#<->2N#         3.138    1.624    3.059   4.46e-11   6.49e+01   6.87e-13 
3    :    1.9642942208979450e-05     1.9641506280157002e-05     1.4359288224485395e-09     9.9992689848561522e-01    (3):N#+H#<->NH#+#       1.401   -0.189    3.059   4.53e+02   1.74e+01   2.60e+01 
4    :    4.8577516001204810e-05     4.8576080072382356e-05     1.4359288224485395e-09     9.9997044046421779e-01    (4):NH#+H#<->NH2#+#     1.455   -0.477    3.059   1.79e+02   4.78e-02   3.73e+03 
5    :    1.2020087652350340e-04     1.2019944059468096e-04     1.4359288224485395e-09     9.9998805392386492e-01    (5):NH2#+H#<->NH3+2#    1.797   -0.457    3.059   4.91e-01   1.86e-04   2.64e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.1538932336728093e-09	   -7.1796441122426977e-10	    1.4359288224485395e-09	
Eapp : 	                     3.059	                     3.059	                     3.059	

Elapsed time: 00:00:05.137. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-4.34e-15	-4.34e-15	-4.34e-15	-4.34e-15	-4.34e-15	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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
6.58e-07	6.58e-07	6.58e-07	6.58e-07	6.58e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.66e-07	2.66e-07	2.66e-07	2.66e-07	2.66e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.38e-07	1.38e-07	1.38e-07	1.38e-07	1.38e-07	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.34e-15	-4.34e-15	-4.34e-15		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.58e-07	 6.58e-07	 6.58e-07		(3):N#+H#<->NH#+#   
   2.66e-07	 2.66e-07	 2.66e-07		(4):NH#+H#<->NH2#+# 
   1.38e-07	 1.38e-07	 1.38e-07		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.88e-01	-3.88e-01	-3.88e-01	-3.88e-01	-3.88e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.46e-07	-4.46e-07	-4.46e-07	-4.46e-07	-4.46e-07	
Calculate the degree of rate control of intermediate of species (Q_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
-2.80e-06	-2.80e-06	-2.80e-06	-2.80e-06	-2.80e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.52e-03	-2.52e-03	-2.52e-03	-2.52e-03	-2.52e-03	
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
-1.61e+00	-1.61e+00	-1.61e+00	-1.61e+00	-1.61e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.39	  -0.39	  -0.39	  -0.39	  -0.39		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
  -1.61	  -1.61	  -1.61	  -1.61	  -1.61		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.88e-01	-3.88e-01	-3.88e-01		Q_H  
  -4.46e-07	-4.46e-07	-4.46e-07		Q_N  
  -2.80e-06	-2.80e-06	-2.80e-06		Q_NH 
  -2.52e-03	-2.52e-03	-2.52e-03		Q_NH2
  -1.61e+00	-1.61e+00	-1.61e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.39	  -0.39	  -0.39		Q_H
  -1.61	  -1.61	  -1.61		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.79e-01	1.79e-01	1.79e-01	1.79e-01	1.79e-01	
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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.15e-02	1.15e-02	1.15e-02	1.15e-02	1.15e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.18	   0.18	   0.18	   0.18	   0.18		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.79e-01	 1.79e-01	 1.79e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.15e-02	 1.15e-02	 1.15e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.18	   0.18	   0.18		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.50e+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    :    10/  401; Percent :   2.49%; Used Time :      00:00:50; Left Time :      00:33:14

D:\CATKINAS\Examples/result_curve/par1/data207.mat

Run the sample 208 now @ E1/eV: 0.07 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.244    0.903   -0.659    1.321    0.903    0.418    1.78e+03   2.42e+06   7.37e-04    TST     TST
(2):N2+2#<->2N#         1.649    1.509    0.140    3.153    1.509    1.644    3.41e-11   7.00e+01   4.86e-13    TST     TST
(3):N#+H#<->NH#+#       1.400    1.591   -0.191    1.400    1.591   -0.191    4.56e+02   1.71e+01   2.67e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.453    1.934   -0.481    1.453    1.934   -0.481    1.85e+02   4.58e-02   4.03e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.794    0.684    1.111    1.794    2.260   -0.465    5.13e-01   1.68e-04   3.06e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.149. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.481
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
Q_H      =   1.9015241350e-01
Q_N      =   1.8877567546e-07
Q_NH     =   1.1851730613e-06
Q_NH2    =   1.1240715674e-03
Q_v      =   8.0872214099e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.7471520367375939e+04     8.7471520367374280e+04     1.6628192522111785e-09     9.9999999999998102e-01    (1):H2+2#<->2H#         1.321    0.418    3.076   1.78e+03   2.42e+06   7.37e-04 
2    :    5.5676804670615887e-10     2.4949626357660243e-12     5.5427308407039290e-10     4.4811526999910100e-03    (2):N2+2#<->2N#         3.153    1.644    3.076   3.41e-11   7.00e+01   4.86e-13 
3    :    1.6384997520227760e-05     1.6383888974059620e-05     1.1085461681407858e-09     9.9993234383058205e-01    (3):N#+H#<->NH#+#       1.400   -0.191    3.076   4.56e+02   1.71e+01   2.67e+01 
4    :    4.1614748029900877e-05     4.1613639483732734e-05     1.1085461681407858e-09     9.9997336169938256e-01    (4):NH#+H#<->NH2#+#     1.453   -0.481    3.076   1.85e+02   4.58e-02   4.03e+03 
5    :    1.0975602869532994e-04     1.0975492014916180e-04     1.1085461681407858e-09     9.9998989990635301e-01    (5):NH2#+H#<->NH3+2#    1.794   -0.465    3.076   5.13e-01   1.68e-04   3.06e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6628192522111785e-09	   -5.5427308407039290e-10	    1.1085461681407858e-09	
Eapp : 	                     3.076	                     3.076	                     3.076	

Elapsed time: 00:00:04.921. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-3.34e-15	-3.34e-15	-3.34e-15	-3.34e-15	-3.34e-15	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.048. 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 ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-07	2.40e-07	2.40e-07	2.40e-07	2.40e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.14e-07	1.14e-07	1.14e-07	1.14e-07	1.14e-07	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.34e-15	-3.34e-15	-3.34e-15		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.09e-07	 6.09e-07	 6.09e-07		(3):N#+H#<->NH#+#   
   2.40e-07	 2.40e-07	 2.40e-07		(4):NH#+H#<->NH2#+# 
   1.14e-07	 1.14e-07	 1.14e-07		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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_N)
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
-3.78e-07	-3.78e-07	-3.78e-07	-3.78e-07	-3.78e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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-06	-2.37e-06	-2.37e-06	-2.37e-06	-2.37e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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: 00:00:00.053. 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+00	-1.62e+00	-1.62e+00	-1.62e+00	-1.62e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.38	  -0.38	  -0.38	  -0.38	  -0.38		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
  -1.62	  -1.62	  -1.62	  -1.62	  -1.62		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.80e-01	-3.80e-01	-3.80e-01		Q_H  
  -3.78e-07	-3.78e-07	-3.78e-07		Q_N  
  -2.37e-06	-2.37e-06	-2.37e-06		Q_NH 
  -2.25e-03	-2.25e-03	-2.25e-03		Q_NH2
  -1.62e+00	-1.62e+00	-1.62e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.38	  -0.38	  -0.38		Q_H
  -1.62	  -1.62	  -1.62		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.76e-01	1.76e-01	1.76e-01	1.76e-01	1.76e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.050. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.18	   0.18	   0.18	   0.18	   0.18		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.76e-01	 1.76e-01	 1.76e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.13e-02	 1.13e-02	 1.13e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.18	   0.18	   0.18		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.50e+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    :   189/  401; Percent :  47.13%; Used Time :      00:05:23; Left Time :      00:06:10

D:\CATKINAS\Examples/result_curve/par1/data208.mat

Run the sample 209 now @ E1/eV: 0.08 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.246    0.902   -0.656    1.323    0.902    0.421    1.73e+03   2.48e+06   7.00e-04    TST     TST
(2):N2+2#<->2N#         1.665    1.505    0.160    3.169    1.505    1.664    2.60e-11   7.55e+01   3.45e-13    TST     TST
(3):N#+H#<->NH#+#       1.400    1.592   -0.192    1.400    1.592   -0.192    4.60e+02   1.68e+01   2.74e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.451    1.937   -0.486    1.451    1.937   -0.486    1.91e+02   4.38e-02   4.36e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.792    0.690    1.102    1.792    2.266   -0.474    5.37e-01   1.52e-04   3.54e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.178. Time's up, return with the residue |dy/dt| ~= 10^-0193, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.496
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
Q_H      =   1.8622527782e-01
Q_N      =   1.5967113469e-07
Q_NH     =   1.0024537368e-06
Q_NH2    =   1.0012516082e-03
Q_v      =   8.1277230845e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.5916070789237026e+04     8.5916070789235746e+04     1.2834038429686940e-09     9.9999999999998501e-01    (1):H2+2#<->2H#         1.323    0.421    3.093   1.73e+03   2.48e+06   7.00e-04 
2    :    4.2972691736459141e-10     1.9256363750267079e-12     4.2780128098956467e-10     4.4810699474823650e-03    (2):N2+2#<->2N#         3.169    1.664    3.093   2.60e-11   7.55e+01   3.45e-13 
3    :    1.3664195572874618e-05     1.3663339970312640e-05     8.5560256197912934e-10     9.9993738361271134e-01    (3):N#+H#<->NH#+#       1.400   -0.192    3.093   4.60e+02   1.68e+01   2.74e+01 
4    :    3.5641576657034427e-05     3.5640721054472448e-05     8.5560256197912934e-10     9.9997599425608430e-01    (4):NH#+H#<->NH2#+#     1.451   -0.486    3.093   1.91e+02   4.38e-02   4.36e+03 
5    :    1.0019514572731133e-04     1.0019429012474935e-04     8.5560256197912934e-10     9.9999146063857913e-01    (5):NH2#+H#<->NH3+2#    1.792   -0.474    3.093   5.37e-01   1.52e-04   3.54e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2834038429686940e-09	   -4.2780128098956467e-10	    8.5560256197912934e-10	
Eapp : 	                     3.093	                     3.093	                     3.093	

Elapsed time: 00:00:04.969. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.57e-15	-2.57e-15	-2.57e-15	-2.57e-15	-2.57e-15	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.061. 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 barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.16e-07	2.16e-07	2.16e-07	2.16e-07	2.16e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.40e-08	9.40e-08	9.40e-08	9.40e-08	9.40e-08	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.57e-15	-2.57e-15	-2.57e-15		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.64e-07	 5.64e-07	 5.64e-07		(3):N#+H#<->NH#+#   
   2.16e-07	 2.16e-07	 2.16e-07		(4):NH#+H#<->NH2#+# 
   9.40e-08	 9.40e-08	 9.40e-08		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.72e-01	-3.72e-01	-3.72e-01	-3.72e-01	-3.72e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.19e-07	-3.19e-07	-3.19e-07	-3.19e-07	-3.19e-07	
Calculate the degree of rate control of intermediate of species (Q_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
-2.00e-06	-2.00e-06	-2.00e-06	-2.00e-06	-2.00e-06	
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-03	-2.00e-03	-2.00e-03	-2.00e-03	-2.00e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.63e+00	-1.63e+00	-1.63e+00	-1.63e+00	-1.63e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.37	  -0.37	  -0.37	  -0.37	  -0.37		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
  -1.63	  -1.63	  -1.63	  -1.63	  -1.63		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.72e-01	-3.72e-01	-3.72e-01		Q_H  
  -3.19e-07	-3.19e-07	-3.19e-07		Q_N  
  -2.00e-06	-2.00e-06	-2.00e-06		Q_NH 
  -2.00e-03	-2.00e-03	-2.00e-03		Q_NH2
  -1.63e+00	-1.63e+00	-1.63e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.37	  -0.37	  -0.37		Q_H
  -1.63	  -1.63	  -1.63		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.72e-01	1.72e-01	1.72e-01	1.72e-01	1.72e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
1.10e-02	1.10e-02	1.10e-02	1.10e-02	1.10e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.17	   0.17	   0.17	   0.17	   0.17		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.72e-01	 1.72e-01	 1.72e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.10e-02	 1.10e-02	 1.10e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.17	   0.17	   0.17		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.50e+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    :   358/  401; Percent :  89.27%; Used Time :      00:09:44; Left Time :      00:01:11

D:\CATKINAS\Examples/result_curve/par1/data209.mat

Run the sample 210 now @ E1/eV: 0.09 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.247    0.900   -0.653    1.325    0.900    0.424    1.69e+03   2.54e+06   6.65e-04    TST     TST
(2):N2+2#<->2N#         1.680    1.500    0.180    3.185    1.500    1.684    1.99e-11   8.15e+01   2.44e-13    TST     TST
(3):N#+H#<->NH#+#       1.400    1.593   -0.194    1.400    1.593   -0.194    4.63e+02   1.65e+01   2.81e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.449    1.940   -0.490    1.449    1.940   -0.490    1.97e+02   4.19e-02   4.71e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.789    0.695    1.093    1.789    2.271   -0.482    5.62e-01   1.37e-04   4.10e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.105. Time's up, return with the residue |dy/dt| ~= 10^-0191, |dlog(y)/dt| ~= 10^14350. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.449
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
Q_H      =   1.8235830523e-01
Q_N      =   1.3503840472e-07
Q_NH     =   8.4780749597e-07
Q_NH2    =   8.9174918894e-04
Q_v      =   8.1674896273e-01
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    :    8.4368901514691679e+04     8.4368901514690690e+04     9.9033443152997344e-10     9.9999999999998823e-01    (1):H2+2#<->2H#         1.325    0.424    3.110   1.69e+03   2.54e+06   6.65e-04 
2    :    3.3159736332161897e-10     1.4858861449611653e-12     3.3011147717665781e-10     4.4809950539926105e-03    (2):N2+2#<->2N#         3.185    1.684    3.110   1.99e-11   8.15e+01   2.44e-13 
3    :    1.1392588080752840e-05     1.1391927857798488e-05     6.6022295435331563e-10     9.9994204802721964e-01    (3):N#+H#<->NH#+#       1.400   -0.194    3.110   4.63e+02   1.65e+01   2.81e+01 
4    :    3.0518769469420115e-05     3.0518109246465764e-05     6.6022295435331563e-10     9.9997836665875361e-01    (4):NH#+H#<->NH2#+#     1.449   -0.490    3.110   1.97e+02   4.19e-02   4.71e+03 
5    :    9.1446131542136536e-05     9.1445471319182185e-05     6.6022295435331563e-10     9.9999278019809890e-01    (5):NH2#+H#<->NH3+2#    1.789   -0.482    3.110   5.62e-01   1.37e-04   4.10e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.9033443152997344e-10	   -3.3011147717665781e-10	    6.6022295435331563e-10	
Eapp : 	                     3.110	                     3.110	                     3.110	

Elapsed time: 00:00:04.972. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.97e-15	-1.97e-15	-1.97e-15	-1.97e-15	-1.97e-15	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.053. 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 ((4):NH#+H#<->NH2#+#)
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
1.95e-07	1.95e-07	1.95e-07	1.95e-07	1.95e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
7.79e-08	7.79e-08	7.79e-08	7.79e-08	7.79e-08	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.97e-15	-1.97e-15	-1.97e-15		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.22e-07	 5.22e-07	 5.22e-07		(3):N#+H#<->NH#+#   
   1.95e-07	 1.95e-07	 1.95e-07		(4):NH#+H#<->NH2#+# 
   7.79e-08	 7.79e-08	 7.79e-08		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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: 00:00:00.052. 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-07	-2.70e-07	-2.70e-07	-2.70e-07	-2.70e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.70e-06	-1.70e-06	-1.70e-06	-1.70e-06	-1.70e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.78e-03	-1.78e-03	-1.78e-03	-1.78e-03	-1.78e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.63e+00	-1.63e+00	-1.63e+00	-1.63e+00	-1.63e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.36	  -0.36	  -0.36	  -0.36	  -0.36		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
  -1.63	  -1.63	  -1.63	  -1.63	  -1.63		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.65e-01	-3.65e-01	-3.65e-01		Q_H  
  -2.70e-07	-2.70e-07	-2.70e-07		Q_N  
  -1.70e-06	-1.70e-06	-1.70e-06		Q_NH 
  -1.78e-03	-1.78e-03	-1.78e-03		Q_NH2
  -1.63e+00	-1.63e+00	-1.63e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.36	  -0.36	  -0.36		Q_H
  -1.63	  -1.63	  -1.63		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
1.68e-01	1.68e-01	1.68e-01	1.68e-01	1.68e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.08e-02	1.08e-02	1.08e-02	1.08e-02	1.08e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.17	   0.17	   0.17	   0.17	   0.17		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.68e-01	 1.68e-01	 1.68e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.08e-02	 1.08e-02	 1.08e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.17	   0.17	   0.17		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.50e+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    :   178/  401; Percent :  44.38%; Used Time :      00:05:09; Left Time :      00:06:36

D:\CATKINAS\Examples/result_curve/par1/data210.mat

Run the sample 211 now @ E1/eV: 0.1 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.249    0.899   -0.650    1.326    0.899    0.427    1.64e+03   2.60e+06   6.31e-04    TST     TST
(2):N2+2#<->2N#         1.696    1.496    0.200    3.200    1.496    1.704    1.52e-11   8.79e+01   1.73e-13    TST     TST
(3):N#+H#<->NH#+#       1.399    1.594   -0.195    1.399    1.594   -0.195    4.66e+02   1.61e+01   2.89e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.447    1.942   -0.495    1.447    1.942   -0.495    2.04e+02   4.01e-02   5.09e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.786    0.701    1.085    1.786    2.277   -0.491    5.88e-01   1.24e-04   4.75e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.048. Time's up, return with the residue |dy/dt| ~= 10^-0317, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.227
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
Q_H      =   1.7855167586e-01
Q_N      =   1.1419313448e-07
Q_NH     =   7.1693836709e-07
Q_NH2    =   7.9413397163e-04
Q_v      =   8.2065335904e-01
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    :    8.2831078429017783e+04     8.2831078429017012e+04     7.6401758138465101e-10     9.9999999999999079e-01    (1):H2+2#<->2H#         1.326    0.427    3.126   1.64e+03   2.60e+06   6.31e-04 
2    :    2.5581883269498738e-10     1.1463055667703541e-12     2.5467252712821700e-10     4.4809272042027242e-03    (2):N2+2#<->2N#         3.200    1.704    3.126   1.52e-11   8.79e+01   1.73e-13 
3    :    9.4965092487900134e-06     9.4959999037357561e-06     5.0934505425643401e-10     9.9994636502309298e-01    (3):N#+H#<->NH#+#       1.399   -0.195    3.126   4.66e+02   1.61e+01   2.89e+01 
4    :    2.6126441045544406e-05     2.6125931700490150e-05     5.0934505425643401e-10     9.9998050461395149e-01    (4):NH#+H#<->NH2#+#     1.447   -0.495    3.126   2.04e+02   4.01e-02   5.09e+03 
5    :    8.3442444267894125e-05     8.3441934922839873e-05     5.0934505425643401e-10     9.9999389585170084e-01    (5):NH2#+H#<->NH3+2#    1.786   -0.491    3.126   5.88e-01   1.24e-04   4.75e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.6401758138465101e-10	   -2.5467252712821700e-10	    5.0934505425643401e-10	
Eapp : 	                     3.126	                     3.126	                     3.126	

Elapsed time: 00:00:04.050. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.031. 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-15	-1.52e-15	-1.52e-15	-1.52e-15	-1.52e-15	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.027. 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: 00:00:00.027. 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-07	4.83e-07	4.83e-07	4.83e-07	4.83e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.026. 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-07	1.76e-07	1.76e-07	1.76e-07	1.76e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.027. 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-08	6.47e-08	6.47e-08	6.47e-08	6.47e-08	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.52e-15	-1.52e-15	-1.52e-15		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.83e-07	 4.83e-07	 4.83e-07		(3):N#+H#<->NH#+#   
   1.76e-07	 1.76e-07	 1.76e-07		(4):NH#+H#<->NH2#+# 
   6.47e-08	 6.47e-08	 6.47e-08		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.027. 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	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.027. 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-07	-2.28e-07	-2.28e-07	-2.28e-07	-2.28e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.026. 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-06	-1.43e-06	-1.43e-06	-1.43e-06	-1.43e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.026. 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-03	-1.59e-03	-1.59e-03	-1.59e-03	-1.59e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.027. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.36	  -0.36	  -0.36	  -0.36	  -0.36		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
  -1.64	  -1.64	  -1.64	  -1.64	  -1.64		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.57e-01	-3.57e-01	-3.57e-01		Q_H  
  -2.28e-07	-2.28e-07	-2.28e-07		Q_N  
  -1.43e-06	-1.43e-06	-1.43e-06		Q_NH 
  -1.59e-03	-1.59e-03	-1.59e-03		Q_NH2
  -1.64e+00	-1.64e+00	-1.64e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.36	  -0.36	  -0.36		Q_H
  -1.64	  -1.64	  -1.64		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.028. 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-01	1.64e-01	1.64e-01	1.64e-01	1.64e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.026. 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: 00:00:00.026. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.16	   0.16	   0.16	   0.16	   0.16		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.64e-01	 1.64e-01	 1.64e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.06e-02	 1.06e-02	 1.06e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.16	   0.16	   0.16		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01		P_NH3

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.027. 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+00	1.51e+00	1.51e+00	1.51e+00	1.51e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.51	   1.51	   1.51	   1.51	   1.51		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.51e+00	 1.51e+00	 1.51e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.51	   1.51	   1.51		E1

    
Progress : [====================================================================================================]
Ratio    :   401/  401; Percent : 100.00%; Used Time :      00:10:54; Left Time :      00:00:00

D:\CATKINAS\Examples/result_curve/par1/data211.mat

Run the sample 212 now @ E1/eV: 0.11 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.251    0.898   -0.647    1.328    0.898    0.430    1.59e+03   2.66e+06   5.99e-04    TST     TST
(2):N2+2#<->2N#         1.712    1.492    0.220    3.216    1.492    1.724    1.16e-11   9.48e+01   1.22e-13    TST     TST
(3):N#+H#<->NH#+#       1.399    1.595   -0.197    1.399    1.595   -0.197    4.69e+02   1.58e+01   2.96e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.445    1.945   -0.500    1.445    1.945   -0.500    2.11e+02   3.84e-02   5.50e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.784    0.707    1.077    1.784    2.283   -0.499    6.16e-01   1.12e-04   5.50e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.257. Time's up, return with the residue |dy/dt| ~= 10^-0206, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.580
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
Q_H      =   1.7480548284e-01
Q_N      =   9.6555214244e-08
Q_NH     =   6.0620469473e-07
Q_NH2    =   7.0712735408e-04
Q_v      =   8.2448668705e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.1303587513782681e+04     8.1303587513782084e+04     5.8929166176899914e-10     9.9999999999999278e-01    (1):H2+2#<->2H#         1.328    0.430    3.143   1.59e+03   2.66e+06   5.99e-04 
2    :    1.9731469456522683e-10     8.8414064222712785e-13     1.9643055392299971e-10     4.4808656758954929e-03    (2):N2+2#<->2N#         3.216    1.724    3.143   1.16e-11   9.48e+01   1.22e-13 
3    :    7.9142793369677912e-06     7.9138864758599459e-06     3.9286110784599941e-10     9.9995036046983954e-01    (3):N#+H#<->NH#+#       1.399   -0.197    3.143   4.69e+02   1.58e+01   2.96e+01 
4    :    2.2361407102700666e-05     2.2361014241592821e-05     3.9286110784599941e-10     9.9998243128860176e-01    (4):NH#+H#<->NH2#+#     1.445   -0.500    3.143   2.11e+02   3.84e-02   5.50e+03 
5    :    7.6122710482658506e-05     7.6122317621550657e-05     3.9286110784599941e-10     9.9999483910773335e-01    (5):NH2#+H#<->NH3+2#    1.784   -0.499    3.143   6.16e-01   1.12e-04   5.50e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.8929166176899914e-10	   -1.9643055392299971e-10	    3.9286110784599941e-10	
Eapp : 	                     3.143	                     3.143	                     3.143	

Elapsed time: 00:00:05.078. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.16e-15	-1.16e-15	-1.16e-15	-1.16e-15	-1.16e-15	
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: 00:00:00.056. 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-07	4.47e-07	4.47e-07	4.47e-07	4.47e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
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 ((5):NH2#+H#<->NH3+2#)
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
5.38e-08	5.38e-08	5.38e-08	5.38e-08	5.38e-08	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.16e-15	-1.16e-15	-1.16e-15		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.47e-07	 4.47e-07	 4.47e-07		(3):N#+H#<->NH#+#   
   1.58e-07	 1.58e-07	 1.58e-07		(4):NH#+H#<->NH2#+# 
   5.38e-08	 5.38e-08	 5.38e-08		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.50e-01	-3.50e-01	-3.50e-01	-3.50e-01	-3.50e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.93e-07	-1.93e-07	-1.93e-07	-1.93e-07	-1.93e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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-06	-1.21e-06	-1.21e-06	-1.21e-06	-1.21e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.41e-03	-1.41e-03	-1.41e-03	-1.41e-03	-1.41e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.65e+00	-1.65e+00	-1.65e+00	-1.65e+00	-1.65e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.35	  -0.35	  -0.35	  -0.35	  -0.35		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
  -1.65	  -1.65	  -1.65	  -1.65	  -1.65		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.50e-01	-3.50e-01	-3.50e-01		Q_H  
  -1.93e-07	-1.93e-07	-1.93e-07		Q_N  
  -1.21e-06	-1.21e-06	-1.21e-06		Q_NH 
  -1.41e-03	-1.41e-03	-1.41e-03		Q_NH2
  -1.65e+00	-1.65e+00	-1.65e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.35	  -0.35	  -0.35		Q_H
  -1.65	  -1.65	  -1.65		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
1.61e-01	1.61e-01	1.61e-01	1.61e-01	1.61e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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
1.04e-02	1.04e-02	1.04e-02	1.04e-02	1.04e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.16	   0.16	   0.16	   0.16	   0.16		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.61e-01	 1.61e-01	 1.61e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.04e-02	 1.04e-02	 1.04e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.16	   0.16	   0.16		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.51e+00	1.51e+00	1.51e+00	1.51e+00	1.51e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.51	   1.51	   1.51	   1.51	   1.51		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.51e+00	 1.51e+00	 1.51e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.51	   1.51	   1.51		E1

    
Progress : [==============================>>                                                                    ]
Ratio    :   123/  401; Percent :  30.67%; Used Time :      00:03:42; Left Time :      00:08:32

D:\CATKINAS\Examples/result_curve/par1/data212.mat

Run the sample 213 now @ E1/eV: 0.12 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.252    0.896   -0.644    1.330    0.896    0.433    1.55e+03   2.72e+06   5.69e-04    TST     TST
(2):N2+2#<->2N#         1.727    1.487    0.240    3.231    1.487    1.744    8.87e-12   1.02e+02   8.67e-14    TST     TST
(3):N#+H#<->NH#+#       1.399    1.597   -0.198    1.399    1.597   -0.198    4.72e+02   1.55e+01   3.04e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.443    1.947   -0.504    1.443    1.947   -0.504    2.18e+02   3.67e-02   5.95e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.781    0.713    1.068    1.781    2.289   -0.508    6.44e-01   1.01e-04   6.37e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.293. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.640
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
Q_H      =   1.7111974024e-01
Q_N      =   8.1632986886e-08
Q_NH     =   5.1252004653e-07
Q_NH2    =   6.2958664357e-04
Q_v      =   8.2825007897e-01
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.9787340184280853e+04     7.9787340184280387e+04     4.5442804071617774e-10     9.9999999999999434e-01    (1):H2+2#<->2H#         1.330    0.433    3.160   1.55e+03   2.72e+06   5.69e-04 
2    :    1.5215780375457982e-10     6.8179018252057857e-13     1.5147601357205924e-10     4.4808098283296710e-03    (2):N2+2#<->2N#         3.231    1.744    3.160   8.87e-12   1.02e+02   8.67e-14 
3    :    6.5942728677455064e-06     6.5939699157183628e-06     3.0295202714411847e-10     9.9995405831192918e-01    (3):N#+H#<->NH#+#       1.399   -0.198    3.160   4.72e+02   1.55e+01   3.04e+01 
4    :    1.9134892794837700e-05     1.9134589842810554e-05     3.0295202714411847e-10     9.9998416756078057e-01    (4):NH#+H#<->NH2#+#     1.443   -0.504    3.160   2.18e+02   3.67e-02   5.95e+03 
5    :    6.9430360178706485e-05     6.9430057226679346e-05     3.0295202714411847e-10     9.9999563660585422e-01    (5):NH2#+H#<->NH3+2#    1.781   -0.508    3.160   6.44e-01   1.01e-04   6.37e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.5442804071617774e-10	   -1.5147601357205924e-10	    3.0295202714411847e-10	
Eapp : 	                     3.160	                     3.160	                     3.160	

Elapsed time: 00:00:05.159. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-8.94e-16	-8.94e-16	-8.94e-16	-8.94e-16	-8.94e-16	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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
4.14e-07	4.14e-07	4.14e-07	4.14e-07	4.14e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
1.43e-07	1.43e-07	1.43e-07	1.43e-07	1.43e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.48e-08	4.48e-08	4.48e-08	4.48e-08	4.48e-08	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.94e-16	-8.94e-16	-8.94e-16		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.14e-07	 4.14e-07	 4.14e-07		(3):N#+H#<->NH#+#   
   1.43e-07	 1.43e-07	 1.43e-07		(4):NH#+H#<->NH2#+# 
   4.48e-08	 4.48e-08	 4.48e-08		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

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
-3.42e-01	-3.42e-01	-3.42e-01	-3.42e-01	-3.42e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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 intermediate of species (Q_NH)
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
-1.03e-06	-1.03e-06	-1.03e-06	-1.03e-06	-1.03e-06	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-03	-1.26e-03	-1.26e-03	-1.26e-03	-1.26e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.66e+00	-1.66e+00	-1.66e+00	-1.66e+00	-1.66e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.34	  -0.34	  -0.34	  -0.34	  -0.34		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
  -1.66	  -1.66	  -1.66	  -1.66	  -1.66		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.42e-01	-3.42e-01	-3.42e-01		Q_H  
  -1.63e-07	-1.63e-07	-1.63e-07		Q_N  
  -1.03e-06	-1.03e-06	-1.03e-06		Q_NH 
  -1.26e-03	-1.26e-03	-1.26e-03		Q_NH2
  -1.66e+00	-1.66e+00	-1.66e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.34	  -0.34	  -0.34		Q_H
  -1.66	  -1.66	  -1.66		Q_v

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
1.57e-01	1.57e-01	1.57e-01	1.57e-01	1.57e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
1.03e-02	1.03e-02	1.03e-02	1.03e-02	1.03e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.16	   0.16	   0.16	   0.16	   0.16		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.57e-01	 1.57e-01	 1.57e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.03e-02	 1.03e-02	 1.03e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.16	   0.16	   0.16		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.51e+00	1.51e+00	1.51e+00	1.51e+00	1.51e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.51	   1.51	   1.51	   1.51	   1.51		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.51e+00	 1.51e+00	 1.51e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.51	   1.51	   1.51		E1

    
Progress : [====================================>>                                                              ]
Ratio    :   148/  401; Percent :  36.90%; Used Time :      00:04:22; Left Time :      00:07:36

D:\CATKINAS\Examples/result_curve/par1/data213.mat

Run the sample 214 now @ E1/eV: 0.13 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.254    0.895   -0.641    1.331    0.895    0.436    1.51e+03   2.79e+06   5.40e-04    TST     TST
(2):N2+2#<->2N#         1.743    1.483    0.260    3.247    1.483    1.764    6.78e-12   1.10e+02   6.14e-14    TST     TST
(3):N#+H#<->NH#+#       1.398    1.598   -0.200    1.398    1.598   -0.200    4.75e+02   1.52e+01   3.12e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.441    1.950   -0.508    1.441    1.950   -0.508    2.26e+02   3.51e-02   6.43e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.778    0.719    1.060    1.778    2.295   -0.516    6.74e-01   9.15e-05   7.37e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.169. Time's up, return with the residue |dy/dt| ~= 10^-0204, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.476
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
Q_H      =   1.6749439010e-01
Q_N      =   6.9009833869e-08
Q_NH     =   4.3326902110e-07
Q_NH2    =   5.6049084026e-04
Q_v      =   8.3194461678e-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    :    7.8283178144619160e+04     7.8283178144618811e+04     3.5035645913261987e-10     9.9999999999999556e-01    (1):H2+2#<->2H#         1.331    0.436    3.176   1.51e+03   2.79e+06   5.40e-04 
2    :    1.1731112928670461e-10     5.2564290916465190e-13     1.1678548637753995e-10     4.4807590921744312e-03    (2):N2+2#<->2N#         3.247    1.764    3.176   6.78e-12   1.10e+02   6.14e-14 
3    :    5.4932945193571655e-06     5.4930609483844108e-06     2.3357097275507990e-10     9.9995748071181478e-01    (3):N#+H#<->NH#+#       1.398   -0.200    3.176   4.75e+02   1.52e+01   3.12e+01 
4    :    1.6370549206092504e-05     1.6370315635119750e-05     2.3357097275507990e-10     9.9998573224576559e-01    (4):NH#+H#<->NH2#+#     1.441   -0.508    3.176   2.26e+02   3.51e-02   6.43e+03 
5    :    6.3313282353502959e-05     6.3313048782530216e-05     2.3357097275507990e-10     9.9999631086931406e-01    (5):NH2#+H#<->NH3+2#    1.778   -0.516    3.176   6.74e-01   9.15e-05   7.37e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.5035645913261987e-10	   -1.1678548637753995e-10	    2.3357097275507990e-10	
Eapp : 	                     3.176	                     3.176	                     3.176	

Elapsed time: 00:00:04.840. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.047. 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-16	-6.87e-16	-6.87e-16	-6.87e-16	-6.87e-16	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.049. 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-07	3.83e-07	3.83e-07	3.83e-07	3.83e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.28e-07	1.28e-07	1.28e-07	1.28e-07	1.28e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.73e-08	3.73e-08	3.73e-08	3.73e-08	3.73e-08	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.87e-16	-6.87e-16	-6.87e-16		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.83e-07	 3.83e-07	 3.83e-07		(3):N#+H#<->NH#+#   
   1.28e-07	 1.28e-07	 1.28e-07		(4):NH#+H#<->NH2#+# 
   3.73e-08	 3.73e-08	 3.73e-08		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.35e-01	-3.35e-01	-3.35e-01	-3.35e-01	-3.35e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.38e-07	-1.38e-07	-1.38e-07	-1.38e-07	-1.38e-07	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-8.67e-07	-8.67e-07	-8.67e-07	-8.67e-07	-8.67e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.12e-03	-1.12e-03	-1.12e-03	-1.12e-03	-1.12e-03	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.66e+00	-1.66e+00	-1.66e+00	-1.66e+00	-1.66e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.33	  -0.33	  -0.33	  -0.33	  -0.33		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
  -1.66	  -1.66	  -1.66	  -1.66	  -1.66		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.35e-01	-3.35e-01	-3.35e-01		Q_H  
  -1.38e-07	-1.38e-07	-1.38e-07		Q_N  
  -8.67e-07	-8.67e-07	-8.67e-07		Q_NH 
  -1.12e-03	-1.12e-03	-1.12e-03		Q_NH2
  -1.66e+00	-1.66e+00	-1.66e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.33	  -0.33	  -0.33		Q_H
  -1.66	  -1.66	  -1.66		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.53e-01	1.53e-01	1.53e-01	1.53e-01	1.53e-01	
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: 00:00:00.051. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.15	   0.15	   0.15	   0.15	   0.15		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e-01	 1.53e-01	 1.53e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.01e-02	 1.01e-02	 1.01e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.15	   0.15	   0.15		P_H2 
  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01		P_NH3

Calculate the degree of rate control of energy descriptor E1
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
1.51e+00	1.51e+00	1.51e+00	1.51e+00	1.51e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.51	   1.51	   1.51	   1.51	   1.51		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.51e+00	 1.51e+00	 1.51e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.51	   1.51	   1.51		E1

    
Progress : [===================================================================================>>               ]
Ratio    :   333/  401; Percent :  83.04%; Used Time :      00:09:05; Left Time :      00:01:53

D:\CATKINAS\Examples/result_curve/par1/data214.mat

Run the sample 215 now @ E1/eV: 0.14 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.255    0.893   -0.638    1.333    0.893    0.439    1.47e+03   2.86e+06   5.13e-04    TST     TST
(2):N2+2#<->2N#         1.758    1.478    0.280    3.263    1.478    1.784    5.18e-12   1.19e+02   4.35e-14    TST     TST
(3):N#+H#<->NH#+#       1.398    1.599   -0.201    1.398    1.599   -0.201    4.78e+02   1.50e+01   3.20e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.439    1.952   -0.513    1.439    1.952   -0.513    2.33e+02   3.36e-02   6.94e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.776    0.725    1.051    1.776    2.301   -0.525    7.06e-01   8.27e-05   8.54e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.131. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.445
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
Q_H      =   1.6392930890e-01
Q_N      =   5.8332781886e-08
Q_NH     =   3.6623573694e-07
Q_NH2    =   4.9892787334e-04
Q_v      =   8.3557133865e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6791877812194798e+04     7.6791877812194536e+04     2.7006450664394361e-10     9.9999999999999645e-01    (1):H2+2#<->2H#         1.333    0.439    3.193   1.47e+03   2.86e+06   5.13e-04 
2    :    9.0426678203675674e-11     4.0517598902781491e-13     9.0021502214647867e-11     4.4807129607835720e-03    (2):N2+2#<->2N#         3.263    1.784    3.193   5.18e-12   1.19e+02   4.35e-14 
3    :    4.5752144443149422e-06     4.5750344013105130e-06     1.8004300442929573e-10     9.9996064818237029e-01    (3):N#+H#<->NH#+#       1.398   -0.201    3.193   4.78e+02   1.50e+01   3.20e+01 
4    :    1.4002737762075948e-05     1.4002557719071518e-05     1.8004300442929573e-10     9.9998714229977814e-01    (4):NH#+H#<->NH2#+#     1.439   -0.513    3.193   2.33e+02   3.36e-02   6.94e+03 
5    :    5.7723500907156495e-05     5.7723320864152064e-05     1.8004300442929573e-10     9.9999688094101014e-01    (5):NH2#+H#<->NH3+2#    1.776   -0.525    3.193   7.06e-01   8.27e-05   8.54e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7006450664394361e-10	   -9.0021502214647867e-11	    1.8004300442929573e-10	
Eapp : 	                     3.193	                     3.193	                     3.193	

Elapsed time: 00:00:05.034. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-5.27e-16	-5.27e-16	-5.27e-16	-5.27e-16	-5.27e-16	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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: 00:00:00.059. 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-07	3.54e-07	3.54e-07	3.54e-07	3.54e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.16e-07	1.16e-07	1.16e-07	1.16e-07	1.16e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.12e-08	3.12e-08	3.12e-08	3.12e-08	3.12e-08	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.27e-16	-5.27e-16	-5.27e-16		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.54e-07	 3.54e-07	 3.54e-07		(3):N#+H#<->NH#+#   
   1.16e-07	 1.16e-07	 1.16e-07		(4):NH#+H#<->NH2#+# 
   3.12e-08	 3.12e-08	 3.12e-08		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.28e-01	-3.28e-01	-3.28e-01	-3.28e-01	-3.28e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.17e-07	-1.17e-07	-1.17e-07	-1.17e-07	-1.17e-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
-7.32e-07	-7.32e-07	-7.32e-07	-7.32e-07	-7.32e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-9.98e-04	-9.98e-04	-9.98e-04	-9.98e-04	-9.98e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.67e+00	-1.67e+00	-1.67e+00	-1.67e+00	-1.67e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.33	  -0.33	  -0.33	  -0.33	  -0.33		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
  -1.67	  -1.67	  -1.67	  -1.67	  -1.67		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.28e-01	-3.28e-01	-3.28e-01		Q_H  
  -1.17e-07	-1.17e-07	-1.17e-07		Q_N  
  -7.32e-07	-7.32e-07	-7.32e-07		Q_NH 
  -9.98e-04	-9.98e-04	-9.98e-04		Q_NH2
  -1.67e+00	-1.67e+00	-1.67e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.33	  -0.33	  -0.33		Q_H
  -1.67	  -1.67	  -1.67		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.50e-01	1.50e-01	1.50e-01	1.50e-01	1.50e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.00e-02	1.00e-02	1.00e-02	1.00e-02	1.00e-02	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.15	   0.15	   0.15	   0.15	   0.15		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.50e-01	 1.50e-01	 1.50e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   1.00e-02	 1.00e-02	 1.00e-02		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.15	   0.15	   0.15		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.51e+00	1.51e+00	1.51e+00	1.51e+00	1.51e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.51	   1.51	   1.51	   1.51	   1.51		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.51e+00	 1.51e+00	 1.51e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.51	   1.51	   1.51		E1

    
Progress : [=======================================>>                                                           ]
Ratio    :   158/  401; Percent :  39.40%; Used Time :      00:04:38; Left Time :      00:07:17

D:\CATKINAS\Examples/result_curve/par1/data215.mat

Run the sample 216 now @ E1/eV: 0.15 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.257    0.892   -0.635    1.334    0.892    0.442    1.43e+03   2.93e+06   4.87e-04    TST     TST
(2):N2+2#<->2N#         1.774    1.474    0.300    3.278    1.474    1.804    3.96e-12   1.28e+02   3.08e-14    TST     TST
(3):N#+H#<->NH#+#       1.397    1.600   -0.203    1.397    1.600   -0.203    4.82e+02   1.47e+01   3.28e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.437    1.955   -0.517    1.437    1.955   -0.517    2.41e+02   3.21e-02   7.50e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.773    0.731    1.043    1.773    2.307   -0.533    7.39e-01   7.47e-05   9.88e+03    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.182. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.504
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
Q_H      =   1.6042431333e-01
Q_N      =   4.9302828450e-08
Q_NH     =   3.0954310872e-07
Q_NH2    =   4.4408314677e-04
Q_v      =   8.3913124468e-01
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.5314154358205400e+04     7.5314154358205196e+04     2.0813224490596206e-10     9.9999999999999722e-01    (1):H2+2#<->2H#         1.334    0.442    3.210   1.43e+03   2.93e+06   4.87e-04 
2    :    6.9689671457341341e-11     3.1225648868731403e-13     6.9377414968654027e-11     4.4806709826211979e-03    (2):N2+2#<->2N#         3.278    1.804    3.210   3.96e-12   1.28e+02   3.08e-14 
3    :    3.8098221653703912e-06     3.8096834105404535e-06     1.3875482993730805e-10     9.9996357970952066e-01    (3):N#+H#<->NH#+#       1.397   -0.203    3.210   4.82e+02   1.47e+01   3.28e+01 
4    :    1.1975047316424312e-05     1.1974908561594375e-05     1.3875482993730805e-10     9.9998841300361740e-01    (4):NH#+H#<->NH2#+#     1.437   -0.517    3.210   2.41e+02   3.21e-02   7.50e+03 
5    :    5.2616870352072096e-05     5.2616731597242157e-05     1.3875482993730805e-10     9.9999736292126440e-01    (5):NH2#+H#<->NH3+2#    1.773   -0.533    3.210   7.39e-01   7.47e-05   9.88e+03 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0813224490596206e-10	   -6.9377414968654027e-11	    1.3875482993730805e-10	
Eapp : 	                     3.210	                     3.210	                     3.210	

Elapsed time: 00:00:04.927. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-4.05e-16	-4.05e-16	-4.05e-16	-4.05e-16	-4.05e-16	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.047. 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-07	3.28e-07	3.28e-07	3.28e-07	3.28e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.04e-07	1.04e-07	1.04e-07	1.04e-07	1.04e-07	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.61e-08	2.61e-08	2.61e-08	2.61e-08	2.61e-08	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.05e-16	-4.05e-16	-4.05e-16		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.28e-07	 3.28e-07	 3.28e-07		(3):N#+H#<->NH#+#   
   1.04e-07	 1.04e-07	 1.04e-07		(4):NH#+H#<->NH2#+# 
   2.61e-08	 2.61e-08	 2.61e-08		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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: 00:00:00.049. 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 intermediate of species (Q_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
-6.19e-07	-6.19e-07	-6.19e-07	-6.19e-07	-6.19e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-8.88e-04	-8.88e-04	-8.88e-04	-8.88e-04	-8.88e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	-1.68e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.32	  -0.32	  -0.32	  -0.32	  -0.32		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
  -1.68	  -1.68	  -1.68	  -1.68	  -1.68		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.21e-01	-3.21e-01	-3.21e-01		Q_H  
  -9.86e-08	-9.86e-08	-9.86e-08		Q_N  
  -6.19e-07	-6.19e-07	-6.19e-07		Q_NH 
  -8.88e-04	-8.88e-04	-8.88e-04		Q_NH2
  -1.68e+00	-1.68e+00	-1.68e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.32	  -0.32	  -0.32		Q_H
  -1.68	  -1.68	  -1.68		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.46e-01	1.46e-01	1.46e-01	1.46e-01	1.46e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.050. 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-03	9.89e-03	9.89e-03	9.89e-03	9.89e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.15	   0.15	   0.15	   0.15	   0.15		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.46e-01	 1.46e-01	 1.46e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.89e-03	 9.89e-03	 9.89e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.15	   0.15	   0.15		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.050. 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+00	1.51e+00	1.51e+00	1.51e+00	1.51e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.51	   1.51	   1.51	   1.51	   1.51		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.51e+00	 1.51e+00	 1.51e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.51	   1.51	   1.51		E1

    
Progress : [==================================================================>>                                ]
Ratio    :   267/  401; Percent :  66.58%; Used Time :      00:07:23; Left Time :      00:03:47

D:\CATKINAS\Examples/result_curve/par1/data216.mat

Run the sample 217 now @ E1/eV: 0.16 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.259    0.891   -0.632    1.336    0.891    0.445    1.39e+03   3.00e+06   4.63e-04    TST     TST
(2):N2+2#<->2N#         1.790    1.470    0.320    3.294    1.470    1.824    3.03e-12   1.39e+02   2.18e-14    TST     TST
(3):N#+H#<->NH#+#       1.397    1.601   -0.204    1.397    1.601   -0.204    4.85e+02   1.44e+01   3.37e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.436    1.958   -0.522    1.436    1.958   -0.522    2.49e+02   3.07e-02   8.11e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.771    0.737    1.034    1.771    2.313   -0.542    7.73e-01   6.75e-05   1.14e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.177. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.502
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
Q_H      =   1.5697916554e-01
Q_N      =   4.1666729133e-08
Q_NH     =   2.6160129685e-07
Q_NH2    =   3.9522926506e-04
Q_v      =   8.4262530193e-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    :    7.3850665406090528e+04     7.3850665406090367e+04     1.6037169411904700e-10     9.9999999999999778e-01    (1):H2+2#<->2H#         1.336    0.445    3.227   1.39e+03   3.00e+06   4.63e-04 
2    :    5.3697831636300461e-11     2.4060026328479523e-13     5.3457231373015662e-11     4.4806327546780527e-03    (2):N2+2#<->2N#         3.294    1.824    3.227   3.03e-12   1.39e+02   2.18e-14 
3    :    3.1718645096140679e-06     3.1717575951513219e-06     1.0691446274603132e-10     9.9996629286578231e-01    (3):N#+H#<->NH#+#       1.397   -0.204    3.227   4.85e+02   1.44e+01   3.37e+01 
4    :    1.0239013123144411e-05     1.0238906208681667e-05     1.0691446274603132e-10     9.9998955812816526e-01    (4):NH#+H#<->NH2#+#     1.436   -0.522    3.227   2.49e+02   3.07e-02   8.11e+03 
5    :    4.7952790710459366e-05     4.7952683795996623e-05     1.0691446274603132e-10     9.9999777042251015e-01    (5):NH2#+H#<->NH3+2#    1.771   -0.542    3.227   7.73e-01   6.75e-05   1.14e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6037169411904700e-10	   -5.3457231373015662e-11	    1.0691446274603132e-10	
Eapp : 	                     3.227	                     3.227	                     3.227	

Elapsed time: 00:00:04.914. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-3.11e-16	-3.11e-16	-3.11e-16	-3.11e-16	-3.11e-16	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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 barrier of reaction ((3):N#+H#<->NH#+#)
Elapsed time: 00:00:00.052. 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-07	3.03e-07	3.03e-07	3.03e-07	3.03e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
9.40e-08	9.40e-08	9.40e-08	9.40e-08	9.40e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.18e-08	2.18e-08	2.18e-08	2.18e-08	2.18e-08	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.11e-16	-3.11e-16	-3.11e-16		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.03e-07	 3.03e-07	 3.03e-07		(3):N#+H#<->NH#+#   
   9.40e-08	 9.40e-08	 9.40e-08		(4):NH#+H#<->NH2#+# 
   2.18e-08	 2.18e-08	 2.18e-08		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.14e-01	-3.14e-01	-3.14e-01	-3.14e-01	-3.14e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-8.33e-08	-8.33e-08	-8.33e-08	-8.33e-08	-8.33e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-5.23e-07	-5.23e-07	-5.23e-07	-5.23e-07	-5.23e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-7.90e-04	-7.90e-04	-7.90e-04	-7.90e-04	-7.90e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.31	  -0.31	  -0.31	  -0.31	  -0.31		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
  -1.69	  -1.69	  -1.69	  -1.69	  -1.69		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.14e-01	-3.14e-01	-3.14e-01		Q_H  
  -8.33e-08	-8.33e-08	-8.33e-08		Q_N  
  -5.23e-07	-5.23e-07	-5.23e-07		Q_NH 
  -7.90e-04	-7.90e-04	-7.90e-04		Q_NH2
  -1.69e+00	-1.69e+00	-1.69e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.31	  -0.31	  -0.31		Q_H
  -1.69	  -1.69	  -1.69		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
1.43e-01	1.43e-01	1.43e-01	1.43e-01	1.43e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.051. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.14	   0.14	   0.14	   0.14	   0.14		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.43e-01	 1.43e-01	 1.43e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.79e-03	 9.79e-03	 9.79e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.14	   0.14	   0.14		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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+00	1.51e+00	1.51e+00	1.51e+00	1.51e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.51	   1.51	   1.51	   1.51	   1.51		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.51e+00	 1.51e+00	 1.51e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.51	   1.51	   1.51		E1

    
Progress : [==============================================================================================>>    ]
Ratio    :   379/  401; Percent :  94.51%; Used Time :      00:10:15; Left Time :      00:00:36

D:\CATKINAS\Examples/result_curve/par1/data217.mat

Run the sample 218 now @ E1/eV: 0.17 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.260    0.889   -0.629    1.338    0.889    0.448    1.35e+03   3.07e+06   4.39e-04    TST     TST
(2):N2+2#<->2N#         1.805    1.465    0.340    3.309    1.465    1.844    2.31e-12   1.50e+02   1.55e-14    TST     TST
(3):N#+H#<->NH#+#       1.397    1.602   -0.205    1.397    1.602   -0.205    4.88e+02   1.41e+01   3.46e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.434    1.960   -0.526    1.434    1.960   -0.526    2.58e+02   2.94e-02   8.76e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.768    0.742    1.026    1.768    2.318   -0.550    8.09e-01   6.10e-05   1.33e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.285. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.660
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
Q_H      =   1.5359357797e-01
Q_N      =   3.5210027333e-08
Q_NH     =   2.2106395520e-07
Q_NH2    =   3.5171682116e-04
Q_v      =   8.4605444893e-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    :    7.2402014425430942e+04     7.2402014425430825e+04     1.2354765090052460e-10     9.9999999999999833e-01    (1):H2+2#<->2H#         1.338    0.448    3.243   1.35e+03   3.07e+06   4.39e-04 
2    :    4.1367903241257584e-11     1.8535294108272218e-13     4.1182550300174867e-11     4.4805979167410045e-03    (2):N2+2#<->2N#         3.309    1.844    3.243   2.31e-12   1.50e+02   1.55e-14 
3    :    2.6402384021621982e-06     2.6401560370615977e-06     8.2365100600349734e-11     9.9996880391538401e-01    (3):N#+H#<->NH#+#       1.397   -0.205    3.243   4.88e+02   1.41e+01   3.46e+01 
4    :    8.7530108328892010e-06     8.7529284677885992e-06     8.2365100600349734e-11     9.9999059008355262e-01    (4):NH#+H#<->NH2#+#     1.434   -0.526    3.243   2.58e+02   2.94e-02   8.76e+03 
5    :    4.3693940881166086e-05     4.3693858516065486e-05     8.2365100600349734e-11     9.9999811495372271e-01    (5):NH2#+H#<->NH3+2#    1.768   -0.550    3.243   8.09e-01   6.10e-05   1.33e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2354765090052460e-10	   -4.1182550300174867e-11	    8.2365100600349734e-11	
Eapp : 	                     3.243	                     3.243	                     3.243	

Elapsed time: 00:00:05.156. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.38e-16	-2.38e-16	-2.38e-16	-2.38e-16	-2.38e-16	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.054. 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-07	2.81e-07	2.81e-07	2.81e-07	2.81e-07	
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
8.47e-08	8.47e-08	8.47e-08	8.47e-08	8.47e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.83e-08	1.83e-08	1.83e-08	1.83e-08	1.83e-08	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.38e-16	-2.38e-16	-2.38e-16		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.81e-07	 2.81e-07	 2.81e-07		(3):N#+H#<->NH#+#   
   8.47e-08	 8.47e-08	 8.47e-08		(4):NH#+H#<->NH2#+# 
   1.83e-08	 1.83e-08	 1.83e-08		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

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
-3.07e-01	-3.07e-01	-3.07e-01	-3.07e-01	-3.07e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-7.04e-08	-7.04e-08	-7.04e-08	-7.04e-08	-7.04e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.42e-07	-4.42e-07	-4.42e-07	-4.42e-07	-4.42e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-7.03e-04	-7.03e-04	-7.03e-04	-7.03e-04	-7.03e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	-1.69e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.31	  -0.31	  -0.31	  -0.31	  -0.31		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
  -1.69	  -1.69	  -1.69	  -1.69	  -1.69		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.07e-01	-3.07e-01	-3.07e-01		Q_H  
  -7.04e-08	-7.04e-08	-7.04e-08		Q_N  
  -4.42e-07	-4.42e-07	-4.42e-07		Q_NH 
  -7.03e-04	-7.03e-04	-7.03e-04		Q_NH2
  -1.69e+00	-1.69e+00	-1.69e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.31	  -0.31	  -0.31		Q_H
  -1.69	  -1.69	  -1.69		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.40e-01	1.40e-01	1.40e-01	1.40e-01	1.40e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.71e-03	9.71e-03	9.71e-03	9.71e-03	9.71e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.14	   0.14	   0.14	   0.14	   0.14		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.40e-01	 1.40e-01	 1.40e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.71e-03	 9.71e-03	 9.71e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.14	   0.14	   0.14		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.51e+00	1.51e+00	1.51e+00	1.51e+00	1.51e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.51	   1.51	   1.51	   1.51	   1.51		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.51e+00	 1.51e+00	 1.51e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.51	   1.51	   1.51		E1

    
Progress : [====================>>                                                                              ]
Ratio    :    81/  401; Percent :  20.19%; Used Time :      00:02:40; Left Time :      00:10:44

D:\CATKINAS\Examples/result_curve/par1/data218.mat

Run the sample 219 now @ E1/eV: 0.18 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.262    0.888   -0.626    1.339    0.888    0.451    1.31e+03   3.14e+06   4.17e-04    TST     TST
(2):N2+2#<->2N#         1.821    1.461    0.360    3.325    1.461    1.864    1.77e-12   1.61e+02   1.10e-14    TST     TST
(3):N#+H#<->NH#+#       1.396    1.603   -0.207    1.396    1.603   -0.207    4.92e+02   1.38e+01   3.55e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.432    1.963   -0.531    1.432    1.963   -0.531    2.67e+02   2.81e-02   9.47e+03    TST     TST
(5):NH2#+H#<->NH3+2#    1.765    0.748    1.017    1.765    2.324   -0.559    8.46e-01   5.52e-05   1.53e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.169. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.504
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
Q_H      =   1.5026721768e-01
Q_N      =   2.9751139899e-08
Q_NH     =   1.8679110586e-07
Q_NH2    =   3.1296613996e-04
Q_v      =   8.4941959964e-01
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    :    7.0968753854818890e+04     7.0968753854818788e+04     9.5161561368349498e-11     9.9999999999999867e-01    (1):H2+2#<->2H#         1.339    0.451    3.260   1.31e+03   3.14e+06   4.17e-04 
2    :    3.1863286016756176e-11     1.4276556063967650e-13     3.1720520456116499e-11     4.4805661463980630e-03    (2):N2+2#<->2N#         3.325    1.864    3.260   1.77e-12   1.61e+02   1.10e-14 
3    :    2.1973138903775631e-06     2.1972504493366510e-06     6.3441040912232999e-11     9.9997112791158782e-01    (3):N#+H#<->NH#+#       1.396   -0.207    3.260   4.92e+02   1.38e+01   3.55e+01 
4    :    7.4813021074280074e-06     7.4812386663870948e-06     6.3441040912232999e-11     9.9999152005359482e-01    (4):NH#+H#<->NH2#+#     1.432   -0.531    3.260   2.67e+02   2.81e-02   9.47e+03 
5    :    3.9806029692280879e-05     3.9805966251239965e-05     6.3441040912232999e-11     9.9999840624545067e-01    (5):NH2#+H#<->NH3+2#    1.765   -0.559    3.260   8.46e-01   5.52e-05   1.53e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.5161561368349498e-11	   -3.1720520456116499e-11	    6.3441040912232999e-11	
Eapp : 	                     3.260	                     3.260	                     3.260	

Elapsed time: 00:00:05.058. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.83e-16	-1.83e-16	-1.83e-16	-1.83e-16	-1.83e-16	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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
2.60e-07	2.60e-07	2.60e-07	2.60e-07	2.60e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
7.63e-08	7.63e-08	7.63e-08	7.63e-08	7.63e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.53e-08	1.53e-08	1.53e-08	1.53e-08	1.53e-08	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.83e-16	-1.83e-16	-1.83e-16		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.60e-07	 2.60e-07	 2.60e-07		(3):N#+H#<->NH#+#   
   7.63e-08	 7.63e-08	 7.63e-08		(4):NH#+H#<->NH2#+# 
   1.53e-08	 1.53e-08	 1.53e-08		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.01e-01	-3.01e-01	-3.01e-01	-3.01e-01	-3.01e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.95e-08	-5.95e-08	-5.95e-08	-5.95e-08	-5.95e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.74e-07	-3.74e-07	-3.74e-07	-3.74e-07	-3.74e-07	
Calculate the degree of rate control of intermediate of species (Q_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
-6.26e-04	-6.26e-04	-6.26e-04	-6.26e-04	-6.26e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.70e+00	-1.70e+00	-1.70e+00	-1.70e+00	-1.70e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.30	  -0.30	  -0.30	  -0.30	  -0.30		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
  -1.70	  -1.70	  -1.70	  -1.70	  -1.70		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.01e-01	-3.01e-01	-3.01e-01		Q_H  
  -5.95e-08	-5.95e-08	-5.95e-08		Q_N  
  -3.74e-07	-3.74e-07	-3.74e-07		Q_NH 
  -6.26e-04	-6.26e-04	-6.26e-04		Q_NH2
  -1.70e+00	-1.70e+00	-1.70e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.30	  -0.30	  -0.30		Q_H
  -1.70	  -1.70	  -1.70		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.36e-01	1.36e-01	1.36e-01	1.36e-01	1.36e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.048. 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-03	9.63e-03	9.63e-03	9.63e-03	9.63e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.14	   0.14	   0.14	   0.14	   0.14		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.36e-01	 1.36e-01	 1.36e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.63e-03	 9.63e-03	 9.63e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.14	   0.14	   0.14		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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+00	1.51e+00	1.51e+00	1.51e+00	1.51e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.51	   1.51	   1.51	   1.51	   1.51		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.51e+00	 1.51e+00	 1.51e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.51	   1.51	   1.51		E1

    
Progress : [========>>                                                                                          ]
Ratio    :    34/  401; Percent :   8.47%; Used Time :      00:01:29; Left Time :      00:16:29

D:\CATKINAS\Examples/result_curve/par1/data219.mat

Run the sample 220 now @ E1/eV: 0.19 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.264    0.887   -0.623    1.341    0.887    0.454    1.28e+03   3.22e+06   3.96e-04    TST     TST
(2):N2+2#<->2N#         1.836    1.456    0.380    3.341    1.456    1.884    1.35e-12   1.74e+02   7.76e-15    TST     TST
(3):N#+H#<->NH#+#       1.396    1.604   -0.208    1.396    1.604   -0.208    4.95e+02   1.36e+01   3.64e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.430    1.965   -0.535    1.430    1.965   -0.535    2.76e+02   2.69e-02   1.02e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.763    0.754    1.009    1.763    2.330   -0.567    8.86e-01   4.99e-05   1.78e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.667. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.012
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
Q_H      =   1.4699971031e-01
Q_N      =   2.5136339804e-08
Q_NH     =   1.5781764411e-07
Q_NH2    =   2.7845988093e-04
Q_v      =   8.5272164686e-01
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.9551387983549124e+04     6.9551387983549052e+04     7.3284261670871965e-11     9.9999999999999900e-01    (1):H2+2#<->2H#         1.341    0.454    3.276   1.28e+03   3.22e+06   3.96e-04 
2    :    2.4538030782246482e-11     1.0994355862249401e-13     2.4428087223623988e-11     4.4805371546782517e-03    (2):N2+2#<->2N#         3.341    1.884    3.276   1.35e-12   1.74e+02   7.76e-15 
3    :    1.8283666259609507e-06     1.8283177697865035e-06     4.8856174447247977e-11     9.9997327878678510e-01    (3):N#+H#<->NH#+#       1.396   -0.208    3.276   4.95e+02   1.36e+01   3.64e+01 
4    :    6.3932114815062230e-06     6.3931626253317755e-06     4.8856174447247977e-11     9.9999235811695131e-01    (4):NH#+H#<->NH2#+#     1.430   -0.535    3.276   2.76e+02   2.69e-02   1.02e+04 
5    :    3.6257563814476818e-05     3.6257514958302375e-05     4.8856174447247977e-11     9.9999865252462361e-01    (5):NH2#+H#<->NH3+2#    1.763   -0.567    3.276   8.86e-01   4.99e-05   1.78e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.3284261670871965e-11	   -2.4428087223623988e-11	    4.8856174447247977e-11	
Eapp : 	                     3.276	                     3.276	                     3.276	

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: 00:00:00.053. 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-16	-1.40e-16	-1.40e-16	-1.40e-16	-1.40e-16	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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 barrier of reaction ((3):N#+H#<->NH#+#)
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
2.41e-07	2.41e-07	2.41e-07	2.41e-07	2.41e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
6.88e-08	6.88e-08	6.88e-08	6.88e-08	6.88e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.29e-08	1.29e-08	1.29e-08	1.29e-08	1.29e-08	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.40e-16	-1.40e-16	-1.40e-16		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.41e-07	 2.41e-07	 2.41e-07		(3):N#+H#<->NH#+#   
   6.88e-08	 6.88e-08	 6.88e-08		(4):NH#+H#<->NH2#+# 
   1.29e-08	 1.29e-08	 1.29e-08		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.94e-01	-2.94e-01	-2.94e-01	-2.94e-01	-2.94e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.03e-08	-5.03e-08	-5.03e-08	-5.03e-08	-5.03e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.16e-07	-3.16e-07	-3.16e-07	-3.16e-07	-3.16e-07	
Calculate the degree of rate control of intermediate of species (Q_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
-5.57e-04	-5.57e-04	-5.57e-04	-5.57e-04	-5.57e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.71e+00	-1.71e+00	-1.71e+00	-1.71e+00	-1.71e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.29	  -0.29	  -0.29	  -0.29	  -0.29		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
  -1.71	  -1.71	  -1.71	  -1.71	  -1.71		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.94e-01	-2.94e-01	-2.94e-01		Q_H  
  -5.03e-08	-5.03e-08	-5.03e-08		Q_N  
  -3.16e-07	-3.16e-07	-3.16e-07		Q_NH 
  -5.57e-04	-5.57e-04	-5.57e-04		Q_NH2
  -1.71e+00	-1.71e+00	-1.71e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.29	  -0.29	  -0.29		Q_H
  -1.71	  -1.71	  -1.71		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.33e-01	1.33e-01	1.33e-01	1.33e-01	1.33e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.051. 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-03	9.56e-03	9.56e-03	9.56e-03	9.56e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.13	   0.13	   0.13	   0.13	   0.13		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.33e-01	 1.33e-01	 1.33e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.56e-03	 9.56e-03	 9.56e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.13	   0.13	   0.13		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.050. 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    :   306/  401; Percent :  76.30%; Used Time :      00:08:24; Left Time :      00:02:39

D:\CATKINAS\Examples/result_curve/par1/data220.mat

Run the sample 221 now @ E1/eV: 0.2 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.265    0.885   -0.620    1.343    0.885    0.457    1.24e+03   3.30e+06   3.76e-04    TST     TST
(2):N2+2#<->2N#         1.852    1.452    0.400    3.356    1.452    1.904    1.03e-12   1.88e+02   5.49e-15    TST     TST
(3):N#+H#<->NH#+#       1.395    1.605   -0.210    1.395    1.605   -0.210    4.98e+02   1.33e+01   3.74e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.428    1.968   -0.540    1.428    1.968   -0.540    2.85e+02   2.58e-02   1.11e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.760    0.760    1.000    1.760    2.336   -0.576    9.27e-01   4.51e-05   2.06e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.150. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^15070. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.512
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
Q_H      =   1.4379064373e-01
Q_N      =   2.1235500667e-08
Q_NH     =   1.3332662529e-07
Q_NH2    =   2.4773641273e-04
Q_v      =   8.5596146530e-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    :    6.8150375618649137e+04     6.8150375618649079e+04     5.6426576805593422e-11     9.9999999999999922e-01    (1):H2+2#<->2H#         1.343    0.457    3.293   1.24e+03   3.30e+06   3.76e-04 
2    :    1.8893511515367436e-11     8.4652580169628937e-14     1.8808858935197809e-11     4.4805106822400362e-03    (2):N2+2#<->2N#         3.356    1.904    3.293   1.03e-12   1.88e+02   5.49e-15 
3    :    1.5211022975491574e-06     1.5210646798312871e-06     3.7617717870395619e-11     9.9997526943590120e-01    (3):N#+H#<->NH#+#       1.395   -0.210    3.293   4.98e+02   1.33e+01   3.74e+01 
4    :    5.4624167614019795e-06     5.4623791436841094e-06     3.7617717870395619e-11     9.9999311335631946e-01    (4):NH#+H#<->NH2#+#     1.428   -0.540    3.293   2.85e+02   2.58e-02   1.11e+04 
5    :    3.3019631687484652e-05     3.3019594069766778e-05     3.7617717870395619e-11     9.9999886074689670e-01    (5):NH2#+H#<->NH3+2#    1.760   -0.576    3.293   9.27e-01   4.51e-05   2.06e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.6426576805593422e-11	   -1.8808858935197809e-11	    3.7617717870395619e-11	
Eapp : 	                     3.293	                     3.293	                     3.293	

Elapsed time: 00:00:04.971. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.08e-16	-1.08e-16	-1.08e-16	-1.08e-16	-1.08e-16	
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: 00:00:00.047. 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-07	2.23e-07	2.23e-07	2.23e-07	2.23e-07	
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
6.20e-08	6.20e-08	6.20e-08	6.20e-08	6.20e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.08e-08	1.08e-08	1.08e-08	1.08e-08	1.08e-08	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.08e-16	-1.08e-16	-1.08e-16		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.23e-07	 2.23e-07	 2.23e-07		(3):N#+H#<->NH#+#   
   6.20e-08	 6.20e-08	 6.20e-08		(4):NH#+H#<->NH2#+# 
   1.08e-08	 1.08e-08	 1.08e-08		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.88e-01	-2.88e-01	-2.88e-01	-2.88e-01	-2.88e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.25e-08	-4.25e-08	-4.25e-08	-4.25e-08	-4.25e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.67e-07	-2.67e-07	-2.67e-07	-2.67e-07	-2.67e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.95e-04	-4.95e-04	-4.95e-04	-4.95e-04	-4.95e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
  -0.29	  -0.29	  -0.29	  -0.29	  -0.29		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
  -1.71	  -1.71	  -1.71	  -1.71	  -1.71		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.88e-01	-2.88e-01	-2.88e-01		Q_H  
  -4.25e-08	-4.25e-08	-4.25e-08		Q_N  
  -2.67e-07	-2.67e-07	-2.67e-07		Q_NH 
  -4.95e-04	-4.95e-04	-4.95e-04		Q_NH2
  -1.71e+00	-1.71e+00	-1.71e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.29	  -0.29	  -0.29		Q_H
  -1.71	  -1.71	  -1.71		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.30e-01	1.30e-01	1.30e-01	1.30e-01	1.30e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.50e-03	9.50e-03	9.50e-03	9.50e-03	9.50e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.13	   0.13	   0.13	   0.13	   0.13		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.30e-01	 1.30e-01	 1.30e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.50e-03	 9.50e-03	 9.50e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.13	   0.13	   0.13		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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    :   136/  401; Percent :  33.91%; Used Time :      00:04:02; Left Time :      00:08:02

D:\CATKINAS\Examples/result_curve/par1/data221.mat

Run the sample 222 now @ E1/eV: 0.21 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.267    0.884   -0.617    1.344    0.884    0.460    1.21e+03   3.38e+06   3.57e-04    TST     TST
(2):N2+2#<->2N#         1.868    1.448    0.420    3.372    1.448    1.924    7.88e-13   2.03e+02   3.89e-15    TST     TST
(3):N#+H#<->NH#+#       1.395    1.607   -0.211    1.395    1.607   -0.211    5.02e+02   1.31e+01   3.84e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.426    1.970   -0.544    1.426    1.970   -0.544    2.95e+02   2.46e-02   1.20e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.757    0.766    0.992    1.757    2.342   -0.584    9.70e-01   4.07e-05   2.38e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.929. Damped up, return with the residue |dy/dt| ~= 10^00001, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.272
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
Q_H      =   1.4063957135e-01
Q_N      =   1.7938488172e-08
Q_NH     =   1.1262661214e-07
Q_NH2    =   2.2038388118e-04
Q_v      =   8.5913991420e-01
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    :    6.6766132560750528e+04     6.6766132560750484e+04     4.3439238590084735e-11     9.9999999999999933e-01    (1):H2+2#<->2H#         1.344    0.460    3.310   1.21e+03   3.38e+06   3.57e-04 
2    :    1.4544914489651769e-11     6.5168292956859103e-14     1.4479746196694911e-11     4.4804864960343496e-03    (2):N2+2#<->2N#         3.372    1.924    3.310   7.88e-13   2.03e+02   3.89e-15 
3    :    1.2652582684890042e-06     1.2652293089966107e-06     2.8959492393389822e-11     9.9997711179360405e-01    (3):N#+H#<->NH#+#       1.395   -0.211    3.310   5.02e+02   1.31e+01   3.84e+01 
4    :    4.6663375771768045e-06     4.6663086176844110e-06     2.8959492393389822e-11     9.9999379395684207e-01    (4):NH#+H#<->NH2#+#     1.426   -0.544    3.310   2.95e+02   2.46e-02   1.20e+04 
5    :    3.0065702604518068e-05     3.0065673645025674e-05     2.8959492393389822e-11     9.9999903679309365e-01    (5):NH2#+H#<->NH3+2#    1.757   -0.584    3.310   9.70e-01   4.07e-05   2.38e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.3439238590084735e-11	   -1.4479746196694911e-11	    2.8959492393389822e-11	
Eapp : 	                     3.310	                     3.310	                     3.310	

Elapsed time: 00:00:02.811. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.050. 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-17	-8.26e-17	-8.26e-17	-8.26e-17	-8.26e-17	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.047. 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 ((4):NH#+H#<->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
5.59e-08	5.59e-08	5.59e-08	5.59e-08	5.59e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.09e-09	9.09e-09	9.09e-09	9.09e-09	9.09e-09	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.26e-17	-8.26e-17	-8.26e-17		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.06e-07	 2.06e-07	 2.06e-07		(3):N#+H#<->NH#+#   
   5.59e-08	 5.59e-08	 5.59e-08		(4):NH#+H#<->NH2#+# 
   9.09e-09	 9.09e-09	 9.09e-09		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.81e-01	-2.81e-01	-2.81e-01	-2.81e-01	-2.81e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.59e-08	-3.59e-08	-3.59e-08	-3.59e-08	-3.59e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-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_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
-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: 00:00:00.053. 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	
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		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
  -1.72	  -1.72	  -1.72	  -1.72	  -1.72		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.81e-01	-2.81e-01	-2.81e-01		Q_H  
  -3.59e-08	-3.59e-08	-3.59e-08		Q_N  
  -2.25e-07	-2.25e-07	-2.25e-07		Q_NH 
  -4.41e-04	-4.41e-04	-4.41e-04		Q_NH2
  -1.72e+00	-1.72e+00	-1.72e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.28	  -0.28	  -0.28		Q_H
  -1.72	  -1.72	  -1.72		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.27e-01	1.27e-01	1.27e-01	1.27e-01	1.27e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.054. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.13	   0.13	   0.13	   0.13	   0.13		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.27e-01	 1.27e-01	 1.27e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.44e-03	 9.44e-03	 9.44e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.13	   0.13	   0.13		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.062. 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    :   325/  401; Percent :  81.04%; Used Time :      00:08:51; Left Time :      00:02:06

D:\CATKINAS\Examples/result_curve/par1/data222.mat

Run the sample 223 now @ E1/eV: 0.22 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.268    0.882   -0.614    1.346    0.882    0.463    1.17e+03   3.46e+06   3.39e-04    TST     TST
(2):N2+2#<->2N#         1.883    1.443    0.440    3.387    1.443    1.944    6.02e-13   2.18e+02   2.76e-15    TST     TST
(3):N#+H#<->NH#+#       1.395    1.608   -0.213    1.395    1.608   -0.213    5.05e+02   1.28e+01   3.94e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.424    1.973   -0.549    1.424    1.973   -0.549    3.05e+02   2.36e-02   1.29e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.755    0.772    0.983    1.755    2.348   -0.593    1.02e+00   3.68e-05   2.76e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.124. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.440
Elapsed time: 00:00:00.152. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.3754601521e-01
Q_N      =   1.5152100632e-08
Q_NH     =   9.5132469054e-08
Q_NH2    =   1.9603489954e-04
Q_v      =   8.6225783961e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.5399033909582242e+04     6.5399033909582213e+04     3.3435502114309134e-11     9.9999999999999944e-01    (1):H2+2#<->2H#         1.346    0.463    3.326   1.17e+03   3.46e+06   3.39e-04 
2    :    1.1195327638213234e-11     5.0160266776855572e-14     1.1145167371436378e-11     4.4804643863787016e-03    (2):N2+2#<->2N#         3.387    1.944    3.326   6.02e-13   2.18e+02   2.76e-15 
3    :    1.0522700086290993e-06     1.0522477182943566e-06     2.2290334742872756e-11     9.9997881690577506e-01    (3):N#+H#<->NH#+#       1.395   -0.213    3.326   5.05e+02   1.28e+01   3.94e+01 
4    :    3.9856087393516017e-06     3.9855864490168592e-06     2.2290334742872756e-11     9.9999440729479472e-01    (4):NH#+H#<->NH2#+#     1.424   -0.549    3.326   3.05e+02   2.36e-02   1.29e+04 
5    :    2.7371440103723067e-05     2.7371417813388324e-05     2.2290334742872756e-11     9.9999918563529511e-01    (5):NH2#+H#<->NH3+2#    1.755   -0.593    3.326   1.02e+00   3.68e-05   2.76e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.3435502114309134e-11	   -1.1145167371436378e-11	    2.2290334742872756e-11	
Eapp : 	                     3.326	                     3.326	                     3.326	

Elapsed time: 00:00:04.963. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-17	-6.33e-17	-6.33e-17	-6.33e-17	-6.33e-17	
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: 00:00:00.055. 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-07	1.91e-07	1.91e-07	1.91e-07	1.91e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
5.03e-08	5.03e-08	5.03e-08	5.03e-08	5.03e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
7.65e-09	7.65e-09	7.65e-09	7.65e-09	7.65e-09	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.33e-17	-6.33e-17	-6.33e-17		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.91e-07	 1.91e-07	 1.91e-07		(3):N#+H#<->NH#+#   
   5.03e-08	 5.03e-08	 5.03e-08		(4):NH#+H#<->NH2#+# 
   7.65e-09	 7.65e-09	 7.65e-09		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.75e-01	-2.75e-01	-2.75e-01	-2.75e-01	-2.75e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.03e-08	-3.03e-08	-3.03e-08	-3.03e-08	-3.03e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.90e-07	-1.90e-07	-1.90e-07	-1.90e-07	-1.90e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.92e-04	-3.92e-04	-3.92e-04	-3.92e-04	-3.92e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.72e+00	-1.72e+00	-1.72e+00	-1.72e+00	-1.72e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.28	  -0.28	  -0.28	  -0.28	  -0.28		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
  -1.72	  -1.72	  -1.72	  -1.72	  -1.72		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.75e-01	-2.75e-01	-2.75e-01		Q_H  
  -3.03e-08	-3.03e-08	-3.03e-08		Q_N  
  -1.90e-07	-1.90e-07	-1.90e-07		Q_NH 
  -3.92e-04	-3.92e-04	-3.92e-04		Q_NH2
  -1.72e+00	-1.72e+00	-1.72e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.28	  -0.28	  -0.28		Q_H
  -1.72	  -1.72	  -1.72		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
1.24e-01	1.24e-01	1.24e-01	1.24e-01	1.24e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.048. 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-03	9.39e-03	9.39e-03	9.39e-03	9.39e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.12	   0.12	   0.12	   0.12	   0.12		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.24e-01	 1.24e-01	 1.24e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.39e-03	 9.39e-03	 9.39e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.12	   0.12	   0.12		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.055. 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    :    14/  401; Percent :   3.49%; Used Time :      00:00:57; Left Time :      00:27:01

D:\CATKINAS\Examples/result_curve/par1/data223.mat

Run the sample 224 now @ E1/eV: 0.23 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.270    0.881   -0.611    1.347    0.881    0.466    1.14e+03   3.54e+06   3.22e-04    TST     TST
(2):N2+2#<->2N#         1.899    1.439    0.460    3.403    1.439    1.964    4.60e-13   2.36e+02   1.95e-15    TST     TST
(3):N#+H#<->NH#+#       1.394    1.609   -0.215    1.394    1.609   -0.215    5.08e+02   1.26e+01   4.04e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.422    1.975   -0.553    1.422    1.975   -0.553    3.15e+02   2.26e-02   1.40e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.752    0.778    0.975    1.752    2.354   -0.601    1.06e+00   3.33e-05   3.19e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.949. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.260
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
Q_H      =   1.3450946873e-01
Q_N      =   1.2797475597e-08
Q_NH     =   8.0349081761e-08
Q_NH2    =   1.7436179727e-04
Q_v      =   8.6531607633e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.4049416217418977e+04     6.4049416217418948e+04     2.5731329394625203e-11     9.9999999999999956e-01    (1):H2+2#<->2H#         1.347    0.466    3.343   1.14e+03   3.54e+06   3.22e-04 
2    :    8.6157120148272801e-12     3.8602216618879050e-14     8.5771097982084010e-12     4.4804441643878359e-03    (2):N2+2#<->2N#         3.403    1.964    3.343   4.60e-13   2.36e+02   1.95e-15 
3    :    8.7499187987471416e-07     8.7497472565511772e-07     1.7154219596416802e-11     9.9998039499566682e-01    (3):N#+H#<->NH#+#       1.394   -0.215    3.343   5.08e+02   1.26e+01   4.04e+01 
4    :    3.4036268252106424e-06     3.4036096709910460e-06     1.7154219596416802e-11     9.9999496001751154e-01    (4):NH#+H#<->NH2#+#     1.422   -0.553    3.343   3.15e+02   2.26e-02   1.40e+04 
5    :    2.4914528829148067e-05     2.4914511674928473e-05     1.7154219596416802e-11     9.9999931147726240e-01    (5):NH2#+H#<->NH3+2#    1.752   -0.601    3.343   1.06e+00   3.33e-05   3.19e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.5731329394625203e-11	   -8.5771097982084010e-12	    1.7154219596416802e-11	
Eapp : 	                     3.343	                     3.343	                     3.343	

Elapsed time: 00:00:02.752. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-4.85e-17	-4.85e-17	-4.85e-17	-4.85e-17	-4.85e-17	
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: 00:00:00.051. 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-07	1.76e-07	1.76e-07	1.76e-07	1.76e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.54e-08	4.54e-08	4.54e-08	4.54e-08	4.54e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
6.44e-09	6.44e-09	6.44e-09	6.44e-09	6.44e-09	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.85e-17	-4.85e-17	-4.85e-17		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.76e-07	 1.76e-07	 1.76e-07		(3):N#+H#<->NH#+#   
   4.54e-08	 4.54e-08	 4.54e-08		(4):NH#+H#<->NH2#+# 
   6.44e-09	 6.44e-09	 6.44e-09		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.69e-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: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.56e-08	-2.56e-08	-2.56e-08	-2.56e-08	-2.56e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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 intermediate of species (Q_NH2)
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
-3.49e-04	-3.49e-04	-3.49e-04	-3.49e-04	-3.49e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.73e+00	-1.73e+00	-1.73e+00	-1.73e+00	-1.73e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.27	  -0.27	  -0.27	  -0.27	  -0.27		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
  -1.73	  -1.73	  -1.73	  -1.73	  -1.73		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.69e-01	-2.69e-01	-2.69e-01		Q_H  
  -2.56e-08	-2.56e-08	-2.56e-08		Q_N  
  -1.61e-07	-1.61e-07	-1.61e-07		Q_NH 
  -3.49e-04	-3.49e-04	-3.49e-04		Q_NH2
  -1.73e+00	-1.73e+00	-1.73e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.27	  -0.27	  -0.27		Q_H
  -1.73	  -1.73	  -1.73		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.21e-01	1.21e-01	1.21e-01	1.21e-01	1.21e-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
-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: 00:00:00.090. 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-03	9.35e-03	9.35e-03	9.35e-03	9.35e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.12	   0.12	   0.12	   0.12	   0.12		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.21e-01	 1.21e-01	 1.21e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.35e-03	 9.35e-03	 9.35e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.12	   0.12	   0.12		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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    :   366/  401; Percent :  91.27%; Used Time :      00:09:56; Left Time :      00:00:58

D:\CATKINAS\Examples/result_curve/par1/data224.mat

Run the sample 225 now @ E1/eV: 0.24 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.272    0.880   -0.608    1.349    0.880    0.469    1.11e+03   3.63e+06   3.06e-04    TST     TST
(2):N2+2#<->2N#         1.914    1.434    0.480    3.419    1.434    1.984    3.52e-13   2.54e+02   1.38e-15    TST     TST
(3):N#+H#<->NH#+#       1.394    1.610   -0.216    1.394    1.610   -0.216    5.12e+02   1.23e+01   4.14e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.420    1.978   -0.558    1.420    1.978   -0.558    3.26e+02   2.16e-02   1.51e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.749    0.783    0.966    1.749    2.359   -0.610    1.11e+00   3.01e-05   3.70e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.111. Time's up, return with the residue |dy/dt| ~= 10^-0187, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.446
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
Q_H      =   1.3152939935e-01
Q_N      =   1.0807891910e-08
Q_NH     =   6.7857559292e-08
Q_NH2    =   1.5507236956e-04
Q_v      =   8.6831544961e-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    :    6.2717579506624497e+04     6.2717579506624483e+04     1.9799164727361498e-11     9.9999999999999967e-01    (1):H2+2#<->2H#         1.349    0.469    3.360   1.11e+03   3.63e+06   3.06e-04 
2    :    6.6294242181633549e-12     2.9702642376188713e-14     6.5997215757871659e-12     4.4804256597140288e-03    (2):N2+2#<->2N#         3.419    1.984    3.360   3.52e-13   2.54e+02   1.38e-15 
3    :    7.2746349810253669e-07     7.2745029865938512e-07     1.3199443151574332e-11     9.9998185552514185e-01    (3):N#+H#<->NH#+#       1.394   -0.216    3.360   5.12e+02   1.23e+01   4.14e+01 
4    :    2.9061599662679801e-06     2.9061467668248284e-06     1.3199443151574332e-11     9.9999545811541524e-01    (4):NH#+H#<->NH2#+#     1.420   -0.558    3.360   3.26e+02   2.16e-02   1.51e+04 
5    :    2.2674514044163318e-05     2.2674500844720166e-05     1.3199443151574332e-11     9.9999941787316249e-01    (5):NH2#+H#<->NH3+2#    1.749   -0.610    3.360   1.11e+00   3.01e-05   3.70e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.9799164727361498e-11	   -6.5997215757871659e-12	    1.3199443151574332e-11	
Eapp : 	                     3.360	                     3.360	                     3.360	

Elapsed time: 00:00:04.854. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-3.72e-17	-3.72e-17	-3.72e-17	-3.72e-17	-3.72e-17	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. 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: 00:00:00.048. 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-08	4.09e-08	4.09e-08	4.09e-08	4.09e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
5.42e-09	5.42e-09	5.42e-09	5.42e-09	5.42e-09	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.72e-17	-3.72e-17	-3.72e-17		(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#+#   
   4.09e-08	 4.09e-08	 4.09e-08		(4):NH#+H#<->NH2#+# 
   5.42e-09	 5.42e-09	 5.42e-09		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.63e-01	-2.63e-01	-2.63e-01	-2.63e-01	-2.63e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-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: 00:00:00.053. 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-07	-1.36e-07	-1.36e-07	-1.36e-07	-1.36e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.10e-04	-3.10e-04	-3.10e-04	-3.10e-04	-3.10e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		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
  -1.74	  -1.74	  -1.74	  -1.74	  -1.74		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.63e-01	-2.63e-01	-2.63e-01		Q_H  
  -2.16e-08	-2.16e-08	-2.16e-08		Q_N  
  -1.36e-07	-1.36e-07	-1.36e-07		Q_NH 
  -3.10e-04	-3.10e-04	-3.10e-04		Q_NH2
  -1.74e+00	-1.74e+00	-1.74e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.26	  -0.26	  -0.26		Q_H
  -1.74	  -1.74	  -1.74		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
1.18e-01	1.18e-01	1.18e-01	1.18e-01	1.18e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.046. 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-03	9.31e-03	9.31e-03	9.31e-03	9.31e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.12	   0.12	   0.12	   0.12	   0.12		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.18e-01	 1.18e-01	 1.18e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.31e-03	 9.31e-03	 9.31e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.12	   0.12	   0.12		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.053. 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    :   214/  401; Percent :  53.36%; Used Time :      00:06:01; Left Time :      00:05:22

D:\CATKINAS\Examples/result_curve/par1/data225.mat

Run the sample 226 now @ E1/eV: 0.25 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.273    0.878   -0.605    1.351    0.878    0.472    1.08e+03   3.71e+06   2.91e-04    TST     TST
(2):N2+2#<->2N#         1.930    1.430    0.500    3.434    1.430    2.004    2.69e-13   2.74e+02   9.80e-16    TST     TST
(3):N#+H#<->NH#+#       1.393    1.611   -0.218    1.393    1.611   -0.218    5.15e+02   1.21e+01   4.25e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.418    1.981   -0.563    1.418    1.981   -0.563    3.37e+02   2.06e-02   1.63e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.747    0.789    0.958    1.747    2.365   -0.618    1.16e+00   2.72e-05   4.28e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.783. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.078
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
Q_H      =   1.2860525091e-01
Q_N      =   9.1269072203e-09
Q_NH     =   5.7303541725e-08
Q_NH2    =   1.3790607599e-04
Q_v      =   8.7125677658e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.1403789165469912e+04     6.1403789165469898e+04     1.5232222759414654e-11     9.9999999999999978e-01    (1):H2+2#<->2H#         1.351    0.472    3.376   1.08e+03   3.71e+06   2.91e-04 
2    :    5.1002588306030812e-12     2.2851244131529642e-14     5.0774075864715513e-12     4.4804087185566612e-03    (2):N2+2#<->2N#         3.434    2.004    3.376   2.69e-13   2.74e+02   9.80e-16 
3    :    6.0471429594525222e-07     6.0470414113007927e-07     1.0154815172943103e-11     9.9998320725135648e-01    (3):N#+H#<->NH#+#       1.393   -0.218    3.376   5.15e+02   1.21e+01   4.25e+01 
4    :    2.4810121544216194e-06     2.4810019996064466e-06     1.0154815172943103e-11     9.9999590698693075e-01    (4):NH#+H#<->NH2#+#     1.418   -0.563    3.376   3.37e+02   2.06e-02   1.63e+04 
5    :    2.0632653005922052e-05     2.0632642851106879e-05     1.0154815172943103e-11     9.9999950782794778e-01    (5):NH2#+H#<->NH3+2#    1.747   -0.618    3.376   1.16e+00   2.72e-05   4.28e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5232222759414654e-11	   -5.0774075864715513e-12	    1.0154815172943103e-11	
Eapp : 	                     3.376	                     3.376	                     3.376	

Elapsed time: 00:00:02.571. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.85e-17	-2.85e-17	-2.85e-17	-2.85e-17	-2.85e-17	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.049. 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 ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-08	3.68e-08	3.68e-08	3.68e-08	3.68e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.57e-09	4.57e-09	4.57e-09	4.57e-09	4.57e-09	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.85e-17	-2.85e-17	-2.85e-17		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.51e-07	 1.51e-07	 1.51e-07		(3):N#+H#<->NH#+#   
   3.68e-08	 3.68e-08	 3.68e-08		(4):NH#+H#<->NH2#+# 
   4.57e-09	 4.57e-09	 4.57e-09		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.57e-01	-2.57e-01	-2.57e-01	-2.57e-01	-2.57e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.83e-08	-1.83e-08	-1.83e-08	-1.83e-08	-1.83e-08	
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
-1.15e-07	-1.15e-07	-1.15e-07	-1.15e-07	-1.15e-07	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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_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
-1.74e+00	-1.74e+00	-1.74e+00	-1.74e+00	-1.74e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.26	  -0.26	  -0.26	  -0.26	  -0.26		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
  -1.74	  -1.74	  -1.74	  -1.74	  -1.74		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.57e-01	-2.57e-01	-2.57e-01		Q_H  
  -1.83e-08	-1.83e-08	-1.83e-08		Q_N  
  -1.15e-07	-1.15e-07	-1.15e-07		Q_NH 
  -2.76e-04	-2.76e-04	-2.76e-04		Q_NH2
  -1.74e+00	-1.74e+00	-1.74e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.26	  -0.26	  -0.26		Q_H
  -1.74	  -1.74	  -1.74		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
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_N2)
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 pressure of species (P_NH3)
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
9.28e-03	9.28e-03	9.28e-03	9.28e-03	9.28e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.11	   0.11	   0.11	   0.11	   0.11		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.15e-01	 1.15e-01	 1.15e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.28e-03	 9.28e-03	 9.28e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.11	   0.11	   0.11		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
1.52e+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    :   360/  401; Percent :  89.77%; Used Time :      00:09:45; Left Time :      00:01:08

D:\CATKINAS\Examples/result_curve/par1/data226.mat

Run the sample 227 now @ E1/eV: 0.26 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.275    0.877   -0.602    1.352    0.877    0.475    1.05e+03   3.80e+06   2.76e-04    TST     TST
(2):N2+2#<->2N#         1.946    1.426    0.520    3.450    1.426    2.024    2.05e-13   2.96e+02   6.94e-16    TST     TST
(3):N#+H#<->NH#+#       1.393    1.612   -0.219    1.393    1.612   -0.219    5.19e+02   1.19e+01   4.37e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.416    1.983   -0.567    1.416    1.983   -0.567    3.48e+02   1.98e-02   1.76e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.744    0.795    0.949    1.744    2.371   -0.627    1.22e+00   2.46e-05   4.96e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.722. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.051
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
Q_H      =   1.2573644586e-01
Q_N      =   7.7067800189e-09
Q_NH     =   4.8387293988e-08
Q_NH2    =   1.2263064150e-04
Q_v      =   8.7414086740e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.0108277734659983e+04     6.0108277734659976e+04     1.1716905435134971e-11     9.9999999999999978e-01    (1):H2+2#<->2H#         1.352    0.475    3.393   1.05e+03   3.80e+06   2.76e-04 
2    :    3.9232126804681931e-12     1.7577535423202164e-14     3.9056351450449910e-12     4.4803932019062695e-03    (2):N2+2#<->2N#         3.450    2.024    3.393   2.05e-13   2.96e+02   6.94e-16 
3    :    5.0260009206465824e-07     5.0259228079436816e-07     7.8112702900899819e-12     9.9998445827922955e-01    (3):N#+H#<->NH#+#       1.393   -0.219    3.393   5.19e+02   1.19e+01   4.37e+01 
4    :    2.1177345547046423e-06     2.1177267434343523e-06     7.8112702900899819e-12     9.9999631149698498e-01    (4):NH#+H#<->NH2#+#     1.416   -0.567    3.393   3.48e+02   1.98e-02   1.76e+04 
5    :    1.8771777438905330e-05     1.8771769627635040e-05     7.8112702900899819e-12     9.9999958388222343e-01    (5):NH2#+H#<->NH3+2#    1.744   -0.627    3.393   1.22e+00   2.46e-05   4.96e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1716905435134971e-11	   -3.9056351450449910e-12	    7.8112702900899819e-12	
Eapp : 	                     3.393	                     3.393	                     3.393	

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: 00:00:00.047. 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-17	-2.19e-17	-2.19e-17	-2.19e-17	-2.19e-17	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.40e-07	1.40e-07	1.40e-07	1.40e-07	1.40e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.32e-08	3.32e-08	3.32e-08	3.32e-08	3.32e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.85e-09	3.85e-09	3.85e-09	3.85e-09	3.85e-09	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.19e-17	-2.19e-17	-2.19e-17		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.40e-07	 1.40e-07	 1.40e-07		(3):N#+H#<->NH#+#   
   3.32e-08	 3.32e-08	 3.32e-08		(4):NH#+H#<->NH2#+# 
   3.85e-09	 3.85e-09	 3.85e-09		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.51e-01	-2.51e-01	-2.51e-01	-2.51e-01	-2.51e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.54e-08	-1.54e-08	-1.54e-08	-1.54e-08	-1.54e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-9.68e-08	-9.68e-08	-9.68e-08	-9.68e-08	-9.68e-08	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.45e-04	-2.45e-04	-2.45e-04	-2.45e-04	-2.45e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
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  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.51e-01	-2.51e-01	-2.51e-01		Q_H  
  -1.54e-08	-1.54e-08	-1.54e-08		Q_N  
  -9.68e-08	-9.68e-08	-9.68e-08		Q_NH 
  -2.45e-04	-2.45e-04	-2.45e-04		Q_NH2
  -1.75e+00	-1.75e+00	-1.75e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		Q_H
  -1.75	  -1.75	  -1.75		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.12e-01	1.12e-01	1.12e-01	1.12e-01	1.12e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.101. 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-03	9.25e-03	9.25e-03	9.25e-03	9.25e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.11	   0.11	   0.11	   0.11	   0.11		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.12e-01	 1.12e-01	 1.12e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.25e-03	 9.25e-03	 9.25e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.11	   0.11	   0.11		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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    :   326/  401; Percent :  81.29%; Used Time :      00:08:54; Left Time :      00:02:05

D:\CATKINAS\Examples/result_curve/par1/data227.mat

Run the sample 228 now @ E1/eV: 0.27 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.277    0.876   -0.599    1.354    0.876    0.478    1.02e+03   3.89e+06   2.62e-04    TST     TST
(2):N2+2#<->2N#         1.961    1.421    0.540    3.465    1.421    2.044    1.57e-13   3.19e+02   4.92e-16    TST     TST
(3):N#+H#<->NH#+#       1.393    1.613   -0.221    1.393    1.613   -0.221    5.22e+02   1.17e+01   4.48e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.414    1.986   -0.572    1.414    1.986   -0.572    3.60e+02   1.89e-02   1.90e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.742    0.801    0.941    1.742    2.377   -0.635    1.27e+00   2.22e-05   5.74e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.703. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00016.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.990
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
Q_H      =   1.2292238731e-01
Q_N      =   6.5071329430e-09
Q_NH     =   4.0855314220e-08
Q_NH2    =   1.0903901788e-04
Q_v      =   8.7696852631e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.8831246595449411e+04     5.8831246595449404e+04     9.0115027726962912e-12     9.9999999999999989e-01    (1):H2+2#<->2H#         1.354    0.478    3.409   1.02e+03   3.89e+06   2.62e-04 
2    :    3.0173531431753989e-12     1.3518885609968560e-14     3.0038342575654304e-12     4.4803789839930929e-03    (2):N2+2#<->2N#         3.465    2.044    3.409   1.57e-13   3.19e+02   4.92e-16 
3    :    4.1766646697283645e-07     4.1766045930432133e-07     6.0076685151308608e-12     9.9998561611000603e-01    (3):N#+H#<->NH#+#       1.393   -0.221    3.409   5.22e+02   1.17e+01   4.48e+01 
4    :    1.8073773292533858e-06     1.8073713215848706e-06     6.0076685151308608e-12     9.9999667602972664e-01    (4):NH#+H#<->NH2#+#     1.414   -0.572    3.409   3.60e+02   1.89e-02   1.90e+04 
5    :    1.7076166377654723e-05     1.7076160369986209e-05     6.0076685151308608e-12     9.9999964818400211e-01    (5):NH2#+H#<->NH3+2#    1.742   -0.635    3.409   1.27e+00   2.22e-05   5.74e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.0115027726962912e-12	   -3.0038342575654304e-12	    6.0076685151308608e-12	
Eapp : 	                     3.409	                     3.409	                     3.409	

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: 00:00:00.065. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.67e-17	-1.67e-17	-1.67e-17	-1.67e-17	-1.67e-17	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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
1.29e-07	1.29e-07	1.29e-07	1.29e-07	1.29e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.99e-08	2.99e-08	2.99e-08	2.99e-08	2.99e-08	
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
3.24e-09	3.24e-09	3.24e-09	3.24e-09	3.24e-09	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.67e-17	-1.67e-17	-1.67e-17		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.29e-07	 1.29e-07	 1.29e-07		(3):N#+H#<->NH#+#   
   2.99e-08	 2.99e-08	 2.99e-08		(4):NH#+H#<->NH2#+# 
   3.24e-09	 3.24e-09	 3.24e-09		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.46e-01	-2.46e-01	-2.46e-01	-2.46e-01	-2.46e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.30e-08	-1.30e-08	-1.30e-08	-1.30e-08	-1.30e-08	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-8.17e-08	-8.17e-08	-8.17e-08	-8.17e-08	-8.17e-08	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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_v)
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
-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	-1.75e+00	
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  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.75	  -1.75	  -1.75	  -1.75	  -1.75		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.46e-01	-2.46e-01	-2.46e-01		Q_H  
  -1.30e-08	-1.30e-08	-1.30e-08		Q_N  
  -8.17e-08	-8.17e-08	-8.17e-08		Q_NH 
  -2.18e-04	-2.18e-04	-2.18e-04		Q_NH2
  -1.75e+00	-1.75e+00	-1.75e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.25	  -0.25	  -0.25		Q_H
  -1.75	  -1.75	  -1.75		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.09e-01	1.09e-01	1.09e-01	1.09e-01	1.09e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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
9.22e-03	9.22e-03	9.22e-03	9.22e-03	9.22e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.11	   0.11	   0.11	   0.11	   0.11		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.09e-01	 1.09e-01	 1.09e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.22e-03	 9.22e-03	 9.22e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.11	   0.11	   0.11		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.52e+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    :    57/  401; Percent :  14.21%; Used Time :      00:02:04; Left Time :      00:12:44

D:\CATKINAS\Examples/result_curve/par1/data228.mat

Run the sample 229 now @ E1/eV: 0.28 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.278    0.874   -0.596    1.355    0.874    0.481    9.92e+02   3.99e+06   2.49e-04    TST     TST
(2):N2+2#<->2N#         1.977    1.417    0.560    3.481    1.417    2.064    1.20e-13   3.44e+02   3.48e-16    TST     TST
(3):N#+H#<->NH#+#       1.392    1.614   -0.222    1.392    1.614   -0.222    5.26e+02   1.14e+01   4.60e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.412    1.988   -0.576    1.412    1.988   -0.576    3.72e+02   1.81e-02   2.06e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.739    0.807    0.932    1.739    2.383   -0.644    1.33e+00   2.01e-05   6.64e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.762. Damped up, return with the residue |dy/dt| ~= 10^00001, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.071
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
Q_H      =   1.2016246095e-01
Q_N      =   5.4938206296e-09
Q_NH     =   3.4493226214e-08
Q_NH2    =   9.6946668256e-05
Q_v      =   8.7974055239e-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    :    5.7572867568856018e+04     5.7572867568856011e+04     6.9297498827662477e-12     9.9999999999999989e-01    (1):H2+2#<->2H#         1.355    0.481    3.426   9.92e+02   3.99e+06   2.49e-04 
2    :    2.3203124766044089e-12     1.0395849015659750e-14     2.3099166275887494e-12     4.4803659509141799e-03    (2):N2+2#<->2N#         3.481    2.064    3.426   1.20e-13   3.44e+02   3.48e-16 
3    :    3.4703458222961994e-07     3.4702996239636475e-07     4.6198332551774987e-12     9.9998668768620835e-01    (3):N#+H#<->NH#+#       1.392   -0.222    3.426   5.26e+02   1.14e+01   4.60e+01 
4    :    1.5422763595450392e-06     1.5422717397117839e-06     4.6198332551774987e-12     9.9999700453603757e-01    (4):NH#+H#<->NH2#+#     1.412   -0.576    3.426   3.72e+02   1.81e-02   2.06e+04 
5    :    1.5531428682526049e-05     1.5531424062692792e-05     4.6198332551774987e-12     9.9999970254936943e-01    (5):NH2#+H#<->NH3+2#    1.739   -0.644    3.426   1.33e+00   2.01e-05   6.64e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.9297498827662477e-12	   -2.3099166275887494e-12	    4.6198332551774987e-12	
Eapp : 	                     3.426	                     3.426	                     3.426	

Elapsed time: 00:00:02.572. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.28e-17	-1.28e-17	-1.28e-17	-1.28e-17	-1.28e-17	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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
1.20e-07	1.20e-07	1.20e-07	1.20e-07	1.20e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.70e-08	2.70e-08	2.70e-08	2.70e-08	2.70e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.74e-09	2.74e-09	2.74e-09	2.74e-09	2.74e-09	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.28e-17	-1.28e-17	-1.28e-17		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.20e-07	 1.20e-07	 1.20e-07		(3):N#+H#<->NH#+#   
   2.70e-08	 2.70e-08	 2.70e-08		(4):NH#+H#<->NH2#+# 
   2.74e-09	 2.74e-09	 2.74e-09		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.40e-01	-2.40e-01	-2.40e-01	-2.40e-01	-2.40e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.10e-08	-1.10e-08	-1.10e-08	-1.10e-08	-1.10e-08	
Calculate the degree of rate control of intermediate of species (Q_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
-6.90e-08	-6.90e-08	-6.90e-08	-6.90e-08	-6.90e-08	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.94e-04	-1.94e-04	-1.94e-04	-1.94e-04	-1.94e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.76e+00	-1.76e+00	-1.76e+00	-1.76e+00	-1.76e+00	
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  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.76	  -1.76	  -1.76	  -1.76	  -1.76		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.40e-01	-2.40e-01	-2.40e-01		Q_H  
  -1.10e-08	-1.10e-08	-1.10e-08		Q_N  
  -6.90e-08	-6.90e-08	-6.90e-08		Q_NH 
  -1.94e-04	-1.94e-04	-1.94e-04		Q_NH2
  -1.76e+00	-1.76e+00	-1.76e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.24	  -0.24	  -0.24		Q_H
  -1.76	  -1.76	  -1.76		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
1.07e-01	1.07e-01	1.07e-01	1.07e-01	1.07e-01	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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: 00:00:00.047. 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-03	9.19e-03	9.19e-03	9.19e-03	9.19e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.11	   0.11	   0.11	   0.11	   0.11		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.07e-01	 1.07e-01	 1.07e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.19e-03	 9.19e-03	 9.19e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.11	   0.11	   0.11		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.050. 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    :    85/  401; Percent :  21.19%; Used Time :      00:02:44; Left Time :      00:10:23

D:\CATKINAS\Examples/result_curve/par1/data229.mat

Run the sample 230 now @ E1/eV: 0.29 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.280    0.873   -0.593    1.357    0.873    0.484    9.65e+02   4.08e+06   2.36e-04    TST     TST
(2):N2+2#<->2N#         1.992    1.412    0.580    3.497    1.412    2.084    9.16e-14   3.72e+02   2.47e-16    TST     TST
(3):N#+H#<->NH#+#       1.392    1.615   -0.224    1.392    1.615   -0.224    5.29e+02   1.12e+01   4.72e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.410    1.991   -0.581    1.410    1.991   -0.581    3.85e+02   1.73e-02   2.22e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.736    0.813    0.923    1.736    2.389   -0.652    1.40e+00   1.81e-05   7.69e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.815. Damped up, return with the residue |dy/dt| ~= 10^00001, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.083
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
Q_H      =   1.1745603682e-01
Q_N      =   4.6379709616e-09
Q_NH     =   2.9119760363e-08
Q_NH2    =   8.6189140529e-05
Q_v      =   8.8245774028e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.6333284434263347e+04     5.6333284434263340e+04     5.3281359790084785e-12     9.9999999999999989e-01    (1):H2+2#<->2H#         1.357    0.484    3.443   9.65e+02   4.08e+06   2.36e-04 
2    :    1.7840384501413635e-12     7.9931238052040051e-15     1.7760453263361596e-12     4.4803539994166868e-03    (2):N2+2#<->2N#         3.497    2.084    3.443   9.16e-14   3.72e+02   2.47e-16 
3    :    2.8830578354012085e-07     2.8830223144946819e-07     3.5520906526723193e-12     9.9998767943324252e-01    (3):N#+H#<->NH#+#       1.392   -0.224    3.443   5.29e+02   1.12e+01   4.72e+01 
4    :    1.3158700192157964e-06     1.3158664671251438e-06     3.5520906526723193e-12     9.9999730057634817e-01    (4):NH#+H#<->NH2#+#     1.410   -0.581    3.443   3.85e+02   1.73e-02   2.22e+04 
5    :    1.4124394566935281e-05     1.4124391014844629e-05     3.5520906526723193e-12     9.9999974851377627e-01    (5):NH2#+H#<->NH3+2#    1.736   -0.652    3.443   1.40e+00   1.81e-05   7.69e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.3281359790084785e-12	   -1.7760453263361596e-12	    3.5520906526723193e-12	
Eapp : 	                     3.443	                     3.443	                     3.443	

Elapsed time: 00:00:02.501. Try numeric 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
-9.82e-18	-9.82e-18	-9.82e-18	-9.82e-18	-9.82e-18	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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
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 ((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
2.43e-08	2.43e-08	2.43e-08	2.43e-08	2.43e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
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		(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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.82e-18	-9.82e-18	-9.82e-18		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.11e-07	 1.11e-07	 1.11e-07		(3):N#+H#<->NH#+#   
   2.43e-08	 2.43e-08	 2.43e-08		(4):NH#+H#<->NH2#+# 
   2.31e-09	 2.31e-09	 2.31e-09		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.35e-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: 00:00:00.052. 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-09	-9.28e-09	-9.28e-09	-9.28e-09	-9.28e-09	
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
-5.82e-08	-5.82e-08	-5.82e-08	-5.82e-08	-5.82e-08	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.72e-04	-1.72e-04	-1.72e-04	-1.72e-04	-1.72e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.76e+00	-1.76e+00	-1.76e+00	-1.76e+00	-1.76e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		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
  -1.76	  -1.76	  -1.76	  -1.76	  -1.76		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.35e-01	-2.35e-01	-2.35e-01		Q_H  
  -9.28e-09	-9.28e-09	-9.28e-09		Q_N  
  -5.82e-08	-5.82e-08	-5.82e-08		Q_NH 
  -1.72e-04	-1.72e-04	-1.72e-04		Q_NH2
  -1.76e+00	-1.76e+00	-1.76e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_H
  -1.76	  -1.76	  -1.76		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.04e-01	1.04e-01	1.04e-01	1.04e-01	1.04e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.17e-03	9.17e-03	9.17e-03	9.17e-03	9.17e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.10	   0.10	   0.10	   0.10	   0.10		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.04e-01	 1.04e-01	 1.04e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.17e-03	 9.17e-03	 9.17e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.10	   0.10	   0.10		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.053. 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    :   318/  401; Percent :  79.30%; Used Time :      00:08:42; Left Time :      00:02:19

D:\CATKINAS\Examples/result_curve/par1/data230.mat

Run the sample 231 now @ E1/eV: 0.3 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.281    0.871   -0.590    1.359    0.871    0.487    9.38e+02   4.18e+06   2.24e-04    TST     TST
(2):N2+2#<->2N#         2.008    1.408    0.600    3.512    1.408    2.104    7.00e-14   4.01e+02   1.75e-16    TST     TST
(3):N#+H#<->NH#+#       1.392    1.617   -0.225    1.392    1.617   -0.225    5.33e+02   1.10e+01   4.84e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.408    1.993   -0.585    1.408    1.993   -0.585    3.98e+02   1.66e-02   2.40e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.734    0.819    0.915    1.734    2.395   -0.661    1.46e+00   1.64e-05   8.91e+04    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.039. Damped up, return with the residue |dy/dt| ~= 10^00001, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.382
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
Q_H      =   1.1480247098e-01
Q_N      =   3.9151732672e-09
Q_NH     =   2.4581657133e-08
Q_NH2    =   7.6619899663e-05
Q_v      =   8.8512088063e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.5112614374634984e+04     5.5112614374634984e+04     4.0961114814024717e-12     9.9999999999999989e-01    (1):H2+2#<->2H#         1.359    0.487    3.459   9.38e+02   4.18e+06   2.24e-04 
2    :    1.3715153530614299e-12     6.1448592606061729e-15     1.3653704938008237e-12     4.4803430358179488e-03    (2):N2+2#<->2N#         3.512    2.104    3.459   7.00e-14   4.01e+02   1.75e-16 
3    :    2.3948191974355564e-07     2.3947918900256804e-07     2.7307409876016474e-12     9.9998859729790657e-01    (3):N#+H#<->NH#+#       1.392   -0.225    3.459   5.33e+02   1.10e+01   4.84e+01 
4    :    1.1225418129077018e-06     1.1225390821667142e-06     2.7307409876016474e-12     9.9999756735922329e-01    (4):NH#+H#<->NH2#+#     1.408   -0.585    3.459   3.98e+02   1.66e-02   2.40e+04 
5    :    1.2843015509512617e-05     1.2843012778771629e-05     2.7307409876016474e-12     9.9999978737540374e-01    (5):NH2#+H#<->NH3+2#    1.734   -0.661    3.459   1.46e+00   1.64e-05   8.91e+04 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.0961114814024717e-12	   -1.3653704938008237e-12	    2.7307409876016474e-12	
Eapp : 	                     3.459	                     3.459	                     3.459	

Elapsed time: 00:00:02.854. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-7.52e-18	-7.52e-18	-7.52e-18	-7.52e-18	-7.52e-18	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.051. 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-07	1.03e-07	1.03e-07	1.03e-07	1.03e-07	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.19e-08	2.19e-08	2.19e-08	2.19e-08	2.19e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.95e-09	1.95e-09	1.95e-09	1.95e-09	1.95e-09	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.52e-18	-7.52e-18	-7.52e-18		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.03e-07	 1.03e-07	 1.03e-07		(3):N#+H#<->NH#+#   
   2.19e-08	 2.19e-08	 2.19e-08		(4):NH#+H#<->NH2#+# 
   1.95e-09	 1.95e-09	 1.95e-09		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.30e-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: 00:00:00.048. 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-09	-7.83e-09	-7.83e-09	-7.83e-09	-7.83e-09	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.92e-08	-4.92e-08	-4.92e-08	-4.92e-08	-4.92e-08	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.53e-04	-1.53e-04	-1.53e-04	-1.53e-04	-1.53e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.77e+00	-1.77e+00	-1.77e+00	-1.77e+00	-1.77e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.23	  -0.23	  -0.23	  -0.23	  -0.23		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
  -1.77	  -1.77	  -1.77	  -1.77	  -1.77		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.30e-01	-2.30e-01	-2.30e-01		Q_H  
  -7.83e-09	-7.83e-09	-7.83e-09		Q_N  
  -4.92e-08	-4.92e-08	-4.92e-08		Q_NH 
  -1.53e-04	-1.53e-04	-1.53e-04		Q_NH2
  -1.77e+00	-1.77e+00	-1.77e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.23	  -0.23	  -0.23		Q_H
  -1.77	  -1.77	  -1.77		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.01e-01	1.01e-01	1.01e-01	1.01e-01	1.01e-01	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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
9.15e-03	9.15e-03	9.15e-03	9.15e-03	9.15e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.10	   0.10	   0.10	   0.10	   0.10		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.01e-01	 1.01e-01	 1.01e-01		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.15e-03	 9.15e-03	 9.15e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.10	   0.10	   0.10		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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	
   1.53	   1.53	   1.53	   1.53	   1.53		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e+00	 1.53e+00	 1.53e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.53	   1.53	   1.53		E1

    
Progress : [==============================================================>>                                    ]
Ratio    :   250/  401; Percent :  62.34%; Used Time :      00:06:58; Left Time :      00:04:18

D:\CATKINAS\Examples/result_curve/par1/data231.mat

Run the sample 232 now @ E1/eV: 0.31 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.283    0.870   -0.587    1.360    0.870    0.490    9.12e+02   4.28e+06   2.13e-04    TST     TST
(2):N2+2#<->2N#         2.024    1.404    0.620    3.528    1.404    2.124    5.35e-14   4.32e+02   1.24e-16    TST     TST
(3):N#+H#<->NH#+#       1.391    1.618   -0.227    1.391    1.618   -0.227    5.36e+02   1.08e+01   4.97e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.407    1.996   -0.590    1.407    1.996   -0.590    4.11e+02   1.58e-02   2.60e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.731    0.825    0.906    1.731    2.400   -0.669    1.53e+00   1.48e-05   1.03e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.654. Damped up, return with the residue |dy/dt| ~= 10^00001, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.952
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
Q_H      =   1.1220110703e-01
Q_N      =   3.3047910443e-09
Q_NH     =   2.0749352279e-08
Q_NH2    =   6.8108391479e-05
Q_v      =   8.8773076053e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.3910949354622797e+04     5.3910949354622790e+04     3.1485330916405772e-12     9.9999999999999989e-01    (1):H2+2#<->2H#         1.360    0.490    3.476   9.12e+02   4.28e+06   2.13e-04 
2    :    1.0542343514751992e-12     4.7233209283400949e-15     1.0495110305468591e-12     4.4803329750455504e-03    (2):N2+2#<->2N#         3.528    2.124    3.476   5.35e-14   4.32e+02   1.24e-16 
3    :    1.9889880656989470e-07     1.9889670754783360e-07     2.0990220610937183e-12     9.9998944678403412e-01    (3):N#+H#<->NH#+#       1.391   -0.227    3.476   5.36e+02   1.08e+01   4.97e+01 
4    :    9.5748527082577208e-07     9.5748317180371101e-07     2.0990220610937183e-12     9.9999780777613501e-01    (4):NH#+H#<->NH2#+#     1.407   -0.590    3.476   4.11e+02   1.58e-02   2.60e+04 
5    :    1.1676271959358260e-05     1.1676269860336198e-05     2.0990220610937183e-12     9.9999982023182843e-01    (5):NH2#+H#<->NH3+2#    1.731   -0.669    3.476   1.53e+00   1.48e-05   1.03e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.1485330916405772e-12	   -1.0495110305468591e-12	    2.0990220610937183e-12	
Eapp : 	                     3.476	                     3.476	                     3.476	

Elapsed time: 00:00:02.514. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-5.76e-18	-5.76e-18	-5.76e-18	-5.76e-18	-5.76e-18	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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
9.50e-08	9.50e-08	9.50e-08	9.50e-08	9.50e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.97e-08	1.97e-08	1.97e-08	1.97e-08	1.97e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.64e-09	1.64e-09	1.64e-09	1.64e-09	1.64e-09	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.76e-18	-5.76e-18	-5.76e-18		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   9.50e-08	 9.50e-08	 9.50e-08		(3):N#+H#<->NH#+#   
   1.97e-08	 1.97e-08	 1.97e-08		(4):NH#+H#<->NH2#+# 
   1.64e-09	 1.64e-09	 1.64e-09		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-6.61e-09	-6.61e-09	-6.61e-09	-6.61e-09	-6.61e-09	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.15e-08	-4.15e-08	-4.15e-08	-4.15e-08	-4.15e-08	
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
-1.36e-04	-1.36e-04	-1.36e-04	-1.36e-04	-1.36e-04	
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
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		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
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.24e-01	-2.24e-01	-2.24e-01		Q_H  
  -6.61e-09	-6.61e-09	-6.61e-09		Q_N  
  -4.15e-08	-4.15e-08	-4.15e-08		Q_NH 
  -1.36e-04	-1.36e-04	-1.36e-04		Q_NH2
  -1.78e+00	-1.78e+00	-1.78e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.22	  -0.22	  -0.22		Q_H
  -1.78	  -1.78	  -1.78		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
9.86e-02	9.86e-02	9.86e-02	9.86e-02	9.86e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.14e-03	9.14e-03	9.14e-03	9.14e-03	9.14e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.10	   0.10	   0.10	   0.10	   0.10		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.86e-02	 9.86e-02	 9.86e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.14e-03	 9.14e-03	 9.14e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.10	   0.10	   0.10		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.53e+00	1.53e+00	1.53e+00	1.53e+00	1.53e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.53	   1.53	   1.53	   1.53	   1.53		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e+00	 1.53e+00	 1.53e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.53	   1.53	   1.53		E1

    
Progress : [========>>                                                                                          ]
Ratio    :    35/  401; Percent :   8.72%; Used Time :      00:01:29; Left Time :      00:15:59

D:\CATKINAS\Examples/result_curve/par1/data232.mat

Run the sample 233 now @ E1/eV: 0.32 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.285    0.869   -0.584    1.362    0.869    0.493    8.87e+02   4.39e+06   2.02e-04    TST     TST
(2):N2+2#<->2N#         2.039    1.399    0.640    3.543    1.399    2.144    4.09e-14   4.67e+02   8.76e-17    TST     TST
(3):N#+H#<->NH#+#       1.391    1.619   -0.228    1.391    1.619   -0.228    5.40e+02   1.06e+01   5.10e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.405    1.999   -0.594    1.405    1.999   -0.594    4.25e+02   1.52e-02   2.81e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.728    0.830    0.898    1.728    2.406   -0.678    1.60e+00   1.34e-05   1.19e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.900. Damped up, return with the residue |dy/dt| ~= 10^00001, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.190
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
Q_H      =   1.0965127759e-01
Q_N      =   2.7893801864e-09
Q_NH     =   1.7513324400e-08
Q_NH2    =   6.0538313601e-05
Q_v      =   8.9028816379e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.2728357437027342e+04     5.2728357437027342e+04     2.4198366623917601e-12     1.0000000000000000e+00    (1):H2+2#<->2H#         1.362    0.493    3.492   8.87e+02   4.39e+06   2.02e-04 
2    :    8.1024236891769324e-13     3.6301481204397887e-15     8.0661222079725344e-13     4.4803237397827928e-03    (2):N2+2#<->2N#         3.543    2.144    3.492   4.09e-14   4.67e+02   8.76e-17 
3    :    1.6517068126738233e-07     1.6516906804294073e-07     1.6132244415945069e-12     9.9999023298548373e-01    (3):N#+H#<->NH#+#       1.391   -0.228    3.492   5.40e+02   1.06e+01   5.10e+01 
4    :    8.1658798560393203e-07     8.1658637237949040e-07     1.6132244415945069e-12     9.9999802443279839e-01    (4):NH#+H#<->NH2#+#     1.405   -0.594    3.492   4.25e+02   1.52e-02   2.81e+04 
5    :    1.0614088276835874e-05     1.0614086663611433e-05     1.6132244415945069e-12     9.9999984801102082e-01    (5):NH2#+H#<->NH3+2#    1.728   -0.678    3.492   1.60e+00   1.34e-05   1.19e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.4198366623917601e-12	   -8.0661222079725344e-13	    1.6132244415945069e-12	
Eapp : 	                     3.492	                     3.492	                     3.492	

Elapsed time: 00:00:02.593. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-4.41e-18	-4.41e-18	-4.41e-18	-4.41e-18	-4.41e-18	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.048. 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-08	8.79e-08	8.79e-08	8.79e-08	8.79e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.78e-08	1.78e-08	1.78e-08	1.78e-08	1.78e-08	
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
1.39e-09	1.39e-09	1.39e-09	1.39e-09	1.39e-09	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.41e-18	-4.41e-18	-4.41e-18		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   8.79e-08	 8.79e-08	 8.79e-08		(3):N#+H#<->NH#+#   
   1.78e-08	 1.78e-08	 1.78e-08		(4):NH#+H#<->NH2#+# 
   1.39e-09	 1.39e-09	 1.39e-09		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.19e-01	-2.19e-01	-2.19e-01	-2.19e-01	-2.19e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.58e-09	-5.58e-09	-5.58e-09	-5.58e-09	-5.58e-09	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.50e-08	-3.50e-08	-3.50e-08	-3.50e-08	-3.50e-08	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.21e-04	-1.21e-04	-1.21e-04	-1.21e-04	-1.21e-04	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	-1.78e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.22	  -0.22	  -0.22	  -0.22	  -0.22		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
  -1.78	  -1.78	  -1.78	  -1.78	  -1.78		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.19e-01	-2.19e-01	-2.19e-01		Q_H  
  -5.58e-09	-5.58e-09	-5.58e-09		Q_N  
  -3.50e-08	-3.50e-08	-3.50e-08		Q_NH 
  -1.21e-04	-1.21e-04	-1.21e-04		Q_NH2
  -1.78e+00	-1.78e+00	-1.78e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.22	  -0.22	  -0.22		Q_H
  -1.78	  -1.78	  -1.78		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
9.61e-02	9.61e-02	9.61e-02	9.61e-02	9.61e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 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
9.12e-03	9.12e-03	9.12e-03	9.12e-03	9.12e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.10	   0.10	   0.10	   0.10	   0.10		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.61e-02	 9.61e-02	 9.61e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.12e-03	 9.12e-03	 9.12e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.10	   0.10	   0.10		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.050. 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	
   1.53	   1.53	   1.53	   1.53	   1.53		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e+00	 1.53e+00	 1.53e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.53	   1.53	   1.53		E1

    
Progress : [==========================================================================>>                        ]
Ratio    :   298/  401; Percent :  74.31%; Used Time :      00:08:14; Left Time :      00:02:54

D:\CATKINAS\Examples/result_curve/par1/data233.mat

Run the sample 234 now @ E1/eV: 0.33 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.286    0.867   -0.581    1.364    0.867    0.496    8.63e+02   4.49e+06   1.92e-04    TST     TST
(2):N2+2#<->2N#         2.055    1.395    0.660    3.559    1.395    2.164    3.12e-14   5.03e+02   6.21e-17    TST     TST
(3):N#+H#<->NH#+#       1.390    1.620   -0.230    1.390    1.620   -0.230    5.44e+02   1.04e+01   5.23e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.403    2.001   -0.599    1.403    2.001   -0.599    4.40e+02   1.45e-02   3.03e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.726    0.836    0.889    1.726    2.412   -0.686    1.67e+00   1.21e-05   1.38e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.788. Damped up, return with the residue |dy/dt| ~= 10^00001, |dlog(y)/dt| ~= 10^00015.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.078
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
Q_H      =   1.0715230565e-01
Q_N      =   2.3541965820e-09
Q_NH     =   1.4781003552e-08
Q_NH2    =   5.3806071657e-05
Q_v      =   8.9279387114e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.1564884042349520e+04     5.1564884042349520e+04     1.8595436704545057e-12     1.0000000000000000e+00    (1):H2+2#<->2H#         1.364    0.496    3.509   8.63e+02   4.49e+06   1.92e-04 
2    :    6.2263750245501686e-13     2.7896123035150091e-15     6.1984789015150183e-13     4.4803152597069074e-03    (2):N2+2#<->2N#         3.559    2.164    3.509   3.12e-14   5.03e+02   6.21e-17 
3    :    1.3714384438157049e-07     1.3714260468579019e-07     1.2396957803030037e-12     9.9999096061667303e-01    (3):N#+H#<->NH#+#       1.390   -0.230    3.509   5.44e+02   1.04e+01   5.23e+01 
4    :    6.9633210781945865e-07     6.9633086812367831e-07     1.2396957803030037e-12     9.9999821967741198e-01    (4):NH#+H#<->NH2#+#     1.403   -0.599    3.509   4.40e+02   1.45e-02   3.03e+04 
5    :    9.6472543857647225e-06     9.6472531460689426e-06     1.2396957803030037e-12     9.9999987149755454e-01    (5):NH2#+H#<->NH3+2#    1.726   -0.686    3.509   1.67e+00   1.21e-05   1.38e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.8595436704545057e-12	   -6.1984789015150183e-13	    1.2396957803030037e-12	
Eapp : 	                     3.509	                     3.509	                     3.509	

Elapsed time: 00:00:02.583. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-3.38e-18	-3.38e-18	-3.38e-18	-3.38e-18	-3.38e-18	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.052. 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-08	8.14e-08	8.14e-08	8.14e-08	8.14e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.60e-08	1.60e-08	1.60e-08	1.60e-08	1.60e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.17e-09	1.17e-09	1.17e-09	1.17e-09	1.17e-09	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.38e-18	-3.38e-18	-3.38e-18		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   8.14e-08	 8.14e-08	 8.14e-08		(3):N#+H#<->NH#+#   
   1.60e-08	 1.60e-08	 1.60e-08		(4):NH#+H#<->NH2#+# 
   1.17e-09	 1.17e-09	 1.17e-09		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.14e-01	-2.14e-01	-2.14e-01	-2.14e-01	-2.14e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.71e-09	-4.71e-09	-4.71e-09	-4.71e-09	-4.71e-09	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.96e-08	-2.96e-08	-2.96e-08	-2.96e-08	-2.96e-08	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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_v)
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
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		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
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.14e-01	-2.14e-01	-2.14e-01		Q_H  
  -4.71e-09	-4.71e-09	-4.71e-09		Q_N  
  -2.96e-08	-2.96e-08	-2.96e-08		Q_NH 
  -1.08e-04	-1.08e-04	-1.08e-04		Q_NH2
  -1.79e+00	-1.79e+00	-1.79e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.21	  -0.21	  -0.21		Q_H
  -1.79	  -1.79	  -1.79		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
9.36e-02	9.36e-02	9.36e-02	9.36e-02	9.36e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.11e-03	9.11e-03	9.11e-03	9.11e-03	9.11e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.09	   0.09	   0.09	   0.09	   0.09		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.36e-02	 9.36e-02	 9.36e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.11e-03	 9.11e-03	 9.11e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.09	   0.09	   0.09		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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	
   1.53	   1.53	   1.53	   1.53	   1.53		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e+00	 1.53e+00	 1.53e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.53	   1.53	   1.53		E1

    
Progress : [=======================================================================================>>           ]
Ratio    :   350/  401; Percent :  87.28%; Used Time :      00:09:31; Left Time :      00:01:24

D:\CATKINAS\Examples/result_curve/par1/data234.mat

Run the sample 235 now @ E1/eV: 0.34 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.288    0.866   -0.578    1.365    0.866    0.499    8.39e+02   4.60e+06   1.82e-04    TST     TST
(2):N2+2#<->2N#         2.070    1.390    0.680    3.575    1.390    2.184    2.39e-14   5.43e+02   4.40e-17    TST     TST
(3):N#+H#<->NH#+#       1.390    1.621   -0.231    1.390    1.621   -0.231    5.47e+02   1.02e+01   5.37e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.401    2.004   -0.603    1.401    2.004   -0.603    4.55e+02   1.39e-02   3.28e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.723    0.842    0.881    1.723    2.418   -0.695    1.75e+00   1.09e-05   1.60e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.865. Damped up, return with the residue |dy/dt| ~= 10^00002, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.142
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   1.0470350580e-01
Q_N      =   1.9867794089e-09
Q_NH     =   1.2474155090e-08
Q_NH2    =   4.7819401142e-05
Q_v      =   8.9524866033e-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    :    5.0420553155545342e+04     5.0420553155545342e+04     1.4287968005515458e-12     1.0000000000000000e+00    (1):H2+2#<->2H#         1.365    0.499    3.525   8.39e+02   4.60e+06   1.82e-04 
2    :    4.7840901968886294e-13     2.1434195050144118e-15     4.7626560018384860e-13     4.4803074708089771e-03    (2):N2+2#<->2N#         3.575    2.184    3.525   2.39e-14   5.43e+02   4.40e-17 
3    :    1.1385797874147239e-07     1.1385702621027202e-07     9.5253120036769720e-13     9.9999163404083846e-01    (3):N#+H#<->NH#+#       1.390   -0.231    3.525   5.47e+02   1.02e+01   5.37e+01 
4    :    5.9370898792289768e-07     5.9370803539169732e-07     9.5253120036769720e-13     9.9999839562610682e-01    (4):NH#+H#<->NH2#+#     1.401   -0.603    3.525   4.55e+02   1.39e-02   3.28e+04 
5    :    8.7673536452685708e-06     8.7673526927373702e-06     9.5253120036769720e-13     9.9999989135476464e-01    (5):NH2#+H#<->NH3+2#    1.723   -0.695    3.525   1.75e+00   1.09e-05   1.60e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4287968005515458e-12	   -4.7626560018384860e-13	    9.5253120036769720e-13	
Eapp : 	                     3.525	                     3.525	                     3.525	

Elapsed time: 00:00:02.554. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.58e-18	-2.58e-18	-2.58e-18	-2.58e-18	-2.58e-18	
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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.53e-08	7.53e-08	7.53e-08	7.53e-08	7.53e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.041. 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-08	1.44e-08	1.44e-08	1.44e-08	1.44e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.041. 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-10	9.88e-10	9.88e-10	9.88e-10	9.88e-10	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.58e-18	-2.58e-18	-2.58e-18		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   7.53e-08	 7.53e-08	 7.53e-08		(3):N#+H#<->NH#+#   
   1.44e-08	 1.44e-08	 1.44e-08		(4):NH#+H#<->NH2#+# 
   9.88e-10	 9.88e-10	 9.88e-10		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.09e-01	-2.09e-01	-2.09e-01	-2.09e-01	-2.09e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.040. 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-09	-3.97e-09	-3.97e-09	-3.97e-09	-3.97e-09	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.49e-08	-2.49e-08	-2.49e-08	-2.49e-08	-2.49e-08	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-9.56e-05	-9.56e-05	-9.56e-05	-9.56e-05	-9.56e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	-1.79e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.21	  -0.21	  -0.21	  -0.21	  -0.21		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
  -1.79	  -1.79	  -1.79	  -1.79	  -1.79		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.09e-01	-2.09e-01	-2.09e-01		Q_H  
  -3.97e-09	-3.97e-09	-3.97e-09		Q_N  
  -2.49e-08	-2.49e-08	-2.49e-08		Q_NH 
  -9.56e-05	-9.56e-05	-9.56e-05		Q_NH2
  -1.79e+00	-1.79e+00	-1.79e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.21	  -0.21	  -0.21		Q_H
  -1.79	  -1.79	  -1.79		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
9.12e-02	9.12e-02	9.12e-02	9.12e-02	9.12e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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
9.10e-03	9.10e-03	9.10e-03	9.10e-03	9.10e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.09	   0.09	   0.09	   0.09	   0.09		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.12e-02	 9.12e-02	 9.12e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.10e-03	 9.10e-03	 9.10e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.09	   0.09	   0.09		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.53e+00	1.53e+00	1.53e+00	1.53e+00	1.53e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.53	   1.53	   1.53	   1.53	   1.53		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e+00	 1.53e+00	 1.53e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.53	   1.53	   1.53		E1

    
Progress : [================================================================================================>>  ]
Ratio    :   387/  401; Percent :  96.50%; Used Time :      00:10:27; Left Time :      00:00:23

D:\CATKINAS\Examples/result_curve/par1/data235.mat

Run the sample 236 now @ E1/eV: 0.35 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.289    0.865   -0.575    1.367    0.865    0.502    8.16e+02   4.71e+06   1.73e-04    TST     TST
(2):N2+2#<->2N#         2.086    1.386    0.700    3.590    1.386    2.204    1.82e-14   5.86e+02   3.11e-17    TST     TST
(3):N#+H#<->NH#+#       1.390    1.622   -0.233    1.390    1.622   -0.233    5.51e+02   1.00e+01   5.51e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.399    2.006   -0.608    1.399    2.006   -0.608    4.70e+02   1.33e-02   3.54e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.720    0.848    0.873    1.720    2.424   -0.703    1.83e+00   9.89e-06   1.85e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.824. Damped up, return with the residue |dy/dt| ~= 10^00002, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.176
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
Q_H      =   1.0230418548e-01
Q_N      =   1.6765985333e-09
Q_NH     =   1.0526665954e-08
Q_NH2    =   4.2496137358e-05
Q_v      =   8.9765330618e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.9295368483552142e+04     4.9295368483552142e+04     1.0976894917859633e-12     1.0000000000000000e+00    (1):H2+2#<->2H#         1.367    0.502    3.542   8.16e+02   4.71e+06   1.73e-04 
2    :    3.6754320118194062e-13     1.6467039199528944e-15     3.6589649726198773e-13     4.4803003147859772e-03    (2):N2+2#<->2N#         3.590    2.204    3.542   1.82e-14   5.86e+02   3.11e-17 
3    :    9.4513882062426610e-08     9.4513150269432084e-08     7.3179299452397546e-13     9.9999225729619234e-01    (3):N#+H#<->NH#+#       1.390   -0.233    3.542   5.51e+02   1.00e+01   5.51e+01 
4    :    5.0614597319782605e-07     5.0614524140483157e-07     7.3179299452397546e-13     9.9999855418588057e-01    (4):NH#+H#<->NH2#+#     1.399   -0.608    3.542   4.70e+02   1.33e-02   3.54e+04 
5    :    7.9666964807550945e-06     7.9666957489621012e-06     7.3179299452397546e-13     9.9999990814348250e-01    (5):NH2#+H#<->NH3+2#    1.720   -0.703    3.542   1.83e+00   9.89e-06   1.85e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0976894917859633e-12	   -3.6589649726198773e-13	    7.3179299452397546e-13	
Eapp : 	                     3.542	                     3.542	                     3.542	

Elapsed time: 00:00:02.626. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.98e-18	-1.98e-18	-1.98e-18	-1.98e-18	-1.98e-18	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.048. 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-08	6.97e-08	6.97e-08	6.97e-08	6.97e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.30e-08	1.30e-08	1.30e-08	1.30e-08	1.30e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
8.35e-10	8.35e-10	8.35e-10	8.35e-10	8.35e-10	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.98e-18	-1.98e-18	-1.98e-18		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.97e-08	 6.97e-08	 6.97e-08		(3):N#+H#<->NH#+#   
   1.30e-08	 1.30e-08	 1.30e-08		(4):NH#+H#<->NH2#+# 
   8.35e-10	 8.35e-10	 8.35e-10		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.05e-01	-2.05e-01	-2.05e-01	-2.05e-01	-2.05e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.35e-09	-3.35e-09	-3.35e-09	-3.35e-09	-3.35e-09	
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
-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_NH2)
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
-8.50e-05	-8.50e-05	-8.50e-05	-8.50e-05	-8.50e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.80e+00	-1.80e+00	-1.80e+00	-1.80e+00	-1.80e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.20	  -0.20	  -0.20	  -0.20	  -0.20		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
  -1.80	  -1.80	  -1.80	  -1.80	  -1.80		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.05e-01	-2.05e-01	-2.05e-01		Q_H  
  -3.35e-09	-3.35e-09	-3.35e-09		Q_N  
  -2.11e-08	-2.11e-08	-2.11e-08		Q_NH 
  -8.50e-05	-8.50e-05	-8.50e-05		Q_NH2
  -1.80e+00	-1.80e+00	-1.80e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.20	  -0.20	  -0.20		Q_H
  -1.80	  -1.80	  -1.80		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
8.88e-02	8.88e-02	8.88e-02	8.88e-02	8.88e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.09e-03	9.09e-03	9.09e-03	9.09e-03	9.09e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.09	   0.09	   0.09	   0.09	   0.09		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.88e-02	 8.88e-02	 8.88e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.09e-03	 9.09e-03	 9.09e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.09	   0.09	   0.09		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.53e+00	1.53e+00	1.53e+00	1.53e+00	1.53e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.53	   1.53	   1.53	   1.53	   1.53		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e+00	 1.53e+00	 1.53e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.53	   1.53	   1.53		E1

    
Progress : [======================================>>                                                            ]
Ratio    :   156/  401; Percent :  38.90%; Used Time :      00:04:34; Left Time :      00:07:20

D:\CATKINAS\Examples/result_curve/par1/data236.mat

Run the sample 237 now @ E1/eV: 0.36 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.291    0.863   -0.572    1.368    0.863    0.505    7.93e+02   4.82e+06   1.64e-04    TST     TST
(2):N2+2#<->2N#         2.102    1.382    0.720    3.606    1.382    2.224    1.39e-14   6.32e+02   2.21e-17    TST     TST
(3):N#+H#<->NH#+#       1.389    1.623   -0.234    1.389    1.623   -0.234    5.55e+02   9.81e+00   5.65e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.397    2.009   -0.612    1.397    2.009   -0.612    4.86e+02   1.27e-02   3.83e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.718    0.854    0.864    1.718    2.430   -0.712    1.92e+00   8.94e-06   2.15e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.861. Damped up, return with the residue |dy/dt| ~= 10^00002, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.157
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
Q_H      =   9.9953646045e-02
Q_N      =   1.4147561866e-09
Q_NH     =   8.8826717182e-09
Q_NH2    =   3.7763117727e-05
Q_v      =   9.0000858054e-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    :    4.8189314566683242e+04     4.8189314566683242e+04     8.4320789550424197e-13     1.0000000000000000e+00    (1):H2+2#<->2H#         1.368    0.505    3.558   7.93e+02   4.82e+06   1.64e-04 
2    :    2.8233423882377937e-13     1.2649403223653690e-15     2.8106929850141402e-13     4.4802937384965527e-03    (2):N2+2#<->2N#         3.606    2.224    3.558   1.39e-14   6.32e+02   2.21e-17 
3    :    7.8446556080223991e-08     7.8445993941626994e-08     5.6213859700282804e-13     9.9999283412013107e-01    (3):N#+H#<->NH#+#       1.389   -0.234    3.558   5.55e+02   9.81e+00   5.65e+01 
4    :    4.3144364537392946e-07     4.3144308323533245e-07     5.6213859700282804e-13     9.9999869707526567e-01    (4):NH#+H#<->NH2#+#     1.397   -0.612    3.558   4.86e+02   1.27e-02   3.83e+04 
5    :    7.2382593434274029e-06     7.2382587812888053e-06     5.6213859700282804e-13     9.9999992233787571e-01    (5):NH2#+H#<->NH3+2#    1.718   -0.712    3.558   1.92e+00   8.94e-06   2.15e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.4320789550424197e-13	   -2.8106929850141402e-13	    5.6213859700282804e-13	
Eapp : 	                     3.558	                     3.558	                     3.558	

Elapsed time: 00:00:02.626. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.51e-18	-1.51e-18	-1.51e-18	-1.51e-18	-1.51e-18	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.049. 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-08	6.45e-08	6.45e-08	6.45e-08	6.45e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.17e-08	1.17e-08	1.17e-08	1.17e-08	1.17e-08	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
7.05e-10	7.05e-10	7.05e-10	7.05e-10	7.05e-10	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.51e-18	-1.51e-18	-1.51e-18		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.45e-08	 6.45e-08	 6.45e-08		(3):N#+H#<->NH#+#   
   1.17e-08	 1.17e-08	 1.17e-08		(4):NH#+H#<->NH2#+# 
   7.05e-10	 7.05e-10	 7.05e-10		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.00e-01	-2.00e-01	-2.00e-01	-2.00e-01	-2.00e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.83e-09	-2.83e-09	-2.83e-09	-2.83e-09	-2.83e-09	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.78e-08	-1.78e-08	-1.78e-08	-1.78e-08	-1.78e-08	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-7.55e-05	-7.55e-05	-7.55e-05	-7.55e-05	-7.55e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.80e+00	-1.80e+00	-1.80e+00	-1.80e+00	-1.80e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.20	  -0.20	  -0.20	  -0.20	  -0.20		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
  -1.80	  -1.80	  -1.80	  -1.80	  -1.80		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.00e-01	-2.00e-01	-2.00e-01		Q_H  
  -2.83e-09	-2.83e-09	-2.83e-09		Q_N  
  -1.78e-08	-1.78e-08	-1.78e-08		Q_NH 
  -7.55e-05	-7.55e-05	-7.55e-05		Q_NH2
  -1.80e+00	-1.80e+00	-1.80e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.20	  -0.20	  -0.20		Q_H
  -1.80	  -1.80	  -1.80		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
8.64e-02	8.64e-02	8.64e-02	8.64e-02	8.64e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.08e-03	9.08e-03	9.08e-03	9.08e-03	9.08e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.09	   0.09	   0.09	   0.09	   0.09		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.64e-02	 8.64e-02	 8.64e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.08e-03	 9.08e-03	 9.08e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.09	   0.09	   0.09		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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	
   1.53	   1.53	   1.53	   1.53	   1.53		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e+00	 1.53e+00	 1.53e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.53	   1.53	   1.53		E1

    
Progress : [============================================================================>>                      ]
Ratio    :   307/  401; Percent :  76.55%; Used Time :      00:08:26; Left Time :      00:02:38

D:\CATKINAS\Examples/result_curve/par1/data237.mat

Run the sample 238 now @ E1/eV: 0.37 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.293    0.862   -0.569    1.370    0.862    0.508    7.71e+02   4.94e+06   1.56e-04    TST     TST
(2):N2+2#<->2N#         2.117    1.377    0.740    3.621    1.377    2.244    1.07e-14   6.82e+02   1.56e-17    TST     TST
(3):N#+H#<->NH#+#       1.389    1.624   -0.235    1.389    1.624   -0.235    5.58e+02   9.63e+00   5.80e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.395    2.011   -0.617    1.395    2.011   -0.617    5.02e+02   1.21e-02   4.14e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.715    0.860    0.856    1.715    2.436   -0.720    2.01e+00   8.08e-06   2.48e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.886. Damped up, return with the residue |dy/dt| ~= 10^00002, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.193
Elapsed time: 00:00:00.157. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   9.7651183853e-02
Q_N      =   1.1937345968e-09
Q_NH     =   7.4949721392e-09
Q_NH2    =   3.3555202361e-05
Q_v      =   9.0231525226e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.7102357846582512e+04     4.7102357846582512e+04     6.4764510704550034e-13     1.0000000000000000e+00    (1):H2+2#<->2H#         1.370    0.508    3.575   7.71e+02   4.94e+06   1.56e-04 
2    :    2.1685326737360352e-13     9.7156502510341063e-16     2.1588170234850009e-13     4.4802876934732063e-03    (2):N2+2#<->2N#         3.621    2.244    3.575   1.07e-14   6.82e+02   1.56e-17 
3    :    6.5102768166269698e-08     6.5102336402865001e-08     4.3176340469700017e-13     9.9999336797164151e-01    (3):N#+H#<->NH#+#       1.389   -0.235    3.575   5.58e+02   9.63e+00   5.80e+01 
4    :    3.6772202355756457e-07     3.6772159179415984e-07     4.3176340469700017e-13     9.9999882584295463e-01    (4):NH#+H#<->NH2#+#     1.395   -0.617    3.575   5.02e+02   1.21e-02   4.14e+04 
5    :    6.5756285963004724e-06     6.5756281645370675e-06     4.3176340469700017e-13     9.9999993433883949e-01    (5):NH2#+H#<->NH3+2#    1.715   -0.720    3.575   2.01e+00   8.08e-06   2.48e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.4764510704550034e-13	   -2.1588170234850009e-13	    4.3176340469700017e-13	
Eapp : 	                     3.575	                     3.575	                     3.575	

Elapsed time: 00:00:02.963. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.16e-18	-1.16e-18	-1.16e-18	-1.16e-18	-1.16e-18	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.048. 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-08	5.97e-08	5.97e-08	5.97e-08	5.97e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
1.06e-08	1.06e-08	1.06e-08	1.06e-08	1.06e-08	
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
5.95e-10	5.95e-10	5.95e-10	5.95e-10	5.95e-10	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.16e-18	-1.16e-18	-1.16e-18		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.97e-08	 5.97e-08	 5.97e-08		(3):N#+H#<->NH#+#   
   1.06e-08	 1.06e-08	 1.06e-08		(4):NH#+H#<->NH2#+# 
   5.95e-10	 5.95e-10	 5.95e-10		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.95e-01	-1.95e-01	-1.95e-01	-1.95e-01	-1.95e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.39e-09	-2.39e-09	-2.39e-09	-2.39e-09	-2.39e-09	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.50e-08	-1.50e-08	-1.50e-08	-1.50e-08	-1.50e-08	
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
-6.71e-05	-6.71e-05	-6.71e-05	-6.71e-05	-6.71e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.80e+00	-1.80e+00	-1.80e+00	-1.80e+00	-1.80e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.20	  -0.20	  -0.20	  -0.20	  -0.20		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
  -1.80	  -1.80	  -1.80	  -1.80	  -1.80		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.95e-01	-1.95e-01	-1.95e-01		Q_H  
  -2.39e-09	-2.39e-09	-2.39e-09		Q_N  
  -1.50e-08	-1.50e-08	-1.50e-08		Q_NH 
  -6.71e-05	-6.71e-05	-6.71e-05		Q_NH2
  -1.80e+00	-1.80e+00	-1.80e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.20	  -0.20	  -0.20		Q_H
  -1.80	  -1.80	  -1.80		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
8.41e-02	8.41e-02	8.41e-02	8.41e-02	8.41e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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
9.07e-03	9.07e-03	9.07e-03	9.07e-03	9.07e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.08	   0.08	   0.08	   0.08	   0.08		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.41e-02	 8.41e-02	 8.41e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.07e-03	 9.07e-03	 9.07e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.08	   0.08	   0.08		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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	
   1.53	   1.53	   1.53	   1.53	   1.53		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e+00	 1.53e+00	 1.53e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.53	   1.53	   1.53		E1

    
Progress : [=============================>>                                                                     ]
Ratio    :   120/  401; Percent :  29.92%; Used Time :      00:03:37; Left Time :      00:08:40

D:\CATKINAS\Examples/result_curve/par1/data238.mat

Run the sample 239 now @ E1/eV: 0.38 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.294    0.860   -0.566    1.372    0.860    0.511    7.50e+02   5.06e+06   1.48e-04    TST     TST
(2):N2+2#<->2N#         2.133    1.373    0.760    3.637    1.373    2.264    8.14e-15   7.36e+02   1.11e-17    TST     TST
(3):N#+H#<->NH#+#       1.388    1.625   -0.237    1.388    1.625   -0.237    5.62e+02   9.44e+00   5.95e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.393    2.014   -0.621    1.393    2.014   -0.621    5.19e+02   1.16e-02   4.47e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.713    0.866    0.847    1.713    2.442   -0.729    2.10e+00   7.30e-06   2.88e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.768. Damped up, return with the residue |dy/dt| ~= 10^00002, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.062
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
Q_H      =   9.5396091235e-02
Q_N      =   1.0071825177e-09
Q_NH     =   6.3236909269e-09
Q_NH2    =   2.9814400307e-05
Q_v      =   9.0457408703e-01
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.6034447693080940e+04     4.6034447693080940e+04     4.9737952563980186e-13     1.0000000000000000e+00    (1):H2+2#<->2H#         1.372    0.511    3.591   7.50e+02   5.06e+06   1.48e-04 
2    :    1.6653931834610915e-13     7.4614313284183913e-16     1.6579317521326730e-13     4.4802821354845016e-03    (2):N2+2#<->2N#         3.637    2.264    3.591   8.14e-15   7.36e+02   1.11e-17 
3    :    5.4022346310164410e-08     5.4022014723813983e-08     3.3158635042653461e-13     9.9999386205203822e-01    (3):N#+H#<->NH#+#       1.388   -0.237    3.591   5.62e+02   9.44e+00   5.95e+01 
4    :    3.1337446332202424e-07     3.1337413173567380e-07     3.3158635042653461e-13     9.9999894188458460e-01    (4):NH#+H#<->NH2#+#     1.393   -0.621    3.591   5.19e+02   1.16e-02   4.47e+04 
5    :    5.9729489518715895e-06     5.9729486202852390e-06     3.3158635042653461e-13     9.9999994448531992e-01    (5):NH2#+H#<->NH3+2#    1.713   -0.729    3.591   2.10e+00   7.30e-06   2.88e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.9737952563980186e-13	   -1.6579317521326730e-13	    3.3158635042653461e-13	
Eapp : 	                     3.591	                     3.591	                     3.591	

Elapsed time: 00:00:02.626. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-8.85e-19	-8.85e-19	-8.85e-19	-8.85e-19	-8.85e-19	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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
5.52e-08	5.52e-08	5.52e-08	5.52e-08	5.52e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-09	9.52e-09	9.52e-09	9.52e-09	9.52e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
5.03e-10	5.03e-10	5.03e-10	5.03e-10	5.03e-10	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.85e-19	-8.85e-19	-8.85e-19		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.52e-08	 5.52e-08	 5.52e-08		(3):N#+H#<->NH#+#   
   9.52e-09	 9.52e-09	 9.52e-09		(4):NH#+H#<->NH2#+# 
   5.03e-10	 5.03e-10	 5.03e-10		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.91e-01	-1.91e-01	-1.91e-01	-1.91e-01	-1.91e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.01e-09	-2.01e-09	-2.01e-09	-2.01e-09	-2.01e-09	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.26e-08	-1.26e-08	-1.26e-08	-1.26e-08	-1.26e-08	
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
-5.96e-05	-5.96e-05	-5.96e-05	-5.96e-05	-5.96e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.81e+00	-1.81e+00	-1.81e+00	-1.81e+00	-1.81e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		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
  -1.81	  -1.81	  -1.81	  -1.81	  -1.81		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.91e-01	-1.91e-01	-1.91e-01		Q_H  
  -2.01e-09	-2.01e-09	-2.01e-09		Q_N  
  -1.26e-08	-1.26e-08	-1.26e-08		Q_NH 
  -5.96e-05	-5.96e-05	-5.96e-05		Q_NH2
  -1.81e+00	-1.81e+00	-1.81e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.19	  -0.19	  -0.19		Q_H
  -1.81	  -1.81	  -1.81		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
8.19e-02	8.19e-02	8.19e-02	8.19e-02	8.19e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.06e-03	9.06e-03	9.06e-03	9.06e-03	9.06e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.08	   0.08	   0.08	   0.08	   0.08		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.19e-02	 8.19e-02	 8.19e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.06e-03	 9.06e-03	 9.06e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.08	   0.08	   0.08		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.53e+00	1.53e+00	1.53e+00	1.53e+00	1.53e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.53	   1.53	   1.53	   1.53	   1.53		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e+00	 1.53e+00	 1.53e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.53	   1.53	   1.53		E1

    
Progress : [================================================================================>>                  ]
Ratio    :   323/  401; Percent :  80.54%; Used Time :      00:08:51; Left Time :      00:02:10

D:\CATKINAS\Examples/result_curve/par1/data239.mat

Run the sample 240 now @ E1/eV: 0.39 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.296    0.859   -0.563    1.373    0.859    0.514    7.29e+02   5.18e+06   1.41e-04    TST     TST
(2):N2+2#<->2N#         2.148    1.368    0.780    3.653    1.368    2.284    6.22e-15   7.94e+02   7.84e-18    TST     TST
(3):N#+H#<->NH#+#       1.388    1.626   -0.238    1.388    1.626   -0.238    5.66e+02   9.26e+00   6.11e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.391    2.017   -0.625    1.391    2.017   -0.625    5.37e+02   1.11e-02   4.83e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.710    0.871    0.839    1.710    2.447   -0.737    2.20e+00   6.60e-06   3.33e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.705. Damped up, return with the residue |dy/dt| ~= 10^00001, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.030
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
Q_H      =   9.3187657429e-02
Q_N      =   8.4973468369e-10
Q_NH     =   5.3351422134e-09
Q_NH2    =   2.6489090168e-05
Q_v      =   9.0678584730e-01
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    :    4.4985517391999063e+04     4.4985517391999063e+04     3.8193390391878385e-13     1.0000000000000000e+00    (1):H2+2#<->2H#         1.373    0.514    3.608   7.29e+02   5.18e+06   1.41e-04 
2    :    1.2788425821006925e-13     5.7295690380797330e-16     1.2731130130626128e-13     4.4802770241416639e-03    (2):N2+2#<->2N#         3.653    2.284    3.608   6.22e-15   7.94e+02   7.84e-18 
3    :    4.4822589713754307e-08     4.4822335091151697e-08     2.5462260261252255e-13     9.9999431932415694e-01    (3):N#+H#<->NH#+#       1.388   -0.238    3.608   5.66e+02   9.26e+00   6.11e+01 
4    :    2.6702816055205290e-07     2.6702790592945031e-07     2.5462260261252255e-13     9.9999904645786386e-01    (4):NH#+H#<->NH2#+#     1.391   -0.625    3.608   5.37e+02   1.11e-02   4.83e+04 
5    :    5.4248761123607438e-06     5.4248758577381413e-06     2.5462260261252255e-13     9.9999995306388623e-01    (5):NH2#+H#<->NH3+2#    1.710   -0.737    3.608   2.20e+00   6.60e-06   3.33e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.8193390391878385e-13	   -1.2731130130626128e-13	    2.5462260261252255e-13	
Eapp : 	                     3.608	                     3.608	                     3.608	

Elapsed time: 00:00:02.548. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-6.76e-19	-6.76e-19	-6.76e-19	-6.76e-19	-6.76e-19	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.049. 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-08	5.11e-08	5.11e-08	5.11e-08	5.11e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
8.58e-09	8.58e-09	8.58e-09	8.58e-09	8.58e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.25e-10	4.25e-10	4.25e-10	4.25e-10	4.25e-10	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.76e-19	-6.76e-19	-6.76e-19		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.11e-08	 5.11e-08	 5.11e-08		(3):N#+H#<->NH#+#   
   8.58e-09	 8.58e-09	 8.58e-09		(4):NH#+H#<->NH2#+# 
   4.25e-10	 4.25e-10	 4.25e-10		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.86e-01	-1.86e-01	-1.86e-01	-1.86e-01	-1.86e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.70e-09	-1.70e-09	-1.70e-09	-1.70e-09	-1.70e-09	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.07e-08	-1.07e-08	-1.07e-08	-1.07e-08	-1.07e-08	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-05	-5.30e-05	-5.30e-05	-5.30e-05	-5.30e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.81e+00	-1.81e+00	-1.81e+00	-1.81e+00	-1.81e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.19	  -0.19	  -0.19	  -0.19	  -0.19		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
  -1.81	  -1.81	  -1.81	  -1.81	  -1.81		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.86e-01	-1.86e-01	-1.86e-01		Q_H  
  -1.70e-09	-1.70e-09	-1.70e-09		Q_N  
  -1.07e-08	-1.07e-08	-1.07e-08		Q_NH 
  -5.30e-05	-5.30e-05	-5.30e-05		Q_NH2
  -1.81e+00	-1.81e+00	-1.81e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.19	  -0.19	  -0.19		Q_H
  -1.81	  -1.81	  -1.81		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
7.97e-02	7.97e-02	7.97e-02	7.97e-02	7.97e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 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
9.05e-03	9.05e-03	9.05e-03	9.05e-03	9.05e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.08	   0.08	   0.08	   0.08	   0.08		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.97e-02	 7.97e-02	 7.97e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.05e-03	 9.05e-03	 9.05e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.08	   0.08	   0.08		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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	
   1.53	   1.53	   1.53	   1.53	   1.53		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e+00	 1.53e+00	 1.53e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.53	   1.53	   1.53		E1

    
Progress : [======================================================================>>                            ]
Ratio    :   284/  401; Percent :  70.82%; Used Time :      00:07:50; Left Time :      00:03:17

D:\CATKINAS\Examples/result_curve/par1/data240.mat

Run the sample 241 now @ E1/eV: 0.4 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.298    0.858   -0.560    1.375    0.858    0.517    7.09e+02   5.31e+06   1.34e-04    TST     TST
(2):N2+2#<->2N#         2.164    1.364    0.800    3.668    1.364    2.304    4.75e-15   8.56e+02   5.55e-18    TST     TST
(3):N#+H#<->NH#+#       1.388    1.628   -0.240    1.388    1.628   -0.240    5.70e+02   9.09e+00   6.27e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.389    2.019   -0.630    1.389    2.019   -0.630    5.55e+02   1.06e-02   5.22e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.707    0.877    0.830    1.707    2.453   -0.746    2.30e+00   5.96e-06   3.86e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.063. Damped up, return with the residue |dy/dt| ~= 10^00001, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.350
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
Q_H      =   9.1025169447e-02
Q_N      =   7.1685912676e-10
Q_NH     =   4.5008719547e-09
Q_NH2    =   2.3533325024e-05
Q_v      =   9.0895129201e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.3955485095684402e+04     4.3955485095684402e+04     2.9325072517055299e-13     1.0000000000000000e+00    (1):H2+2#<->2H#         1.375    0.517    3.624   7.09e+02   5.31e+06   1.34e-04 
2    :    9.8190160381420766e-14     4.3991865790310028e-16     9.7750241723517664e-14     4.4802723225446563e-03    (2):N2+2#<->2N#         3.668    2.304    3.624   4.75e-15   8.56e+02   5.55e-18 
3    :    3.7185278820489364e-08     3.7185083320005913e-08     1.9550048344703533e-13     9.9999474253011811e-01    (3):N#+H#<->NH#+#       1.388   -0.240    3.624   5.70e+02   9.09e+00   6.27e+01 
4    :    2.2751032181609767e-07     2.2751012631561423e-07     1.9550048344703533e-13     9.9999914069620277e-01    (4):NH#+H#<->NH2#+#     1.389   -0.630    3.624   5.55e+02   1.06e-02   5.22e+04 
5    :    4.9265332877992649e-06     4.9265330922987811e-06     1.9550048344703533e-13     9.9999996031682481e-01    (5):NH2#+H#<->NH3+2#    1.707   -0.746    3.624   2.30e+00   5.96e-06   3.86e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.9325072517055299e-13	   -9.7750241723517664e-14	    1.9550048344703533e-13	
Eapp : 	                     3.624	                     3.624	                     3.624	

Elapsed time: 00:00:02.748. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-5.17e-19	-5.17e-19	-5.17e-19	-5.17e-19	-5.17e-19	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.048. 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-08	4.73e-08	4.73e-08	4.73e-08	4.73e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
7.73e-09	7.73e-09	7.73e-09	7.73e-09	7.73e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.59e-10	3.59e-10	3.59e-10	3.59e-10	3.59e-10	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.17e-19	-5.17e-19	-5.17e-19		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.73e-08	 4.73e-08	 4.73e-08		(3):N#+H#<->NH#+#   
   7.73e-09	 7.73e-09	 7.73e-09		(4):NH#+H#<->NH2#+# 
   3.59e-10	 3.59e-10	 3.59e-10		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.82e-01	-1.82e-01	-1.82e-01	-1.82e-01	-1.82e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-09	-1.43e-09	-1.43e-09	-1.43e-09	-1.43e-09	
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
-9.00e-09	-9.00e-09	-9.00e-09	-9.00e-09	-9.00e-09	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.71e-05	-4.71e-05	-4.71e-05	-4.71e-05	-4.71e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.82e+00	-1.82e+00	-1.82e+00	-1.82e+00	-1.82e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.18	  -0.18	  -0.18	  -0.18	  -0.18		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
  -1.82	  -1.82	  -1.82	  -1.82	  -1.82		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.82e-01	-1.82e-01	-1.82e-01		Q_H  
  -1.43e-09	-1.43e-09	-1.43e-09		Q_N  
  -9.00e-09	-9.00e-09	-9.00e-09		Q_NH 
  -4.71e-05	-4.71e-05	-4.71e-05		Q_NH2
  -1.82e+00	-1.82e+00	-1.82e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.18	  -0.18	  -0.18		Q_H
  -1.82	  -1.82	  -1.82		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
7.75e-02	7.75e-02	7.75e-02	7.75e-02	7.75e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.048. 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-03	9.05e-03	9.05e-03	9.05e-03	9.05e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.08	   0.08	   0.08	   0.08	   0.08		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.75e-02	 7.75e-02	 7.75e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.05e-03	 9.05e-03	 9.05e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.08	   0.08	   0.08		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.045. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.53e+00	1.53e+00	1.53e+00	1.53e+00	1.53e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.53	   1.53	   1.53	   1.53	   1.53		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e+00	 1.53e+00	 1.53e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.53	   1.53	   1.53		E1

    
Progress : [=====================================================>>                                             ]
Ratio    :   213/  401; Percent :  53.11%; Used Time :      00:06:00; Left Time :      00:05:24

D:\CATKINAS\Examples/result_curve/par1/data241.mat

Run the sample 242 now @ E1/eV: 0.41 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.299    0.856   -0.557    1.377    0.856    0.520    6.90e+02   5.43e+06   1.27e-04    TST     TST
(2):N2+2#<->2N#         2.180    1.360    0.820    3.684    1.360    2.324    3.63e-15   9.24e+02   3.93e-18    TST     TST
(3):N#+H#<->NH#+#       1.387    1.629   -0.241    1.387    1.629   -0.241    5.74e+02   8.92e+00   6.43e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.387    2.022   -0.634    1.387    2.022   -0.634    5.74e+02   1.02e-02   5.64e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.705    0.883    0.822    1.705    2.459   -0.754    2.41e+00   5.39e-06   4.47e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   8.8907912903e-02
Q_N      =   6.0472807069e-10
Q_NH     =   3.7968473555e-09
Q_NH2    =   2.0906212600e-05
Q_v      =   9.1107117648e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.2944254737857125e+04     4.2944254737857125e+04     2.2513427224755004e-13     1.0000000000000000e+00    (1):H2+2#<->2H#         1.377    0.520    3.640   6.90e+02   5.43e+06   1.27e-04 
2    :    7.5382491178608903e-14     3.3773376275889718e-16     7.5044757415850017e-14     4.4802679969633986e-03    (2):N2+2#<->2N#         3.684    2.324    3.640   3.63e-15   9.24e+02   3.93e-18 
3    :    3.0845853600905554e-08     3.0845703511390721e-08     1.5008951483170003e-13     9.9999513420776831e-01    (3):N#+H#<->NH#+#       1.387   -0.241    3.640   5.74e+02   8.92e+00   6.43e+01 
4    :    1.9381919498741750e-07     1.9381904489790265e-07     1.5008951483170003e-13     9.9999922562099774e-01    (4):NH#+H#<->NH2#+#     1.387   -0.634    3.640   5.74e+02   1.02e-02   5.64e+04 
5    :    4.4734712902222761e-06     4.4734711401327618e-06     1.5008951483170003e-13     9.9999996644898226e-01    (5):NH2#+H#<->NH3+2#    1.705   -0.754    3.640   2.41e+00   5.39e-06   4.47e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.2513427224755004e-13	   -7.5044757415850017e-14	    1.5008951483170003e-13	
Eapp : 	                     3.640	                     3.640	                     3.640	

Elapsed time: 00:00:01.493. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-3.95e-19	-3.95e-19	-3.95e-19	-3.95e-19	-3.95e-19	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.38e-08	4.38e-08	4.38e-08	4.38e-08	4.38e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
6.97e-09	6.97e-09	6.97e-09	6.97e-09	6.97e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.03e-10	3.03e-10	3.03e-10	3.03e-10	3.03e-10	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.95e-19	-3.95e-19	-3.95e-19		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.38e-08	 4.38e-08	 4.38e-08		(3):N#+H#<->NH#+#   
   6.97e-09	 6.97e-09	 6.97e-09		(4):NH#+H#<->NH2#+# 
   3.03e-10	 3.03e-10	 3.03e-10		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.78e-01	-1.78e-01	-1.78e-01	-1.78e-01	-1.78e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.21e-09	-1.21e-09	-1.21e-09	-1.21e-09	-1.21e-09	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-7.59e-09	-7.59e-09	-7.59e-09	-7.59e-09	-7.59e-09	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.18e-05	-4.18e-05	-4.18e-05	-4.18e-05	-4.18e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
  -0.18	  -0.18	  -0.18	  -0.18	  -0.18		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
  -1.82	  -1.82	  -1.82	  -1.82	  -1.82		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.78e-01	-1.78e-01	-1.78e-01		Q_H  
  -1.21e-09	-1.21e-09	-1.21e-09		Q_N  
  -7.59e-09	-7.59e-09	-7.59e-09		Q_NH 
  -4.18e-05	-4.18e-05	-4.18e-05		Q_NH2
  -1.82e+00	-1.82e+00	-1.82e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.18	  -0.18	  -0.18		Q_H
  -1.82	  -1.82	  -1.82		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
7.54e-02	7.54e-02	7.54e-02	7.54e-02	7.54e-02	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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: 00:00:00.051. 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-03	9.04e-03	9.04e-03	9.04e-03	9.04e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.08	   0.08	   0.08	   0.08	   0.08		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.54e-02	 7.54e-02	 7.54e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.04e-03	 9.04e-03	 9.04e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.08	   0.08	   0.08		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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	
   1.53	   1.53	   1.53	   1.53	   1.53		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e+00	 1.53e+00	 1.53e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.53	   1.53	   1.53		E1

    
Progress : [======================================================================>>                            ]
Ratio    :   283/  401; Percent :  70.57%; Used Time :      00:07:49; Left Time :      00:03:19

D:\CATKINAS\Examples/result_curve/par1/data242.mat

Run the sample 243 now @ E1/eV: 0.42 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.301    0.855   -0.554    1.378    0.855    0.523    6.71e+02   5.56e+06   1.21e-04    TST     TST
(2):N2+2#<->2N#         2.195    1.355    0.840    3.699    1.355    2.344    2.78e-15   9.96e+02   2.79e-18    TST     TST
(3):N#+H#<->NH#+#       1.387    1.630   -0.243    1.387    1.630   -0.243    5.78e+02   8.75e+00   6.60e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.385    2.024   -0.639    1.385    2.024   -0.639    5.94e+02   9.74e-03   6.10e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.702    0.889    0.813    1.702    2.465   -0.763    2.52e+00   4.87e-06   5.17e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.838. Damped up, return with the residue |dy/dt| ~= 10^00001, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.138
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
Q_H      =   8.6835172780e-02
Q_N      =   5.1010877314e-10
Q_NH     =   3.2027715303e-09
Q_NH2    =   1.8571362643e-05
Q_v      =   9.1314625214e-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    :    4.1951716914154582e+04     4.1951716914154582e+04     1.7282111661054718e-13     1.0000000000000000e+00    (1):H2+2#<->2H#         1.378    0.523    3.657   6.71e+02   5.56e+06   1.21e-04 
2    :    5.7866295150114527e-14     2.5925627993213891e-16     5.7607038870182389e-14     4.4802640165503282e-03    (2):N2+2#<->2N#         3.699    2.344    3.657   2.78e-15   9.96e+02   2.79e-18 
3    :    2.5584400013541312e-08     2.5584284799463571e-08     1.1521407774036478e-13     9.9999549670589583e-01    (3):N#+H#<->NH#+#       1.387   -0.243    3.657   5.78e+02   8.75e+00   6.60e+01 
4    :    1.6509926744873551e-07     1.6509915223465776e-07     1.1521407774036478e-13     9.9999930215270172e-01    (4):NH#+H#<->NH2#+#     1.385   -0.639    3.657   5.94e+02   9.74e-03   6.10e+04 
5    :    4.0616319238439388e-06     4.0616318086298609e-06     1.1521407774036478e-13     9.9999997163355026e-01    (5):NH2#+H#<->NH3+2#    1.702   -0.763    3.657   2.52e+00   4.87e-06   5.17e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.7282111661054718e-13	   -5.7607038870182389e-14	    1.1521407774036478e-13	
Eapp : 	                     3.657	                     3.657	                     3.657	

Elapsed time: 00:00:02.508. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-3.02e-19	-3.02e-19	-3.02e-19	-3.02e-19	-3.02e-19	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.05e-08	4.05e-08	4.05e-08	4.05e-08	4.05e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
6.28e-09	6.28e-09	6.28e-09	6.28e-09	6.28e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.56e-10	2.56e-10	2.56e-10	2.56e-10	2.56e-10	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.02e-19	-3.02e-19	-3.02e-19		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.05e-08	 4.05e-08	 4.05e-08		(3):N#+H#<->NH#+#   
   6.28e-09	 6.28e-09	 6.28e-09		(4):NH#+H#<->NH2#+# 
   2.56e-10	 2.56e-10	 2.56e-10		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-1.02e-09	-1.02e-09	-1.02e-09	-1.02e-09	-1.02e-09	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-6.41e-09	-6.41e-09	-6.41e-09	-6.41e-09	-6.41e-09	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-05	-3.71e-05	-3.71e-05	-3.71e-05	-3.71e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.83e+00	-1.83e+00	-1.83e+00	-1.83e+00	-1.83e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		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
  -1.83	  -1.83	  -1.83	  -1.83	  -1.83		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.74e-01	-1.74e-01	-1.74e-01		Q_H  
  -1.02e-09	-1.02e-09	-1.02e-09		Q_N  
  -6.41e-09	-6.41e-09	-6.41e-09		Q_NH 
  -3.71e-05	-3.71e-05	-3.71e-05		Q_NH2
  -1.83e+00	-1.83e+00	-1.83e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.17	  -0.17	  -0.17		Q_H
  -1.83	  -1.83	  -1.83		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
7.33e-02	7.33e-02	7.33e-02	7.33e-02	7.33e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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
9.04e-03	9.04e-03	9.04e-03	9.04e-03	9.04e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.07	   0.07	   0.07	   0.07	   0.07		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.33e-02	 7.33e-02	 7.33e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.04e-03	 9.04e-03	 9.04e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.07	   0.07	   0.07		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.53e+00	1.53e+00	1.53e+00	1.53e+00	1.53e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.53	   1.53	   1.53	   1.53	   1.53		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e+00	 1.53e+00	 1.53e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.53	   1.53	   1.53		E1

    
Progress : [=====================================================>>                                             ]
Ratio    :   215/  401; Percent :  53.61%; Used Time :      00:06:02; Left Time :      00:05:19

D:\CATKINAS\Examples/result_curve/par1/data243.mat

Run the sample 244 now @ E1/eV: 0.43 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.302    0.853   -0.551    1.380    0.853    0.526    6.52e+02   5.70e+06   1.14e-04    TST     TST
(2):N2+2#<->2N#         2.211    1.351    0.860    3.715    1.351    2.364    2.12e-15   1.07e+03   1.97e-18    TST     TST
(3):N#+H#<->NH#+#       1.386    1.631   -0.245    1.386    1.631   -0.245    5.81e+02   8.58e+00   6.78e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.383    2.027   -0.643    1.383    2.027   -0.643    6.14e+02   9.31e-03   6.59e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.699    0.895    0.804    1.699    2.471   -0.771    2.64e+00   4.40e-06   5.99e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.694. Damped up, return with the residue |dy/dt| ~= 10^00001, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.029
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
Q_H      =   8.4806234160e-02
Q_N      =   4.3027124297e-10
Q_NH     =   2.7015041148e-09
Q_NH2    =   1.6496394255e-05
Q_v      =   9.1517726631e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.0977749729612420e+04     4.0977749729612420e+04     1.3264952458541136e-13     1.0000000000000000e+00    (1):H2+2#<->2H#         1.380    0.526    3.673   6.52e+02   5.70e+06   1.14e-04 
2    :    4.4415501204244713e-14     1.9899300910759610e-16     4.4216508195137118e-14     4.4802603530809349e-03    (2):N2+2#<->2N#         3.715    2.364    3.673   2.12e-15   1.07e+03   1.97e-18 
3    :    2.1218144014792237e-08     2.1218055581775848e-08     8.8433016390274236e-14     9.9999583219831445e-01    (3):N#+H#<->NH#+#       1.386   -0.245    3.673   5.81e+02   8.58e+00   6.78e+01 
4    :    1.4062003700442262e-07     1.4061994857140622e-07     8.8433016390274236e-14     9.9999937112079984e-01    (4):NH#+H#<->NH2#+#     1.383   -0.643    3.673   6.14e+02   9.31e-03   6.59e+04 
5    :    3.6873144114034330e-06     3.6873143229704168e-06     8.8433016390274236e-14     9.9999997601695800e-01    (5):NH2#+H#<->NH3+2#    1.699   -0.771    3.673   2.64e+00   4.40e-06   5.99e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3264952458541136e-13	   -4.4216508195137118e-14	    8.8433016390274236e-14	
Eapp : 	                     3.673	                     3.673	                     3.673	

Elapsed time: 00:00:02.475. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.31e-19	-2.31e-19	-2.31e-19	-2.31e-19	-2.31e-19	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. 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-08	3.75e-08	3.75e-08	3.75e-08	3.75e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
5.66e-09	5.66e-09	5.66e-09	5.66e-09	5.66e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.17e-10	2.17e-10	2.17e-10	2.17e-10	2.17e-10	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.31e-19	-2.31e-19	-2.31e-19		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.75e-08	 3.75e-08	 3.75e-08		(3):N#+H#<->NH#+#   
   5.66e-09	 5.66e-09	 5.66e-09		(4):NH#+H#<->NH2#+# 
   2.17e-10	 2.17e-10	 2.17e-10		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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-01	-1.70e-01	-1.70e-01	-1.70e-01	-1.70e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-8.61e-10	-8.61e-10	-8.61e-10	-8.61e-10	-8.61e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-5.40e-09	-5.40e-09	-5.40e-09	-5.40e-09	-5.40e-09	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.30e-05	-3.30e-05	-3.30e-05	-3.30e-05	-3.30e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		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
  -1.83	  -1.83	  -1.83	  -1.83	  -1.83		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.70e-01	-1.70e-01	-1.70e-01		Q_H  
  -8.61e-10	-8.61e-10	-8.61e-10		Q_N  
  -5.40e-09	-5.40e-09	-5.40e-09		Q_NH 
  -3.30e-05	-3.30e-05	-3.30e-05		Q_NH2
  -1.83e+00	-1.83e+00	-1.83e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.17	  -0.17	  -0.17		Q_H
  -1.83	  -1.83	  -1.83		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
7.13e-02	7.13e-02	7.13e-02	7.13e-02	7.13e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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
9.03e-03	9.03e-03	9.03e-03	9.03e-03	9.03e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.07	   0.07	   0.07	   0.07	   0.07		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.13e-02	 7.13e-02	 7.13e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.03e-03	 9.03e-03	 9.03e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.07	   0.07	   0.07		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.53e+00	1.53e+00	1.53e+00	1.53e+00	1.53e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   1.53	   1.53	   1.53	   1.53	   1.53		E1
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e+00	 1.53e+00	 1.53e+00		E1
Simplification : 
  gas01	  gas02	  gas03	
   1.53	   1.53	   1.53		E1

    
Progress : [============================================================================================>>      ]
Ratio    :   370/  401; Percent :  92.26%; Used Time :      00:10:02; Left Time :      00:00:51

D:\CATKINAS\Examples/result_curve/par1/data244.mat

Run the sample 245 now @ E1/eV: 0.44 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.304    0.852   -0.548    1.381    0.852    0.529    6.34e+02   5.83e+06   1.09e-04    TST     TST
(2):N2+2#<->2N#         2.226    1.346    0.880    3.731    1.346    2.384    1.62e-15   1.16e+03   1.40e-18    TST     TST
(3):N#+H#<->NH#+#       1.386    1.632   -0.246    1.386    1.632   -0.246    5.85e+02   8.42e+00   6.95e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.381    2.029   -0.648    1.381    2.029   -0.648    6.35e+02   8.91e-03   7.12e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.697    0.901    0.796    1.697    2.477   -0.780    2.76e+00   3.98e-06   6.93e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.990. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00012.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.317
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
Q_H      =   8.2820382903e-02
Q_N      =   3.6291023196e-10
Q_NH     =   2.2785714950e-09
Q_NH2    =   1.4652496762e-05
Q_v      =   9.1716496196e-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    :    4.0022219614191607e+04     4.0022219614191607e+04     1.0180504202250944e-13     1.0000000000000000e+00    (1):H2+2#<->2H#         1.381    0.529    3.690   6.34e+02   5.83e+06   1.09e-04 
2    :    3.4087735823885024e-14     1.5272181638187663e-16     3.3935014007503146e-14     4.4802569807193115e-03    (2):N2+2#<->2N#         3.731    2.384    3.690   1.62e-15   1.16e+03   1.40e-18 
3    :    1.7595202193204196e-08     1.7595134323176179e-08     6.7870028015006293e-14     9.9999614269689718e-01    (3):N#+H#<->NH#+#       1.386   -0.246    3.690   5.85e+02   8.42e+00   6.95e+01 
4    :    1.1975784476202210e-07     1.1975777689199408e-07     6.7870028015006293e-14     9.9999943327280016e-01    (4):NH#+H#<->NH2#+#     1.381   -0.648    3.690   6.35e+02   8.91e-03   7.12e+04 
5    :    3.3471446159104184e-06     3.3471445480403903e-06     6.7870028015006293e-14     9.9999997972300703e-01    (5):NH2#+H#<->NH3+2#    1.697   -0.780    3.690   2.76e+00   3.98e-06   6.93e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0180504202250944e-13	   -3.3935014007503146e-14	    6.7870028015006293e-14	
Eapp : 	                     3.690	                     3.690	                     3.690	

Elapsed time: 00:00:02.767. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.76e-19	-1.76e-19	-1.76e-19	-1.76e-19	-1.76e-19	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.055. 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-08	3.47e-08	3.47e-08	3.47e-08	3.47e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
5.10e-09	5.10e-09	5.10e-09	5.10e-09	5.10e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.83e-10	1.83e-10	1.83e-10	1.83e-10	1.83e-10	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.76e-19	-1.76e-19	-1.76e-19		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.47e-08	 3.47e-08	 3.47e-08		(3):N#+H#<->NH#+#   
   5.10e-09	 5.10e-09	 5.10e-09		(4):NH#+H#<->NH2#+# 
   1.83e-10	 1.83e-10	 1.83e-10		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.66e-01	-1.66e-01	-1.66e-01	-1.66e-01	-1.66e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-7.26e-10	-7.26e-10	-7.26e-10	-7.26e-10	-7.26e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.56e-09	-4.56e-09	-4.56e-09	-4.56e-09	-4.56e-09	
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
-2.93e-05	-2.93e-05	-2.93e-05	-2.93e-05	-2.93e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.83e+00	-1.83e+00	-1.83e+00	-1.83e+00	-1.83e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.17	  -0.17	  -0.17	  -0.17	  -0.17		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
  -1.83	  -1.83	  -1.83	  -1.83	  -1.83		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.66e-01	-1.66e-01	-1.66e-01		Q_H  
  -7.26e-10	-7.26e-10	-7.26e-10		Q_N  
  -4.56e-09	-4.56e-09	-4.56e-09		Q_NH 
  -2.93e-05	-2.93e-05	-2.93e-05		Q_NH2
  -1.83e+00	-1.83e+00	-1.83e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.17	  -0.17	  -0.17		Q_H
  -1.83	  -1.83	  -1.83		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
6.93e-02	6.93e-02	6.93e-02	6.93e-02	6.93e-02	
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: 00:00:00.054. 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-03	9.03e-03	9.03e-03	9.03e-03	9.03e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.07	   0.07	   0.07	   0.07	   0.07		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.93e-02	 6.93e-02	 6.93e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.03e-03	 9.03e-03	 9.03e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.07	   0.07	   0.07		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.54e+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    :   135/  401; Percent :  33.66%; Used Time :      00:04:02; Left Time :      00:08:07

D:\CATKINAS\Examples/result_curve/par1/data245.mat

Run the sample 246 now @ E1/eV: 0.45 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.306    0.851   -0.545    1.383    0.851    0.532    6.17e+02   5.98e+06   1.03e-04    TST     TST
(2):N2+2#<->2N#         2.242    1.342    0.900    3.746    1.342    2.404    1.24e-15   1.25e+03   9.90e-19    TST     TST
(3):N#+H#<->NH#+#       1.386    1.633   -0.248    1.386    1.633   -0.248    5.89e+02   8.26e+00   7.14e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.379    2.032   -0.652    1.379    2.032   -0.652    6.56e+02   8.53e-03   7.70e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.694    0.907    0.787    1.694    2.483   -0.788    2.89e+00   3.60e-06   8.03e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.822. Damped up, return with the residue |dy/dt| ~= 10^00001, |dlog(y)/dt| ~= 10^00015.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.100
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
Q_H      =   8.0876906289e-02
Q_N      =   3.0607929938e-10
Q_NH     =   1.9217528352e-09
Q_NH2    =   1.3014038339e-05
Q_v      =   9.1911007744e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.9084982107354655e+04     3.9084982107354655e+04     7.8124735277533698e-14     1.0000000000000000e+00    (1):H2+2#<->2H#         1.383    0.532    3.706   6.17e+02   5.98e+06   1.03e-04 
2    :    2.6158776385130390e-14     1.1719795928582555e-16     2.6041578425844565e-14     4.4802538758061013e-03    (2):N2+2#<->2N#         3.746    2.404    3.706   1.24e-15   1.25e+03   9.90e-19 
3    :    1.4589379641004495e-08     1.4589327557847645e-08     5.2083156851689130e-14     9.9999643006363992e-01    (3):N#+H#<->NH#+#       1.386   -0.248    3.706   5.89e+02   8.26e+00   7.14e+01 
4    :    1.0198033161108150e-07     1.0198027952792465e-07     5.2083156851689130e-14     9.9999948928233484e-01    (4):NH#+H#<->NH2#+#     1.379   -0.652    3.706   6.56e+02   8.53e-03   7.70e+04 
5    :    3.0380468348414830e-06     3.0380467827583258e-06     5.2083156851689130e-14     9.9999998285636804e-01    (5):NH2#+H#<->NH3+2#    1.694   -0.788    3.706   2.89e+00   3.60e-06   8.03e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.8124735277533698e-14	   -2.6041578425844565e-14	    5.2083156851689130e-14	
Eapp : 	                     3.706	                     3.706	                     3.706	

Elapsed time: 00:00:02.484. Try numeric 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
-1.35e-19	-1.35e-19	-1.35e-19	-1.35e-19	-1.35e-19	
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: 00:00:00.047. 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-08	3.21e-08	3.21e-08	3.21e-08	3.21e-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
4.60e-09	4.60e-09	4.60e-09	4.60e-09	4.60e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.55e-10	1.55e-10	1.55e-10	1.55e-10	1.55e-10	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.35e-19	-1.35e-19	-1.35e-19		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.21e-08	 3.21e-08	 3.21e-08		(3):N#+H#<->NH#+#   
   4.60e-09	 4.60e-09	 4.60e-09		(4):NH#+H#<->NH2#+# 
   1.55e-10	 1.55e-10	 1.55e-10		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.62e-01	-1.62e-01	-1.62e-01	-1.62e-01	-1.62e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-6.12e-10	-6.12e-10	-6.12e-10	-6.12e-10	-6.12e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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-09	-3.84e-09	-3.84e-09	-3.84e-09	-3.84e-09	
Calculate the degree of rate control of intermediate of species (Q_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
-2.60e-05	-2.60e-05	-2.60e-05	-2.60e-05	-2.60e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.84e+00	-1.84e+00	-1.84e+00	-1.84e+00	-1.84e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		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
  -1.84	  -1.84	  -1.84	  -1.84	  -1.84		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.62e-01	-1.62e-01	-1.62e-01		Q_H  
  -6.12e-10	-6.12e-10	-6.12e-10		Q_N  
  -3.84e-09	-3.84e-09	-3.84e-09		Q_NH 
  -2.60e-05	-2.60e-05	-2.60e-05		Q_NH2
  -1.84e+00	-1.84e+00	-1.84e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.16	  -0.16	  -0.16		Q_H
  -1.84	  -1.84	  -1.84		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
6.74e-02	6.74e-02	6.74e-02	6.74e-02	6.74e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.03e-03	9.03e-03	9.03e-03	9.03e-03	9.03e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.07	   0.07	   0.07	   0.07	   0.07		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.74e-02	 6.74e-02	 6.74e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.03e-03	 9.03e-03	 9.03e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.07	   0.07	   0.07		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.050. 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    :    22/  401; Percent :   5.48%; Used Time :      00:01:08; Left Time :      00:20:10

D:\CATKINAS\Examples/result_curve/par1/data246.mat

Run the sample 247 now @ E1/eV: 0.46 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.307    0.849   -0.542    1.385    0.849    0.535    6.00e+02   6.12e+06   9.80e-05    TST     TST
(2):N2+2#<->2N#         2.258    1.338    0.920    3.762    1.338    2.424    9.47e-16   1.35e+03   7.01e-19    TST     TST
(3):N#+H#<->NH#+#       1.385    1.634   -0.249    1.385    1.634   -0.249    5.93e+02   8.10e+00   7.32e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.377    2.034   -0.657    1.377    2.034   -0.657    6.78e+02   8.16e-03   8.32e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.691    0.912    0.779    1.691    2.488   -0.797    3.02e+00   3.25e-06   9.29e+05    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.693. Damped up, return with the residue |dy/dt| ~= 10^00003, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.000
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
Q_H      =   7.8975093619e-02
Q_N      =   2.5813508645e-10
Q_NH     =   1.6207302068e-09
Q_NH2    =   1.1558217235e-05
Q_v      =   9.2101334628e-01
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    :    3.8165882612606634e+04     3.8165882612606634e+04     5.9946588916547353e-14     1.0000000000000000e+00    (1):H2+2#<->2H#         1.385    0.535    3.722   6.00e+02   6.12e+06   9.80e-05 
2    :    2.0072124461541260e-14     8.9928156025476974e-17     1.9982196305515784e-14     4.4802510166665104e-03    (2):N2+2#<->2N#         3.762    2.424    3.722   9.47e-16   1.35e+03   7.01e-19 
3    :    1.2095840379658580e-08     1.2095800415265968e-08     3.9964392611031569e-14     9.9999669602182595e-01    (3):N#+H#<->NH#+#       1.385   -0.249    3.722   5.93e+02   8.10e+00   7.32e+01 
4    :    8.6833142147163378e-08     8.6833102182770778e-08     3.9964392611031569e-14     9.9999953975646139e-01    (4):NH#+H#<->NH2#+#     1.377   -0.657    3.722   6.78e+02   8.16e-03   8.32e+04 
5    :    2.7572179604975234e-06     2.7572179205331308e-06     3.9964392611031569e-14     9.9999998550553737e-01    (5):NH2#+H#<->NH3+2#    1.691   -0.797    3.722   3.02e+00   3.25e-06   9.29e+05 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.9946588916547353e-14	   -1.9982196305515784e-14	    3.9964392611031569e-14	
Eapp : 	                     3.722	                     3.722	                     3.722	

Elapsed time: 00:00:02.481. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.03e-19	-1.03e-19	-1.03e-19	-1.03e-19	-1.03e-19	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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
2.97e-08	2.97e-08	2.97e-08	2.97e-08	2.97e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.14e-09	4.14e-09	4.14e-09	4.14e-09	4.14e-09	
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
1.31e-10	1.31e-10	1.31e-10	1.31e-10	1.31e-10	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.03e-19	-1.03e-19	-1.03e-19		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.97e-08	 2.97e-08	 2.97e-08		(3):N#+H#<->NH#+#   
   4.14e-09	 4.14e-09	 4.14e-09		(4):NH#+H#<->NH2#+# 
   1.31e-10	 1.31e-10	 1.31e-10		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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: 00:00:00.049. 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-10	-5.16e-10	-5.16e-10	-5.16e-10	-5.16e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.24e-09	-3.24e-09	-3.24e-09	-3.24e-09	-3.24e-09	
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
-2.31e-05	-2.31e-05	-2.31e-05	-2.31e-05	-2.31e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.84e+00	-1.84e+00	-1.84e+00	-1.84e+00	-1.84e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.16	  -0.16	  -0.16	  -0.16	  -0.16		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
  -1.84	  -1.84	  -1.84	  -1.84	  -1.84		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.58e-01	-1.58e-01	-1.58e-01		Q_H  
  -5.16e-10	-5.16e-10	-5.16e-10		Q_N  
  -3.24e-09	-3.24e-09	-3.24e-09		Q_NH 
  -2.31e-05	-2.31e-05	-2.31e-05		Q_NH2
  -1.84e+00	-1.84e+00	-1.84e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.16	  -0.16	  -0.16		Q_H
  -1.84	  -1.84	  -1.84		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
6.55e-02	6.55e-02	6.55e-02	6.55e-02	6.55e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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
9.02e-03	9.02e-03	9.02e-03	9.02e-03	9.02e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.07	   0.07	   0.07	   0.07	   0.07		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.55e-02	 6.55e-02	 6.55e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.02e-03	 9.02e-03	 9.02e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.07	   0.07	   0.07		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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    :   376/  401; Percent :  93.76%; Used Time :      00:10:10; Left Time :      00:00:41

D:\CATKINAS\Examples/result_curve/par1/data247.mat

Run the sample 248 now @ E1/eV: 0.47 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.309    0.848   -0.539    1.386    0.848    0.538    5.83e+02   6.27e+06   9.31e-05    TST     TST
(2):N2+2#<->2N#         2.273    1.333    0.940    3.777    1.333    2.444    7.23e-16   1.46e+03   4.97e-19    TST     TST
(3):N#+H#<->NH#+#       1.385    1.635   -0.251    1.385    1.635   -0.251    5.97e+02   7.95e+00   7.51e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.376    2.037   -0.661    1.376    2.037   -0.661    7.01e+02   7.80e-03   8.99e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.689    0.918    0.770    1.689    2.494   -0.805    3.16e+00   2.94e-06   1.08e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.671. Damped up, return with the residue |dy/dt| ~= 10^00002, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:00.966
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
Q_H      =   7.7114236782e-02
Q_N      =   2.1769022418e-10
Q_NH     =   1.3667929213e-09
Q_NH2    =   1.0264751025e-05
Q_v      =   9.2287549688e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.7264757122844821e+04     3.7264757122844821e+04     4.5993661543724208e-14     1.0000000000000000e+00    (1):H2+2#<->2H#         1.386    0.538    3.739   5.83e+02   6.27e+06   9.31e-05 
2    :    1.5400217313297205e-14     6.8996798722468209e-17     1.5331220514574736e-14     4.4802483834363444e-03    (2):N2+2#<->2N#         3.777    2.444    3.739   7.23e-16   1.46e+03   4.97e-19 
3    :    1.0027504643061699e-08     1.0027473980620670e-08     3.0662441029149472e-14     9.9999694216635937e-01    (3):N#+H#<->NH#+#       1.385   -0.251    3.739   5.97e+02   7.95e+00   7.51e+01 
4    :    7.3928553367205306e-08     7.3928522704764274e-08     3.0662441029149472e-14     9.9999958524224219e-01    (4):NH#+H#<->NH2#+#     1.376   -0.661    3.739   7.01e+02   7.80e-03   8.99e+04 
5    :    2.5021038157810064e-06     2.5021037851185654e-06     3.0662441029149472e-14     9.9999998774533616e-01    (5):NH2#+H#<->NH3+2#    1.689   -0.805    3.739   3.16e+00   2.94e-06   1.08e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.5993661543724208e-14	   -1.5331220514574736e-14	    3.0662441029149472e-14	
Eapp : 	                     3.739	                     3.739	                     3.739	

Elapsed time: 00:00:02.482. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-7.85e-20	-7.85e-20	-7.85e-20	-7.85e-20	-7.85e-20	
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
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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.75e-08	2.75e-08	2.75e-08	2.75e-08	2.75e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-09	3.73e-09	3.73e-09	3.73e-09	3.73e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.11e-10	1.11e-10	1.11e-10	1.11e-10	1.11e-10	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.85e-20	-7.85e-20	-7.85e-20		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.75e-08	 2.75e-08	 2.75e-08		(3):N#+H#<->NH#+#   
   3.73e-09	 3.73e-09	 3.73e-09		(4):NH#+H#<->NH2#+# 
   1.11e-10	 1.11e-10	 1.11e-10		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.54e-01	-1.54e-01	-1.54e-01	-1.54e-01	-1.54e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.35e-10	-4.35e-10	-4.35e-10	-4.35e-10	-4.35e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.73e-09	-2.73e-09	-2.73e-09	-2.73e-09	-2.73e-09	
Calculate the degree of rate control of intermediate of species (Q_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
-2.05e-05	-2.05e-05	-2.05e-05	-2.05e-05	-2.05e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		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
  -1.85	  -1.85	  -1.85	  -1.85	  -1.85		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.54e-01	-1.54e-01	-1.54e-01		Q_H  
  -4.35e-10	-4.35e-10	-4.35e-10		Q_N  
  -2.73e-09	-2.73e-09	-2.73e-09		Q_NH 
  -2.05e-05	-2.05e-05	-2.05e-05		Q_NH2
  -1.85e+00	-1.85e+00	-1.85e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.15	  -0.15	  -0.15		Q_H
  -1.85	  -1.85	  -1.85		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
6.36e-02	6.36e-02	6.36e-02	6.36e-02	6.36e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.02e-03	9.02e-03	9.02e-03	9.02e-03	9.02e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.06	   0.06	   0.06	   0.06	   0.06		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.36e-02	 6.36e-02	 6.36e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.02e-03	 9.02e-03	 9.02e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.06	   0.06	   0.06		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.54e+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    :   191/  401; Percent :  47.63%; Used Time :      00:05:25; Left Time :      00:06:04

D:\CATKINAS\Examples/result_curve/par1/data248.mat

Run the sample 249 now @ E1/eV: 0.48 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.311    0.847   -0.536    1.388    0.847    0.541    5.67e+02   6.42e+06   8.84e-05    TST     TST
(2):N2+2#<->2N#         2.289    1.329    0.960    3.793    1.329    2.464    5.53e-16   1.57e+03   3.52e-19    TST     TST
(3):N#+H#<->NH#+#       1.384    1.636   -0.252    1.384    1.636   -0.252    6.01e+02   7.80e+00   7.71e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.374    2.040   -0.666    1.374    2.040   -0.666    7.25e+02   7.47e-03   9.71e+04    TST     TST
(5):NH2#+H#<->NH3+2#    1.686    0.924    0.762    1.686    2.500   -0.814    3.31e+00   2.66e-06   1.25e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.957. Damped up, return with the residue |dy/dt| ~= 10^00003, |dlog(y)/dt| ~= 10^00012.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.268
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
Q_H      =   7.5293630780e-02
Q_N      =   1.8357354064e-10
Q_NH     =   1.1525876919e-09
Q_NH2    =   9.1155997396e-06
Q_v      =   9.2469725228e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.6381432917302700e+04     3.6381432917302700e+04     3.5284991276302804e-14     1.0000000000000000e+00    (1):H2+2#<->2H#         1.388    0.541    3.755   5.67e+02   6.42e+06   8.84e-05 
2    :    1.1814596054987229e-14     5.2932296219627756e-17     1.1761663758767602e-14     4.4802459579042263e-03    (2):N2+2#<->2N#         3.793    2.464    3.755   5.53e-16   1.57e+03   3.52e-19 
3    :    8.3120515269782427e-09     8.3120280036507245e-09     2.3523327517535205e-14     9.9999716997332833e-01    (3):N#+H#<->NH#+#       1.384   -0.252    3.755   6.01e+02   7.80e+00   7.71e+01 
4    :    6.2935751412324057e-08     6.2935727888996539e-08     2.3523327517535205e-14     9.9999962623267391e-01    (4):NH#+H#<->NH2#+#     1.374   -0.666    3.755   7.25e+02   7.47e-03   9.71e+04 
5    :    2.2703774891477169e-06     2.2703774656243893e-06     2.3523327517535205e-14     9.9999998963902359e-01    (5):NH2#+H#<->NH3+2#    1.686   -0.814    3.755   3.31e+00   2.66e-06   1.25e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.5284991276302804e-14	   -1.1761663758767602e-14	    2.3523327517535205e-14	
Eapp : 	                     3.755	                     3.755	                     3.755	

Elapsed time: 00:00:02.746. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-20	-5.99e-20	-5.99e-20	-5.99e-20	-5.99e-20	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.054. 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 ((4):NH#+H#<->NH2#+#)
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
3.36e-09	3.36e-09	3.36e-09	3.36e-09	3.36e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.34e-11	9.34e-11	9.34e-11	9.34e-11	9.34e-11	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.99e-20	-5.99e-20	-5.99e-20		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.55e-08	 2.55e-08	 2.55e-08		(3):N#+H#<->NH#+#   
   3.36e-09	 3.36e-09	 3.36e-09		(4):NH#+H#<->NH2#+# 
   9.34e-11	 9.34e-11	 9.34e-11		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_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
-3.67e-10	-3.67e-10	-3.67e-10	-3.67e-10	-3.67e-10	
Calculate the degree of rate control of intermediate of species (Q_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
-2.31e-09	-2.31e-09	-2.31e-09	-2.31e-09	-2.31e-09	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.82e-05	-1.82e-05	-1.82e-05	-1.82e-05	-1.82e-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
-1.85e+00	-1.85e+00	-1.85e+00	-1.85e+00	-1.85e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		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
  -1.85	  -1.85	  -1.85	  -1.85	  -1.85		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.51e-01	-1.51e-01	-1.51e-01		Q_H  
  -3.67e-10	-3.67e-10	-3.67e-10		Q_N  
  -2.31e-09	-2.31e-09	-2.31e-09		Q_NH 
  -1.82e-05	-1.82e-05	-1.82e-05		Q_NH2
  -1.85e+00	-1.85e+00	-1.85e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.15	  -0.15	  -0.15		Q_H
  -1.85	  -1.85	  -1.85		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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-02	6.18e-02	6.18e-02	6.18e-02	6.18e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.02e-03	9.02e-03	9.02e-03	9.02e-03	9.02e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.06	   0.06	   0.06	   0.06	   0.06		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.18e-02	 6.18e-02	 6.18e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.02e-03	 9.02e-03	 9.02e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.06	   0.06	   0.06		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.050. 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    :    62/  401; Percent :  15.46%; Used Time :      00:02:08; Left Time :      00:11:58

D:\CATKINAS\Examples/result_curve/par1/data249.mat

Run the sample 250 now @ E1/eV: 0.49 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.312    0.845   -0.533    1.389    0.845    0.544    5.52e+02   6.57e+06   8.39e-05    TST     TST
(2):N2+2#<->2N#         2.304    1.324    0.980    3.809    1.324    2.484    4.22e-16   1.69e+03   2.49e-19    TST     TST
(3):N#+H#<->NH#+#       1.384    1.638   -0.254    1.384    1.638   -0.254    6.05e+02   7.65e+00   7.91e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.372    2.042   -0.670    1.372    2.042   -0.670    7.50e+02   7.14e-03   1.05e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.684    0.930    0.753    1.684    2.506   -0.822    3.46e+00   2.40e-06   1.44e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.027. Damped up, return with the residue |dy/dt| ~= 10^00002, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.333
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
Q_H      =   7.3512574224e-02
Q_N      =   1.5479643939e-10
Q_NH     =   9.7190754067e-10
Q_NH2    =   8.0947192450e-06
Q_v      =   9.2647932993e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.5515729230827390e+04     3.5515729230827390e+04     2.7067084245389005e-14     1.0000000000000000e+00    (1):H2+2#<->2H#         1.389    0.544    3.771   5.52e+02   6.57e+06   8.39e-05 
2    :    9.0629657103686511e-15     4.0604295238982034e-17     9.0223614151296689e-15     4.4802437233683835e-03    (2):N2+2#<->2N#         3.809    2.484    3.771   4.22e-16   1.69e+03   2.49e-19 
3    :    6.8894257200718053e-09     6.8894076753489753e-09     1.8044722830259338e-14     9.9999738080885647e-01    (3):N#+H#<->NH#+#       1.384   -0.254    3.771   6.05e+02   7.65e+00   7.91e+01 
4    :    5.3572519103074534e-08     5.3572501058351705e-08     1.8044722830259338e-14     9.9999966317203048e-01    (4):NH#+H#<->NH2#+#     1.372   -0.670    3.771   7.50e+02   7.14e-03   1.05e+05 
5    :    2.0599195059857260e-06     2.0599194879410032e-06     1.8044722830259338e-14     9.9999999124008354e-01    (5):NH2#+H#<->NH3+2#    1.684   -0.822    3.771   3.46e+00   2.40e-06   1.44e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7067084245389005e-14	   -9.0223614151296689e-15	    1.8044722830259338e-14	
Eapp : 	                     3.771	                     3.771	                     3.771	

Elapsed time: 00:00:02.845. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-4.57e-20	-4.57e-20	-4.57e-20	-4.57e-20	-4.57e-20	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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
2.36e-08	2.36e-08	2.36e-08	2.36e-08	2.36e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.03e-09	3.03e-09	3.03e-09	3.03e-09	3.03e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
7.90e-11	7.90e-11	7.90e-11	7.90e-11	7.90e-11	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.57e-20	-4.57e-20	-4.57e-20		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.36e-08	 2.36e-08	 2.36e-08		(3):N#+H#<->NH#+#   
   3.03e-09	 3.03e-09	 3.03e-09		(4):NH#+H#<->NH2#+# 
   7.90e-11	 7.90e-11	 7.90e-11		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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-01	-1.47e-01	-1.47e-01	-1.47e-01	-1.47e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.10e-10	-3.10e-10	-3.10e-10	-3.10e-10	-3.10e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.94e-09	-1.94e-09	-1.94e-09	-1.94e-09	-1.94e-09	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.62e-05	-1.62e-05	-1.62e-05	-1.62e-05	-1.62e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.85e+00	-1.85e+00	-1.85e+00	-1.85e+00	-1.85e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.15	  -0.15	  -0.15	  -0.15	  -0.15		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
  -1.85	  -1.85	  -1.85	  -1.85	  -1.85		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.47e-01	-1.47e-01	-1.47e-01		Q_H  
  -3.10e-10	-3.10e-10	-3.10e-10		Q_N  
  -1.94e-09	-1.94e-09	-1.94e-09		Q_NH 
  -1.62e-05	-1.62e-05	-1.62e-05		Q_NH2
  -1.85e+00	-1.85e+00	-1.85e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.15	  -0.15	  -0.15		Q_H
  -1.85	  -1.85	  -1.85		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
6.00e-02	6.00e-02	6.00e-02	6.00e-02	6.00e-02	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.02e-03	9.02e-03	9.02e-03	9.02e-03	9.02e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.06	   0.06	   0.06	   0.06	   0.06		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.00e-02	 6.00e-02	 6.00e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.02e-03	 9.02e-03	 9.02e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.06	   0.06	   0.06		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.54e+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    :   184/  401; Percent :  45.88%; Used Time :      00:05:15; Left Time :      00:06:20

D:\CATKINAS\Examples/result_curve/par1/data250.mat

Run the sample 251 now @ E1/eV: 0.5 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.314    0.844   -0.530    1.391    0.844    0.547    5.36e+02   6.73e+06   7.97e-05    TST     TST
(2):N2+2#<->2N#         2.320    1.320    1.000    3.824    1.320    2.504    3.23e-16   1.83e+03   1.77e-19    TST     TST
(3):N#+H#<->NH#+#       1.384    1.639   -0.255    1.384    1.639   -0.255    6.10e+02   7.51e+00   8.12e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.370    2.045   -0.675    1.370    2.045   -0.675    7.75e+02   6.83e-03   1.13e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.681    0.936    0.745    1.681    2.512   -0.831    3.62e+00   2.17e-06   1.67e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.114. Damped up, return with the residue |dy/dt| ~= 10^00002, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.435
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
Q_H      =   7.1770369800e-02
Q_N      =   1.3052449454e-10
Q_NH     =   8.1951345738e-10
Q_NH2    =   7.1878415645e-06
Q_v      =   9.2822244141e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.4667457896192085e+04     3.4667457896192085e+04     2.0761238579464464e-14     1.0000000000000000e+00    (1):H2+2#<->2H#         1.391    0.547    3.788   5.36e+02   6.73e+06   7.97e-05 
2    :    6.9515575174443559e-15     3.1144657622867889e-17     6.9204128598214873e-15     4.4802416645065455e-03    (2):N2+2#<->2N#         3.824    2.504    3.788   3.23e-16   1.83e+03   1.77e-19 
3    :    5.7097638964761224e-09     5.7097500556504030e-09     1.3840825719642975e-14     9.9999757593729433e-01    (3):N#+H#<->NH#+#       1.384   -0.255    3.788   6.10e+02   7.51e+00   8.12e+01 
4    :    4.5598130903826894e-08     4.5598117063001176e-08     1.3840825719642975e-14     9.9999969646067843e-01    (4):NH#+H#<->NH2#+#     1.370   -0.675    3.788   7.75e+02   6.83e-03   1.13e+05 
5    :    1.8687996862302233e-06     1.8687996723893974e-06     1.3840825719642975e-14     9.9999999259373495e-01    (5):NH2#+H#<->NH3+2#    1.681   -0.831    3.788   3.62e+00   2.17e-06   1.67e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0761238579464464e-14	   -6.9204128598214873e-15	    1.3840825719642975e-14	
Eapp : 	                     3.788	                     3.788	                     3.788	

Elapsed time: 00:00:02.981. Try numeric 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
-3.49e-20	-3.49e-20	-3.49e-20	-3.49e-20	-3.49e-20	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.18e-08	2.18e-08	2.18e-08	2.18e-08	2.18e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-09	2.73e-09	2.73e-09	2.73e-09	2.73e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
6.68e-11	6.68e-11	6.68e-11	6.68e-11	6.68e-11	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.49e-20	-3.49e-20	-3.49e-20		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.18e-08	 2.18e-08	 2.18e-08		(3):N#+H#<->NH#+#   
   2.73e-09	 2.73e-09	 2.73e-09		(4):NH#+H#<->NH2#+# 
   6.68e-11	 6.68e-11	 6.68e-11		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.44e-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: 00:00:00.048. 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-10	-2.61e-10	-2.61e-10	-2.61e-10	-2.61e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.64e-09	-1.64e-09	-1.64e-09	-1.64e-09	-1.64e-09	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.44e-05	-1.44e-05	-1.44e-05	-1.44e-05	-1.44e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.86e+00	-1.86e+00	-1.86e+00	-1.86e+00	-1.86e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		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
  -1.86	  -1.86	  -1.86	  -1.86	  -1.86		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.44e-01	-1.44e-01	-1.44e-01		Q_H  
  -2.61e-10	-2.61e-10	-2.61e-10		Q_N  
  -1.64e-09	-1.64e-09	-1.64e-09		Q_NH 
  -1.44e-05	-1.44e-05	-1.44e-05		Q_NH2
  -1.86e+00	-1.86e+00	-1.86e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		Q_H
  -1.86	  -1.86	  -1.86		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
5.83e-02	5.83e-02	5.83e-02	5.83e-02	5.83e-02	
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: 00:00:00.074. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.02e-03	9.02e-03	9.02e-03	9.02e-03	9.02e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.06	   0.06	   0.06	   0.06	   0.06		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.83e-02	 5.83e-02	 5.83e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.02e-03	 9.02e-03	 9.02e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.06	   0.06	   0.06		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.053. 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    :    83/  401; Percent :  20.69%; Used Time :      00:02:42; Left Time :      00:10:33

D:\CATKINAS\Examples/result_curve/par1/data251.mat

Run the sample 252 now @ E1/eV: 0.51 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.315    0.842   -0.527    1.393    0.842    0.550    5.22e+02   6.89e+06   7.57e-05    TST     TST
(2):N2+2#<->2N#         2.336    1.316    1.020    3.840    1.316    2.524    2.47e-16   1.97e+03   1.25e-19    TST     TST
(3):N#+H#<->NH#+#       1.383    1.640   -0.257    1.383    1.640   -0.257    6.14e+02   7.36e+00   8.33e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.368    2.047   -0.679    1.368    2.047   -0.679    8.02e+02   6.54e-03   1.23e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.678    0.942    0.737    1.678    2.518   -0.839    3.79e+00   1.96e-06   1.93e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.714. Damped up, return with the residue |dy/dt| ~= 10^00001, |dlog(y)/dt| ~= 10^00014.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.042
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
Q_H      =   7.0066324698e-02
Q_N      =   1.1005345503e-10
Q_NH     =   6.9098374247e-10
Q_NH2    =   6.3822792376e-06
Q_v      =   9.2992729222e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.3836423960116299e+04     3.3836423960116299e+04     1.5923049467926919e-14     1.0000000000000000e+00    (1):H2+2#<->2H#         1.393    0.550    3.804   5.22e+02   6.89e+06   7.57e-05 
2    :    5.3315698673171069e-15     2.3886711341466794e-17     5.3076831559756400e-15     4.4802397672576684e-03    (2):N2+2#<->2N#         3.840    2.524    3.804   2.47e-16   1.97e+03   1.25e-19 
3    :    4.7316704216174163e-09     4.7316598062511045e-09     1.0615366311951280e-14     9.9999775652880141e-01    (3):N#+H#<->NH#+#       1.383   -0.257    3.804   6.14e+02   7.36e+00   8.33e+01 
4    :    3.8807281046779100e-08     3.8807270431412791e-08     1.0615366311951280e-14     9.9999972645941626e-01    (4):NH#+H#<->NH2#+#     1.368   -0.679    3.804   8.02e+02   6.54e-03   1.23e+05 
5    :    1.6952605496907586e-06     1.6952605390753923e-06     1.0615366311951280e-14     9.9999999373820958e-01    (5):NH2#+H#<->NH3+2#    1.678   -0.839    3.804   3.79e+00   1.96e-06   1.93e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5923049467926919e-14	   -5.3076831559756400e-15	    1.0615366311951280e-14	
Eapp : 	                     3.804	                     3.804	                     3.804	

Elapsed time: 00:00:02.556. Try numeric 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
-2.66e-20	-2.66e-20	-2.66e-20	-2.66e-20	-2.66e-20	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.055. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.02e-08	2.02e-08	2.02e-08	2.02e-08	2.02e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.46e-09	2.46e-09	2.46e-09	2.46e-09	2.46e-09	
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
5.64e-11	5.64e-11	5.64e-11	5.64e-11	5.64e-11	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.66e-20	-2.66e-20	-2.66e-20		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.02e-08	 2.02e-08	 2.02e-08		(3):N#+H#<->NH#+#   
   2.46e-09	 2.46e-09	 2.46e-09		(4):NH#+H#<->NH2#+# 
   5.64e-11	 5.64e-11	 5.64e-11		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.40e-01	-1.40e-01	-1.40e-01	-1.40e-01	-1.40e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.20e-10	-2.20e-10	-2.20e-10	-2.20e-10	-2.20e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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-09	-1.38e-09	-1.38e-09	-1.38e-09	-1.38e-09	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.28e-05	-1.28e-05	-1.28e-05	-1.28e-05	-1.28e-05	
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
-1.86e+00	-1.86e+00	-1.86e+00	-1.86e+00	-1.86e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		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
  -1.86	  -1.86	  -1.86	  -1.86	  -1.86		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.40e-01	-1.40e-01	-1.40e-01		Q_H  
  -2.20e-10	-2.20e-10	-2.20e-10		Q_N  
  -1.38e-09	-1.38e-09	-1.38e-09		Q_NH 
  -1.28e-05	-1.28e-05	-1.28e-05		Q_NH2
  -1.86e+00	-1.86e+00	-1.86e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		Q_H
  -1.86	  -1.86	  -1.86		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
5.66e-02	5.66e-02	5.66e-02	5.66e-02	5.66e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.096. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.01e-03	9.01e-03	9.01e-03	9.01e-03	9.01e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.06	   0.06	   0.06	   0.06	   0.06		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.66e-02	 5.66e-02	 5.66e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.01e-03	 9.01e-03	 9.01e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.06	   0.06	   0.06		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.050. 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    :   161/  401; Percent :  40.14%; Used Time :      00:04:41; Left Time :      00:07:07

D:\CATKINAS\Examples/result_curve/par1/data252.mat

Run the sample 253 now @ E1/eV: 0.52 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.317    0.841   -0.524    1.394    0.841    0.553    5.07e+02   7.06e+06   7.19e-05    TST     TST
(2):N2+2#<->2N#         2.351    1.311    1.040    3.855    1.311    2.544    1.88e-16   2.13e+03   8.86e-20    TST     TST
(3):N#+H#<->NH#+#       1.383    1.641   -0.258    1.383    1.641   -0.258    6.18e+02   7.22e+00   8.55e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.366    2.050   -0.684    1.366    2.050   -0.684    8.29e+02   6.26e-03   1.32e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.676    0.948    0.728    1.676    2.524   -0.848    3.97e+00   1.77e-06   2.24e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.141. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.468
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
Q_H      =   6.8399751015e-02
Q_N      =   9.2788975593e-11
Q_NH     =   5.8258674671e-10
Q_NH2    =   5.6667510986e-06
Q_v      =   9.3159458156e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.3022426273643723e+04     3.3022426273643723e+04     1.2211282812495128e-14     1.0000000000000000e+00    (1):H2+2#<->2H#         1.394    0.553    3.820   5.07e+02   7.06e+06   7.19e-05 
2    :    4.0887461601606664e-15     1.8318555995624093e-17     4.0704276041650426e-15     4.4802380187143409e-03    (2):N2+2#<->2N#         3.855    2.544    3.820   1.88e-16   2.13e+03   8.86e-20 
3    :    3.9207837615723301e-09     3.9207756207171219e-09     8.1408552083300852e-15     9.9999792366636275e-01    (3):N#+H#<->NH#+#       1.383   -0.258    3.820   6.18e+02   7.22e+00   8.55e+01 
4    :    3.3024895514144826e-08     3.3024887373289617e-08     8.1408552083300852e-15     9.9999975349338488e-01    (4):NH#+H#<->NH2#+#     1.366   -0.684    3.820   8.29e+02   6.26e-03   1.32e+05 
5    :    1.5377021414000843e-06     1.5377021332592293e-06     8.1408552083300852e-15     9.9999999470583090e-01    (5):NH2#+H#<->NH3+2#    1.676   -0.848    3.820   3.97e+00   1.77e-06   2.24e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2211282812495128e-14	   -4.0704276041650426e-15	    8.1408552083300852e-15	
Eapp : 	                     3.820	                     3.820	                     3.820	

Elapsed time: 00:00:04.896. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.048. 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-20	-2.03e-20	-2.03e-20	-2.03e-20	-2.03e-20	
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
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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.87e-08	1.87e-08	1.87e-08	1.87e-08	1.87e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.22e-09	2.22e-09	2.22e-09	2.22e-09	2.22e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.77e-11	4.77e-11	4.77e-11	4.77e-11	4.77e-11	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.03e-20	-2.03e-20	-2.03e-20		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.87e-08	 1.87e-08	 1.87e-08		(3):N#+H#<->NH#+#   
   2.22e-09	 2.22e-09	 2.22e-09		(4):NH#+H#<->NH2#+# 
   4.77e-11	 4.77e-11	 4.77e-11		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-1.86e-10	-1.86e-10	-1.86e-10	-1.86e-10	-1.86e-10	
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
-1.17e-09	-1.17e-09	-1.17e-09	-1.17e-09	-1.17e-09	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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_v)
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
-1.86e+00	-1.86e+00	-1.86e+00	-1.86e+00	-1.86e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.14	  -0.14	  -0.14	  -0.14	  -0.14		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
  -1.86	  -1.86	  -1.86	  -1.86	  -1.86		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.37e-01	-1.37e-01	-1.37e-01		Q_H  
  -1.86e-10	-1.86e-10	-1.86e-10		Q_N  
  -1.17e-09	-1.17e-09	-1.17e-09		Q_NH 
  -1.13e-05	-1.13e-05	-1.13e-05		Q_NH2
  -1.86e+00	-1.86e+00	-1.86e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.14	  -0.14	  -0.14		Q_H
  -1.86	  -1.86	  -1.86		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
5.49e-02	5.49e-02	5.49e-02	5.49e-02	5.49e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.048. 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-03	9.01e-03	9.01e-03	9.01e-03	9.01e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.05	   0.05	   0.05	   0.05	   0.05		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.49e-02	 5.49e-02	 5.49e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.01e-03	 9.01e-03	 9.01e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.54e+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    :   235/  401; Percent :  58.60%; Used Time :      00:06:35; Left Time :      00:04:45

D:\CATKINAS\Examples/result_curve/par1/data253.mat

Run the sample 254 now @ E1/eV: 0.53 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.319    0.840   -0.521    1.396    0.840    0.556    4.93e+02   7.23e+06   6.83e-05    TST     TST
(2):N2+2#<->2N#         2.367    1.307    1.060    3.871    1.307    2.564    1.44e-16   2.30e+03   6.27e-20    TST     TST
(3):N#+H#<->NH#+#       1.383    1.642   -0.260    1.383    1.642   -0.260    6.22e+02   7.09e+00   8.78e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.364    2.052   -0.689    1.364    2.052   -0.689    8.57e+02   5.99e-03   1.43e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.673    0.954    0.720    1.673    2.530   -0.856    4.15e+00   1.60e-06   2.59e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.153. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.509
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
Q_H      =   6.6769966132e-02
Q_N      =   7.8229496847e-11
Q_NH     =   4.9117338373e-10
Q_NH2    =   5.0312271480e-06
Q_v      =   9.3322500207e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.2225258057510364e+04     3.2225258057510364e+04     9.3639532771860673e-15     1.0000000000000000e+00    (1):H2+2#<->2H#         1.396    0.556    3.837   4.93e+02   7.23e+06   6.83e-05 
2    :    3.1353649351939876e-15     1.4047176131965114e-17     3.1213177590620227e-15     4.4802364070248187e-03    (2):N2+2#<->2N#         3.871    2.564    3.837   1.44e-16   2.30e+03   6.27e-20 
3    :    3.2485847761721553e-09     3.2485785335366370e-09     6.2426355181240454e-15     9.9999807835228316e-01    (3):N#+H#<->NH#+#       1.383   -0.260    3.837   6.22e+02   7.09e+00   8.78e+01 
4    :    2.8101699998312018e-08     2.8101693755676500e-08     6.2426355181240454e-15     9.9999977785559169e-01    (4):NH#+H#<->NH2#+#     1.364   -0.689    3.837   8.57e+02   5.99e-03   1.43e+05 
5    :    1.3946681593422108e-06     1.3946681530995752e-06     6.2426355181240454e-15     9.9999999552392771e-01    (5):NH2#+H#<->NH3+2#    1.673   -0.856    3.837   4.15e+00   1.60e-06   2.59e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.3639532771860673e-15	   -3.1213177590620227e-15	    6.2426355181240454e-15	
Eapp : 	                     3.837	                     3.837	                     3.837	

Elapsed time: 00:00:05.010. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-20	-1.55e-20	-1.55e-20	-1.55e-20	-1.55e-20	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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
1.73e-08	1.73e-08	1.73e-08	1.73e-08	1.73e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.00e-09	2.00e-09	2.00e-09	2.00e-09	2.00e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.03e-11	4.03e-11	4.03e-11	4.03e-11	4.03e-11	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.55e-20	-1.55e-20	-1.55e-20		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.73e-08	 1.73e-08	 1.73e-08		(3):N#+H#<->NH#+#   
   2.00e-09	 2.00e-09	 2.00e-09		(4):NH#+H#<->NH2#+# 
   4.03e-11	 4.03e-11	 4.03e-11		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.34e-01	-1.34e-01	-1.34e-01	-1.34e-01	-1.34e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.56e-10	-1.56e-10	-1.56e-10	-1.56e-10	-1.56e-10	
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
-9.82e-10	-9.82e-10	-9.82e-10	-9.82e-10	-9.82e-10	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.01e-05	-1.01e-05	-1.01e-05	-1.01e-05	-1.01e-05	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.87e+00	-1.87e+00	-1.87e+00	-1.87e+00	-1.87e+00	
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  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.87	  -1.87	  -1.87	  -1.87	  -1.87		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.34e-01	-1.34e-01	-1.34e-01		Q_H  
  -1.56e-10	-1.56e-10	-1.56e-10		Q_N  
  -9.82e-10	-9.82e-10	-9.82e-10		Q_NH 
  -1.01e-05	-1.01e-05	-1.01e-05		Q_NH2
  -1.87e+00	-1.87e+00	-1.87e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		Q_H
  -1.87	  -1.87	  -1.87		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
5.33e-02	5.33e-02	5.33e-02	5.33e-02	5.33e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.049. 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-03	9.01e-03	9.01e-03	9.01e-03	9.01e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.05	   0.05	   0.05	   0.05	   0.05		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.33e-02	 5.33e-02	 5.33e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.01e-03	 9.01e-03	 9.01e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.54e+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    :   258/  401; Percent :  64.33%; Used Time :      00:07:11; Left Time :      00:04:03

D:\CATKINAS\Examples/result_curve/par1/data254.mat

Run the sample 255 now @ E1/eV: 0.54 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.320    0.838   -0.518    1.398    0.838    0.559    4.80e+02   7.40e+06   6.48e-05    TST     TST
(2):N2+2#<->2N#         2.382    1.302    1.080    3.887    1.302    2.584    1.10e-16   2.48e+03   4.44e-20    TST     TST
(3):N#+H#<->NH#+#       1.382    1.643   -0.261    1.382    1.643   -0.261    6.26e+02   6.95e+00   9.01e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.362    2.055   -0.693    1.362    2.055   -0.693    8.86e+02   5.73e-03   1.55e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.670    0.959    0.711    1.670    2.535   -0.865    4.34e+00   1.45e-06   3.00e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.184. Time's up, return with the residue |dy/dt| ~= 10^-0200, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.496
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
Q_H      =   6.5176293060e-02
Q_N      =   6.5951786626e-11
Q_NH     =   4.1408635033e-10
Q_NH2    =   4.4667904389e-06
Q_v      =   9.3481923967e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.1444707443122697e+04     3.1444707443122697e+04     7.1799416776254137e-15     1.0000000000000000e+00    (1):H2+2#<->2H#         1.398    0.559    3.853   4.80e+02   7.40e+06   6.48e-05 
2    :    2.4040847570239975e-15     1.0770864482193063e-17     2.3933138925418044e-15     4.4802349213037950e-03    (2):N2+2#<->2N#         3.887    2.584    3.853   1.10e-16   2.48e+03   4.44e-20 
3    :    2.6914062389399380e-09     2.6914014523121531e-09     4.7866277850836088e-15     9.9999822151419737e-01    (3):N#+H#<->NH#+#       1.382   -0.261    3.853   6.26e+02   6.95e+00   9.01e+01 
4    :    2.3910434333044332e-08     2.3910429546416545e-08     4.7866277850836088e-15     9.9999979981008635e-01    (4):NH#+H#<->NH2#+#     1.362   -0.693    3.853   8.86e+02   5.73e-03   1.55e+05 
5    :    1.2648332762306222e-06     1.2648332714439944e-06     4.7866277850836088e-15     9.9999999621560576e-01    (5):NH2#+H#<->NH3+2#    1.670   -0.865    3.853   4.34e+00   1.45e-06   3.00e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.1799416776254137e-15	   -2.3933138925418044e-15	    4.7866277850836088e-15	
Eapp : 	                     3.853	                     3.853	                     3.853	

Elapsed time: 00:00:04.870. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.18e-20	-1.18e-20	-1.18e-20	-1.18e-20	-1.18e-20	
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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.60e-08	1.60e-08	1.60e-08	1.60e-08	1.60e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.80e-09	1.80e-09	1.80e-09	1.80e-09	1.80e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.41e-11	3.41e-11	3.41e-11	3.41e-11	3.41e-11	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.18e-20	-1.18e-20	-1.18e-20		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.60e-08	 1.60e-08	 1.60e-08		(3):N#+H#<->NH#+#   
   1.80e-09	 1.80e-09	 1.80e-09		(4):NH#+H#<->NH2#+# 
   3.41e-11	 3.41e-11	 3.41e-11		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.32e-10	-1.32e-10	-1.32e-10	-1.32e-10	-1.32e-10	
Calculate the degree of rate control of intermediate of species (Q_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
-8.28e-10	-8.28e-10	-8.28e-10	-8.28e-10	-8.28e-10	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-8.93e-06	-8.93e-06	-8.93e-06	-8.93e-06	-8.93e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.87e+00	-1.87e+00	-1.87e+00	-1.87e+00	-1.87e+00	
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  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.87	  -1.87	  -1.87	  -1.87	  -1.87		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.30e-01	-1.30e-01	-1.30e-01		Q_H  
  -1.32e-10	-1.32e-10	-1.32e-10		Q_N  
  -8.28e-10	-8.28e-10	-8.28e-10		Q_NH 
  -8.93e-06	-8.93e-06	-8.93e-06		Q_NH2
  -1.87e+00	-1.87e+00	-1.87e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		Q_H
  -1.87	  -1.87	  -1.87		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
5.17e-02	5.17e-02	5.17e-02	5.17e-02	5.17e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.050. 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-03	9.01e-03	9.01e-03	9.01e-03	9.01e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.05	   0.05	   0.05	   0.05	   0.05		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.17e-02	 5.17e-02	 5.17e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.01e-03	 9.01e-03	 9.01e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		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
1.54e+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    :   291/  401; Percent :  72.56%; Used Time :      00:08:01; Left Time :      00:03:05

D:\CATKINAS\Examples/result_curve/par1/data255.mat

Run the sample 256 now @ E1/eV: 0.55 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.322    0.837   -0.515    1.399    0.837    0.562    4.67e+02   7.58e+06   6.15e-05    TST     TST
(2):N2+2#<->2N#         2.398    1.298    1.100    3.902    1.298    2.604    8.41e-17   2.67e+03   3.15e-20    TST     TST
(3):N#+H#<->NH#+#       1.382    1.644   -0.263    1.382    1.644   -0.263    6.30e+02   6.82e+00   9.24e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.360    2.058   -0.698    1.360    2.058   -0.698    9.16e+02   5.48e-03   1.67e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.668    0.965    0.703    1.668    2.541   -0.873    4.55e+00   1.31e-06   3.48e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.128. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.466
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
Q_H      =   6.3618060765e-02
Q_N      =   5.5598729700e-11
Q_NH     =   3.4908346373e-10
Q_NH2    =   3.9655141238e-06
Q_v      =   9.3637797332e-01
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    :    3.0680557989755795e+04     3.0680557989755795e+04     5.5048708659659252e-15     1.0000000000000000e+00    (1):H2+2#<->2H#         1.399    0.562    3.869   4.67e+02   7.58e+06   6.15e-05 
2    :    1.8432149889582276e-15     8.2580336362524624e-18     1.8349569553219751e-15     4.4802335515510576e-03    (2):N2+2#<->2N#         3.902    2.604    3.869   8.41e-17   2.67e+03   3.15e-20 
3    :    2.2296097316464583e-09     2.2296060617325475e-09     3.6699139106439501e-15     9.9999835401063308e-01    (3):N#+H#<->NH#+#       1.382   -0.263    3.869   6.30e+02   6.82e+00   9.24e+01 
4    :    2.0342619643579183e-08     2.0342615973665275e-08     3.6699139106439501e-15     9.9999981959482231e-01    (4):NH#+H#<->NH2#+#     1.360   -0.698    3.869   9.16e+02   5.48e-03   1.67e+05 
5    :    1.1469915556329318e-06     1.1469915519630177e-06     3.6699139106439501e-15     9.9999999680040019e-01    (5):NH2#+H#<->NH3+2#    1.668   -0.873    3.869   4.55e+00   1.31e-06   3.48e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.5048708659659252e-15	   -1.8349569553219751e-15	    3.6699139106439501e-15	
Eapp : 	                     3.869	                     3.869	                     3.869	

Elapsed time: 00:00:04.867. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-8.99e-21	-8.99e-21	-8.99e-21	-8.99e-21	-8.99e-21	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.052. 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-08	1.48e-08	1.48e-08	1.48e-08	1.48e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
1.62e-09	1.62e-09	1.62e-09	1.62e-09	1.62e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.88e-11	2.88e-11	2.88e-11	2.88e-11	2.88e-11	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.99e-21	-8.99e-21	-8.99e-21		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.48e-08	 1.48e-08	 1.48e-08		(3):N#+H#<->NH#+#   
   1.62e-09	 1.62e-09	 1.62e-09		(4):NH#+H#<->NH2#+# 
   2.88e-11	 2.88e-11	 2.88e-11		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-1.11e-10	-1.11e-10	-1.11e-10	-1.11e-10	-1.11e-10	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-6.98e-10	-6.98e-10	-6.98e-10	-6.98e-10	-6.98e-10	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-7.93e-06	-7.93e-06	-7.93e-06	-7.93e-06	-7.93e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.87e+00	-1.87e+00	-1.87e+00	-1.87e+00	-1.87e+00	
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  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.87	  -1.87	  -1.87	  -1.87	  -1.87		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.27e-01	-1.27e-01	-1.27e-01		Q_H  
  -1.11e-10	-1.11e-10	-1.11e-10		Q_N  
  -6.98e-10	-6.98e-10	-6.98e-10		Q_NH 
  -7.93e-06	-7.93e-06	-7.93e-06		Q_NH2
  -1.87e+00	-1.87e+00	-1.87e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.13	  -0.13	  -0.13		Q_H
  -1.87	  -1.87	  -1.87		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
5.01e-02	5.01e-02	5.01e-02	5.01e-02	5.01e-02	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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: 00:00:00.059. 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-03	9.01e-03	9.01e-03	9.01e-03	9.01e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.05	   0.05	   0.05	   0.05	   0.05		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.01e-02	 5.01e-02	 5.01e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.01e-03	 9.01e-03	 9.01e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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    :   377/  401; Percent :  94.01%; Used Time :      00:10:13; Left Time :      00:00:39

D:\CATKINAS\Examples/result_curve/par1/data256.mat

Run the sample 257 now @ E1/eV: 0.56 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.324    0.836   -0.512    1.401    0.836    0.565    4.54e+02   7.76e+06   5.84e-05    TST     TST
(2):N2+2#<->2N#         2.414    1.294    1.120    3.918    1.294    2.624    6.43e-17   2.88e+03   2.23e-20    TST     TST
(3):N#+H#<->NH#+#       1.381    1.645   -0.264    1.381    1.645   -0.264    6.35e+02   6.69e+00   9.48e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.358    2.060   -0.702    1.358    2.060   -0.702    9.47e+02   5.24e-03   1.81e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.665    0.971    0.694    1.665    2.547   -0.882    4.76e+00   1.18e-06   4.02e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.138. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.466
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
Q_H      =   6.2094604463e-02
Q_N      =   4.6869017129e-11
Q_NH     =   2.9427292558e-10
Q_NH2    =   3.5203520110e-06
Q_v      =   9.3790187484e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.9932589178574712e+04     2.9932589178574712e+04     4.2202549756965222e-15     1.0000000000000000e+00    (1):H2+2#<->2H#         1.401    0.565    3.886   4.54e+02   7.76e+06   5.84e-05 
2    :    1.4130825968423069e-15     6.3309382767995565e-18     1.4067516585655075e-15     4.4802322885772955e-03    (2):N2+2#<->2N#         3.918    2.624    3.886   6.43e-17   2.88e+03   2.23e-20 
3    :    1.8469017325231268e-09     1.8468989190198096e-09     2.8135033171310149e-15     9.9999847663615904e-01    (3):N#+H#<->NH#+#       1.381   -0.264    3.886   6.35e+02   6.69e+00   9.48e+01 
4    :    1.7305797969423674e-08     1.7305795155920356e-08     2.8135033171310149e-15     9.9999983742423659e-01    (4):NH#+H#<->NH2#+#     1.358   -0.702    3.886   9.47e+02   5.24e-03   1.81e+05 
5    :    1.0400458707205234e-06     1.0400458679070201e-06     2.8135033171310149e-15     9.9999999729482769e-01    (5):NH2#+H#<->NH3+2#    1.665   -0.882    3.886   4.76e+00   1.18e-06   4.02e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.2202549756965222e-15	   -1.4067516585655075e-15	    2.8135033171310149e-15	
Eapp : 	                     3.886	                     3.886	                     3.886	

Elapsed time: 00:00:04.988. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-6.85e-21	-6.85e-21	-6.85e-21	-6.85e-21	-6.85e-21	
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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.37e-08	1.37e-08	1.37e-08	1.37e-08	1.37e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.46e-09	1.46e-09	1.46e-09	1.46e-09	1.46e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.44e-11	2.44e-11	2.44e-11	2.44e-11	2.44e-11	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.85e-21	-6.85e-21	-6.85e-21		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.37e-08	 1.37e-08	 1.37e-08		(3):N#+H#<->NH#+#   
   1.46e-09	 1.46e-09	 1.46e-09		(4):NH#+H#<->NH2#+# 
   2.44e-11	 2.44e-11	 2.44e-11		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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: 00:00:00.046. 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-11	-9.37e-11	-9.37e-11	-9.37e-11	-9.37e-11	
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
-5.89e-10	-5.89e-10	-5.89e-10	-5.89e-10	-5.89e-10	
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
-7.04e-06	-7.04e-06	-7.04e-06	-7.04e-06	-7.04e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.88e+00	-1.88e+00	-1.88e+00	-1.88e+00	-1.88e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		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
  -1.88	  -1.88	  -1.88	  -1.88	  -1.88		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.24e-01	-1.24e-01	-1.24e-01		Q_H  
  -9.37e-11	-9.37e-11	-9.37e-11		Q_N  
  -5.89e-10	-5.89e-10	-5.89e-10		Q_NH 
  -7.04e-06	-7.04e-06	-7.04e-06		Q_NH2
  -1.88e+00	-1.88e+00	-1.88e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_H
  -1.88	  -1.88	  -1.88		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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-02	4.86e-02	4.86e-02	4.86e-02	4.86e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.050. 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-03	9.01e-03	9.01e-03	9.01e-03	9.01e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.05	   0.05	   0.05	   0.05	   0.05		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.86e-02	 4.86e-02	 4.86e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.01e-03	 9.01e-03	 9.01e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.54e+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    :   207/  401; Percent :  51.62%; Used Time :      00:05:50; Left Time :      00:05:35

D:\CATKINAS\Examples/result_curve/par1/data257.mat

Run the sample 258 now @ E1/eV: 0.57 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.325    0.834   -0.509    1.402    0.834    0.568    4.41e+02   7.95e+06   5.55e-05    TST     TST
(2):N2+2#<->2N#         2.429    1.289    1.140    3.933    1.289    2.644    4.91e-17   3.11e+03   1.58e-20    TST     TST
(3):N#+H#<->NH#+#       1.381    1.646   -0.266    1.381    1.646   -0.266    6.39e+02   6.56e+00   9.73e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.356    2.063   -0.707    1.356    2.063   -0.707    9.79e+02   5.01e-03   1.95e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.663    0.977    0.686    1.663    2.553   -0.890    4.98e+00   1.07e-06   4.66e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.073. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.393
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
Q_H      =   6.0605265901e-02
Q_N      =   3.9508440351e-11
Q_NH     =   2.4805866133e-10
Q_NH2    =   3.1250411527e-06
Q_v      =   9.3939160877e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.9200576884077207e+04     2.9200576884077207e+04     3.2351644422052471e-15     1.0000000000000000e+00    (1):H2+2#<->2H#         1.402    0.568    3.902   4.41e+02   7.95e+06   5.55e-05 
2    :    1.0832413188732991e-15     4.8531714715500679e-18     1.0783881474017490e-15     4.4802311239363988e-03    (2):N2+2#<->2N#         3.933    2.644    3.902   4.91e-17   3.11e+03   1.58e-20 
3    :    1.5297654427528752e-09     1.5297632859765803e-09     2.1567762948034981e-15     9.9999859012614967e-01    (3):N#+H#<->NH#+#       1.381   -0.266    3.902   6.39e+02   6.56e+00   9.73e+01 
4    :    1.4721175688820819e-08     1.4721173532044524e-08     2.1567762948034981e-15     9.9999985349157294e-01    (4):NH#+H#<->NH2#+#     1.356   -0.707    3.902   9.79e+02   5.01e-03   1.95e+05 
5    :    9.4299824130374335e-07     9.4299823914696708e-07     2.1567762948034981e-15     9.9999999771285231e-01    (5):NH2#+H#<->NH3+2#    1.663   -0.890    3.902   4.98e+00   1.07e-06   4.66e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.2351644422052471e-15	   -1.0783881474017490e-15	    2.1567762948034981e-15	
Eapp : 	                     3.902	                     3.902	                     3.902	

Elapsed time: 00:00:04.845. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-5.22e-21	-5.22e-21	-5.22e-21	-5.22e-21	-5.22e-21	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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
1.27e-08	1.27e-08	1.27e-08	1.27e-08	1.27e-08	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.32e-09	1.32e-09	1.32e-09	1.32e-09	1.32e-09	
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
2.06e-11	2.06e-11	2.06e-11	2.06e-11	2.06e-11	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.22e-21	-5.22e-21	-5.22e-21		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.27e-08	 1.27e-08	 1.27e-08		(3):N#+H#<->NH#+#   
   1.32e-09	 1.32e-09	 1.32e-09		(4):NH#+H#<->NH2#+# 
   2.06e-11	 2.06e-11	 2.06e-11		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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: 00:00:00.049. 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-11	-7.90e-11	-7.90e-11	-7.90e-11	-7.90e-11	
Calculate the degree of rate control of intermediate of species (Q_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
-4.96e-10	-4.96e-10	-4.96e-10	-4.96e-10	-4.96e-10	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-6.25e-06	-6.25e-06	-6.25e-06	-6.25e-06	-6.25e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		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
  -1.88	  -1.88	  -1.88	  -1.88	  -1.88		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.21e-01	-1.21e-01	-1.21e-01		Q_H  
  -7.90e-11	-7.90e-11	-7.90e-11		Q_N  
  -4.96e-10	-4.96e-10	-4.96e-10		Q_NH 
  -6.25e-06	-6.25e-06	-6.25e-06		Q_NH2
  -1.88e+00	-1.88e+00	-1.88e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_H
  -1.88	  -1.88	  -1.88		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
4.71e-02	4.71e-02	4.71e-02	4.71e-02	4.71e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.054. 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-03	9.01e-03	9.01e-03	9.01e-03	9.01e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.05	   0.05	   0.05	   0.05	   0.05		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.71e-02	 4.71e-02	 4.71e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.01e-03	 9.01e-03	 9.01e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.053. 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    :   256/  401; Percent :  63.84%; Used Time :      00:07:05; Left Time :      00:04:05

D:\CATKINAS\Examples/result_curve/par1/data258.mat

Run the sample 259 now @ E1/eV: 0.58 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.327    0.833   -0.506    1.404    0.833    0.571    4.29e+02   8.14e+06   5.27e-05    TST     TST
(2):N2+2#<->2N#         2.445    1.285    1.160    3.949    1.285    2.664    3.75e-17   3.35e+03   1.12e-20    TST     TST
(3):N#+H#<->NH#+#       1.381    1.648   -0.267    1.381    1.648   -0.267    6.43e+02   6.44e+00   9.99e+01    TST     TST
(4):NH#+H#<->NH2#+#     1.354    2.065   -0.711    1.354    2.065   -0.711    1.01e+03   4.80e-03   2.11e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.660    0.983    0.677    1.660    2.559   -0.899    5.21e+00   9.66e-07   5.39e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.138. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.474
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
Q_H      =   5.9149393601e-02
Q_N      =   3.3302540807e-11
Q_NH     =   2.0909417040e-10
Q_NH2    =   2.7740151535e-06
Q_v      =   9.4084783214e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.8484293823552558e+04     2.8484293823552558e+04     2.4798242910100659e-15     1.0000000000000000e+00    (1):H2+2#<->2H#         1.404    0.571    3.918   4.29e+02   8.14e+06   5.27e-05 
2    :    8.3032815816883124e-16     3.7200611654759237e-18     8.2660809700335534e-16     4.4802300498636358e-03    (2):N2+2#<->2N#         3.949    2.664    3.918   3.75e-17   3.35e+03   1.12e-20 
3    :    1.2669888326332618e-09     1.2669871794170677e-09     1.6532161940067107e-15     9.9999869516119522e-01    (3):N#+H#<->NH#+#       1.381   -0.267    3.918   6.43e+02   6.44e+00   9.99e+01 
4    :    1.2521611991814492e-08     1.2521610338598298e-08     1.6532161940067107e-15     9.9999986797097729e-01    (4):NH#+H#<->NH2#+#     1.354   -0.711    3.918   1.01e+03   4.80e-03   2.11e+05 
5    :    8.5494101163552857e-07     8.5494100998231243e-07     1.6532161940067107e-15     9.9999999806628037e-01    (5):NH2#+H#<->NH3+2#    1.660   -0.899    3.918   5.21e+00   9.66e-07   5.39e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.4798242910100659e-15	   -8.2660809700335534e-16	    1.6532161940067107e-15	
Eapp : 	                     3.918	                     3.918	                     3.918	

Elapsed time: 00:00:04.933. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-3.97e-21	-3.97e-21	-3.97e-21	-3.97e-21	-3.97e-21	
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: 00:00:00.080. 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-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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.19e-09	1.19e-09	1.19e-09	1.19e-09	1.19e-09	
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
1.74e-11	1.74e-11	1.74e-11	1.74e-11	1.74e-11	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.97e-21	-3.97e-21	-3.97e-21		(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#+#   
   1.19e-09	 1.19e-09	 1.19e-09		(4):NH#+H#<->NH2#+# 
   1.74e-11	 1.74e-11	 1.74e-11		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-6.66e-11	-6.66e-11	-6.66e-11	-6.66e-11	-6.66e-11	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.18e-10	-4.18e-10	-4.18e-10	-4.18e-10	-4.18e-10	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-5.55e-06	-5.55e-06	-5.55e-06	-5.55e-06	-5.55e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		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
  -1.88	  -1.88	  -1.88	  -1.88	  -1.88		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.18e-01	-1.18e-01	-1.18e-01		Q_H  
  -6.66e-11	-6.66e-11	-6.66e-11		Q_N  
  -4.18e-10	-4.18e-10	-4.18e-10		Q_NH 
  -5.55e-06	-5.55e-06	-5.55e-06		Q_NH2
  -1.88e+00	-1.88e+00	-1.88e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_H
  -1.88	  -1.88	  -1.88		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
4.56e-02	4.56e-02	4.56e-02	4.56e-02	4.56e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 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
9.01e-03	9.01e-03	9.01e-03	9.01e-03	9.01e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.05	   0.05	   0.05	   0.05	   0.05		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.56e-02	 4.56e-02	 4.56e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.01e-03	 9.01e-03	 9.01e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.05	   0.05	   0.05		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.54e+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    :   294/  401; Percent :  73.31%; Used Time :      00:08:05; Left Time :      00:03:00

D:\CATKINAS\Examples/result_curve/par1/data259.mat

Run the sample 260 now @ E1/eV: 0.59 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.328    0.831   -0.503    1.406    0.831    0.574    4.17e+02   8.34e+06   5.00e-05    TST     TST
(2):N2+2#<->2N#         2.460    1.280    1.180    3.965    1.280    2.684    2.87e-17   3.62e+03   7.92e-21    TST     TST
(3):N#+H#<->NH#+#       1.380    1.649   -0.269    1.380    1.649   -0.269    6.48e+02   6.32e+00   1.02e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.352    2.068   -0.716    1.352    2.068   -0.716    1.05e+03   4.59e-03   2.28e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.657    0.989    0.668    1.657    2.565   -0.907    5.45e+00   8.73e-07   6.25e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.156. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^15632. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.505
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
Q_H      =   5.7726343102e-02
Q_N      =   2.8070404486e-11
Q_NH     =   1.7624356482e-10
Q_NH2    =   2.4623270247e-06
Q_v      =   9.4227119437e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.7783509985148514e+04     2.7783509985148514e+04     1.9006978662321774e-15     1.0000000000000000e+00    (1):H2+2#<->2H#         1.406    0.574    3.934   4.17e+02   8.34e+06   5.00e-05 
2    :    6.3641725047007008e-16     2.8512950593443805e-18     6.3356595541072575e-16     4.4802290592191821e-03    (2):N2+2#<->2N#         3.965    2.684    3.934   2.87e-17   3.62e+03   7.92e-21 
3    :    1.0492726677650276e-09     1.0492714006331167e-09     1.2671319108214515e-15     9.9999879237118272e-01    (3):N#+H#<->NH#+#       1.380   -0.269    3.934   6.48e+02   6.32e+00   1.02e+02 
4    :    1.0649902144788847e-08     1.0649900877656936e-08     1.2671319108214515e-15     9.9999988101938464e-01    (4):NH#+H#<->NH2#+#     1.352   -0.716    3.934   1.05e+03   4.59e-03   2.28e+05 
5    :    7.7504879776745650e-07     7.7504879650032454e-07     1.2671319108214515e-15     9.9999999836509401e-01    (5):NH2#+H#<->NH3+2#    1.657   -0.907    3.934   5.45e+00   8.73e-07   6.25e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.9006978662321774e-15	   -6.3356595541072575e-16	    1.2671319108214515e-15	
Eapp : 	                     3.934	                     3.934	                     3.934	

Elapsed time: 00:00:05.047. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.047. 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-21	-3.03e-21	-3.03e-21	-3.03e-21	-3.03e-21	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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 barrier of reaction ((3):N#+H#<->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
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: 00:00:00.049. 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-09	1.07e-09	1.07e-09	1.07e-09	1.07e-09	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.47e-11	1.47e-11	1.47e-11	1.47e-11	1.47e-11	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.03e-21	-3.03e-21	-3.03e-21		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.09e-08	 1.09e-08	 1.09e-08		(3):N#+H#<->NH#+#   
   1.07e-09	 1.07e-09	 1.07e-09		(4):NH#+H#<->NH2#+# 
   1.47e-11	 1.47e-11	 1.47e-11		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.15e-01	-1.15e-01	-1.15e-01	-1.15e-01	-1.15e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.61e-11	-5.61e-11	-5.61e-11	-5.61e-11	-5.61e-11	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.52e-10	-3.52e-10	-3.52e-10	-3.52e-10	-3.52e-10	
Calculate the degree of rate control of intermediate of species (Q_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
-4.92e-06	-4.92e-06	-4.92e-06	-4.92e-06	-4.92e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.88e+00	-1.88e+00	-1.88e+00	-1.88e+00	-1.88e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.12	  -0.12	  -0.12	  -0.12	  -0.12		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
  -1.88	  -1.88	  -1.88	  -1.88	  -1.88		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.15e-01	-1.15e-01	-1.15e-01		Q_H  
  -5.61e-11	-5.61e-11	-5.61e-11		Q_N  
  -3.52e-10	-3.52e-10	-3.52e-10		Q_NH 
  -4.92e-06	-4.92e-06	-4.92e-06		Q_NH2
  -1.88e+00	-1.88e+00	-1.88e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.12	  -0.12	  -0.12		Q_H
  -1.88	  -1.88	  -1.88		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
4.42e-02	4.42e-02	4.42e-02	4.42e-02	4.42e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.047. 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-03	9.01e-03	9.01e-03	9.01e-03	9.01e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.04	   0.04	   0.04	   0.04	   0.04		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.42e-02	 4.42e-02	 4.42e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.01e-03	 9.01e-03	 9.01e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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    :    27/  401; Percent :   6.73%; Used Time :      00:01:17; Left Time :      00:18:12

D:\CATKINAS\Examples/result_curve/par1/data260.mat

Run the sample 261 now @ E1/eV: 0.6 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.330    0.830   -0.500    1.407    0.830    0.577    4.06e+02   8.54e+06   4.75e-05    TST     TST
(2):N2+2#<->2N#         2.476    1.276    1.200    3.980    1.276    2.704    2.19e-17   3.90e+03   5.61e-21    TST     TST
(3):N#+H#<->NH#+#       1.380    1.650   -0.270    1.380    1.650   -0.270    6.52e+02   6.20e+00   1.05e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.350    2.070   -0.720    1.350    2.070   -0.720    1.08e+03   4.39e-03   2.46e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.655    0.995    0.660    1.655    2.571   -0.916    5.71e+00   7.89e-07   7.23e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.090. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.443
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
Q_H      =   5.6335477163e-02
Q_N      =   2.3659423450e-11
Q_NH     =   1.4854867900e-10
Q_NH2    =   2.1855805404e-06
Q_v      =   9.4366233708e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.7097993035136569e+04     2.7097993035136569e+04     1.4567117616429983e-15     1.0000000000000000e+00    (1):H2+2#<->2H#         1.407    0.577    3.951   4.06e+02   8.54e+06   4.75e-05 
2    :    4.8775584467775921e-16     2.1852574634264511e-18     4.8557058721433277e-16     4.4802281454365007e-03    (2):N2+2#<->2N#         3.980    2.704    3.951   2.19e-17   3.90e+03   5.61e-21 
3    :    8.6890500613184584e-10     8.6890403499067142e-10     9.7114117442866554e-16     9.9999888233907319e-01    (3):N#+H#<->NH#+#       1.380   -0.270    3.951   6.52e+02   6.20e+00   1.05e+02 
4    :    9.0573125654618726e-09     9.0573115943206984e-09     9.7114117442866554e-16     9.9999989277822010e-01    (4):NH#+H#<->NH2#+#     1.350   -0.720    3.951   1.08e+03   4.39e-03   2.46e+05 
5    :    7.0257113905831629e-07     7.0257113808717512e-07     9.7114117442866554e-16     9.9999999861773259e-01    (5):NH2#+H#<->NH3+2#    1.655   -0.916    3.951   5.71e+00   7.89e-07   7.23e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4567117616429983e-15	   -4.8557058721433277e-16	    9.7114117442866554e-16	
Eapp : 	                     3.951	                     3.951	                     3.951	

Elapsed time: 00:00:04.955. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.30e-21	-2.30e-21	-2.30e-21	-2.30e-21	-2.30e-21	
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
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: 00:00:00.053. 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 ((4):NH#+H#<->NH2#+#)
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
9.65e-10	9.65e-10	9.65e-10	9.65e-10	9.65e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.24e-11	1.24e-11	1.24e-11	1.24e-11	1.24e-11	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.30e-21	-2.30e-21	-2.30e-21		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.01e-08	 1.01e-08	 1.01e-08		(3):N#+H#<->NH#+#   
   9.65e-10	 9.65e-10	 9.65e-10		(4):NH#+H#<->NH2#+# 
   1.24e-11	 1.24e-11	 1.24e-11		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-4.73e-11	-4.73e-11	-4.73e-11	-4.73e-11	-4.73e-11	
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
-2.97e-10	-2.97e-10	-2.97e-10	-2.97e-10	-2.97e-10	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.37e-06	-4.37e-06	-4.37e-06	-4.37e-06	-4.37e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.89e+00	-1.89e+00	-1.89e+00	-1.89e+00	-1.89e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		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
  -1.89	  -1.89	  -1.89	  -1.89	  -1.89		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.13e-01	-1.13e-01	-1.13e-01		Q_H  
  -4.73e-11	-4.73e-11	-4.73e-11		Q_N  
  -2.97e-10	-2.97e-10	-2.97e-10		Q_NH 
  -4.37e-06	-4.37e-06	-4.37e-06		Q_NH2
  -1.89e+00	-1.89e+00	-1.89e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.11	  -0.11	  -0.11		Q_H
  -1.89	  -1.89	  -1.89		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
4.28e-02	4.28e-02	4.28e-02	4.28e-02	4.28e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.051. 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-03	9.01e-03	9.01e-03	9.01e-03	9.01e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.04	   0.04	   0.04	   0.04	   0.04		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.28e-02	 4.28e-02	 4.28e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.01e-03	 9.01e-03	 9.01e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.068. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.54e+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    :   324/  401; Percent :  80.79%; Used Time :      00:08:51; Left Time :      00:02:08

D:\CATKINAS\Examples/result_curve/par1/data261.mat

Run the sample 262 now @ E1/eV: 0.61 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.332    0.829   -0.497    1.409    0.829    0.580    3.95e+02   8.74e+06   4.51e-05    TST     TST
(2):N2+2#<->2N#         2.492    1.272    1.220    3.996    1.272    2.724    1.67e-17   4.21e+03   3.98e-21    TST     TST
(3):N#+H#<->NH#+#       1.379    1.651   -0.272    1.379    1.651   -0.272    6.56e+02   6.08e+00   1.08e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.348    2.073   -0.725    1.348    2.073   -0.725    1.12e+03   4.20e-03   2.66e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.652    1.000    0.651    1.652    2.576   -0.924    5.97e+00   7.13e-07   8.37e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.125. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.443
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
Q_H      =   5.4976165959e-02
Q_N      =   1.9940873937e-11
Q_NH     =   1.2520130655e-10
Q_NH2    =   1.9398691646e-06
Q_v      =   9.4502189403e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.6427508704964039e+04     2.6427508704964039e+04     1.1163573807602887e-15     1.0000000000000000e+00    (1):H2+2#<->2H#         1.409    0.580    3.967   3.95e+02   8.74e+06   4.51e-05 
2    :    3.7379380814484292e-16     1.6746812247466823e-18     3.7211912692009625e-16     4.4802273024751472e-03    (2):N2+2#<->2N#         3.996    2.724    3.967   1.67e-17   4.21e+03   3.98e-21 
3    :    7.1949093029000401e-10     7.1949018605175008e-10     7.4423825384019250e-16     9.9999896560439816e-01    (3):N#+H#<->NH#+#       1.379   -0.272    3.967   6.56e+02   6.08e+00   1.08e+02 
4    :    7.7023309572791105e-09     7.7023302130408558e-09     7.4423825384019250e-16     9.9999990337493183e-01    (4):NH#+H#<->NH2#+#     1.348   -0.725    3.967   1.12e+03   4.20e-03   2.66e+05 
5    :    6.3682579380066399e-07     6.3682579305642579e-07     7.4423825384019250e-16     9.9999999883133150e-01    (5):NH2#+H#<->NH3+2#    1.652   -0.924    3.967   5.97e+00   7.13e-07   8.37e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1163573807602887e-15	   -3.7211912692009625e-16	    7.4423825384019250e-16	
Eapp : 	                     3.967	                     3.967	                     3.967	

Elapsed time: 00:00:04.881. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.75e-21	-1.75e-21	-1.75e-21	-1.75e-21	-1.75e-21	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.060. 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-09	9.31e-09	9.31e-09	9.31e-09	9.31e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-10	8.70e-10	8.70e-10	8.70e-10	8.70e-10	
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
1.05e-11	1.05e-11	1.05e-11	1.05e-11	1.05e-11	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e-21	-1.75e-21	-1.75e-21		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   9.31e-09	 9.31e-09	 9.31e-09		(3):N#+H#<->NH#+#   
   8.70e-10	 8.70e-10	 8.70e-10		(4):NH#+H#<->NH2#+# 
   1.05e-11	 1.05e-11	 1.05e-11		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.10e-01	-1.10e-01	-1.10e-01	-1.10e-01	-1.10e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.99e-11	-3.99e-11	-3.99e-11	-3.99e-11	-3.99e-11	
Calculate the degree of rate control of intermediate of species (Q_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
-2.50e-10	-2.50e-10	-2.50e-10	-2.50e-10	-2.50e-10	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.88e-06	-3.88e-06	-3.88e-06	-3.88e-06	-3.88e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.89e+00	-1.89e+00	-1.89e+00	-1.89e+00	-1.89e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		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
  -1.89	  -1.89	  -1.89	  -1.89	  -1.89		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.10e-01	-1.10e-01	-1.10e-01		Q_H  
  -3.99e-11	-3.99e-11	-3.99e-11		Q_N  
  -2.50e-10	-2.50e-10	-2.50e-10		Q_NH 
  -3.88e-06	-3.88e-06	-3.88e-06		Q_NH2
  -1.89e+00	-1.89e+00	-1.89e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.11	  -0.11	  -0.11		Q_H
  -1.89	  -1.89	  -1.89		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
4.15e-02	4.15e-02	4.15e-02	4.15e-02	4.15e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.04	   0.04	   0.04	   0.04	   0.04		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.15e-02	 4.15e-02	 4.15e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.050. 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    :    77/  401; Percent :  19.20%; Used Time :      00:02:33; Left Time :      00:10:57

D:\CATKINAS\Examples/result_curve/par1/data262.mat

Run the sample 263 now @ E1/eV: 0.62 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.333    0.827   -0.494    1.411    0.827    0.583    3.84e+02   8.95e+06   4.28e-05    TST     TST
(2):N2+2#<->2N#         2.507    1.267    1.240    4.011    1.267    2.744    1.28e-17   4.54e+03   2.82e-21    TST     TST
(3):N#+H#<->NH#+#       1.379    1.652   -0.273    1.379    1.652   -0.273    6.61e+02   5.97e+00   1.11e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.347    2.076   -0.729    1.347    2.076   -0.729    1.16e+03   4.02e-03   2.88e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.649    1.006    0.643    1.649    2.582   -0.933    6.25e+00   6.44e-07   9.70e+06    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.115. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00013.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.451
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
Q_H      =   5.3647787254e-02
Q_N      =   1.6806184045e-11
Q_NH     =   1.0551976655e-10
Q_NH2    =   1.7217217172e-06
Q_v      =   9.4635049090e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5771821158679606e+04     2.5771821158679606e+04     8.5546580794094568e-16     1.0000000000000000e+00    (1):H2+2#<->2H#         1.411    0.583    3.983   3.84e+02   8.95e+06   4.28e-05 
2    :    2.8643857903315249e-16     1.2833097195039322e-18     2.8515526931364856e-16     4.4802265247775915e-03    (2):N2+2#<->2N#         4.011    2.744    3.983   1.28e-17   4.54e+03   2.82e-21 
3    :    5.9572817125644236e-10     5.9572760094590371e-10     5.7031053862729712e-16     9.9999904266649431e-01    (3):N#+H#<->NH#+#       1.379   -0.273    3.983   6.61e+02   5.97e+00   1.11e+02 
4    :    6.5496000851909539e-09     6.5495995148804155e-09     5.7031053862729712e-16     9.9999991292437229e-01    (4):NH#+H#<->NH2#+#     1.347   -0.729    3.983   1.16e+03   4.02e-03   2.88e+05 
5    :    5.7719262387757111e-07     5.7719262330726055e-07     5.7031053862729712e-16     9.9999999901192338e-01    (5):NH2#+H#<->NH3+2#    1.649   -0.933    3.983   6.25e+00   6.44e-07   9.70e+06 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.5546580794094568e-16	   -2.8515526931364856e-16	    5.7031053862729712e-16	
Eapp : 	                     3.983	                     3.983	                     3.983	

Elapsed time: 00:00:02.973. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.33e-21	-1.33e-21	-1.33e-21	-1.33e-21	-1.33e-21	
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
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: 00:00:00.051. 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 ((4):NH#+H#<->NH2#+#)
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
7.84e-10	7.84e-10	7.84e-10	7.84e-10	7.84e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
8.90e-12	8.90e-12	8.90e-12	8.90e-12	8.90e-12	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.33e-21	-1.33e-21	-1.33e-21		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   8.62e-09	 8.62e-09	 8.62e-09		(3):N#+H#<->NH#+#   
   7.84e-10	 7.84e-10	 7.84e-10		(4):NH#+H#<->NH2#+# 
   8.90e-12	 8.90e-12	 8.90e-12		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.07e-01	-1.07e-01	-1.07e-01	-1.07e-01	-1.07e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.36e-11	-3.36e-11	-3.36e-11	-3.36e-11	-3.36e-11	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.11e-10	-2.11e-10	-2.11e-10	-2.11e-10	-2.11e-10	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.44e-06	-3.44e-06	-3.44e-06	-3.44e-06	-3.44e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.89e+00	-1.89e+00	-1.89e+00	-1.89e+00	-1.89e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.11	  -0.11	  -0.11	  -0.11	  -0.11		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
  -1.89	  -1.89	  -1.89	  -1.89	  -1.89		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.07e-01	-1.07e-01	-1.07e-01		Q_H  
  -3.36e-11	-3.36e-11	-3.36e-11		Q_N  
  -2.11e-10	-2.11e-10	-2.11e-10		Q_NH 
  -3.44e-06	-3.44e-06	-3.44e-06		Q_NH2
  -1.89e+00	-1.89e+00	-1.89e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.11	  -0.11	  -0.11		Q_H
  -1.89	  -1.89	  -1.89		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
4.01e-02	4.01e-02	4.01e-02	4.01e-02	4.01e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.04	   0.04	   0.04	   0.04	   0.04		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.01e-02	 4.01e-02	 4.01e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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    :   103/  401; Percent :  25.68%; Used Time :      00:03:14; Left Time :      00:09:33

D:\CATKINAS\Examples/result_curve/par1/data263.mat

Run the sample 264 now @ E1/eV: 0.63 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.335    0.826   -0.491    1.412    0.826    0.586    3.73e+02   9.17e+06   4.07e-05    TST     TST
(2):N2+2#<->2N#         2.523    1.263    1.260    4.027    1.263    2.764    9.78e-18   4.90e+03   1.99e-21    TST     TST
(3):N#+H#<->NH#+#       1.379    1.653   -0.275    1.379    1.653   -0.275    6.65e+02   5.85e+00   1.14e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.345    2.078   -0.734    1.345    2.078   -0.734    1.20e+03   3.85e-03   3.11e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.647    1.012    0.634    1.647    2.588   -0.941    6.54e+00   5.83e-07   1.12e+07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.154. Time's up, return with the residue |dy/dt| ~= 10^-0189, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.485
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
Q_H      =   5.2349726558e-02
Q_N      =   1.4163783640e-11
Q_NH     =   8.8929125483e-11
Q_NH2    =   1.5280540422e-06
Q_v      =   9.4764874528e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5130693341317299e+04     2.5130693341317299e+04     6.5549976626544703e-16     1.0000000000000000e+00    (1):H2+2#<->2H#         1.412    0.586    3.999   3.73e+02   9.17e+06   4.07e-05 
2    :    2.1948325663913180e-16     9.8333455064945894e-19     2.1849992208848234e-16     4.4802258072297058e-03    (2):N2+2#<->2N#         4.027    2.764    3.999   9.78e-18   4.90e+03   1.99e-21 
3    :    4.9322085562106805e-10     4.9322041862122391e-10     4.3699984417696468e-16     9.9999911398749830e-01    (3):N#+H#<->NH#+#       1.379   -0.275    3.999   6.65e+02   5.85e+00   1.14e+02 
4    :    5.5690083390304695e-09     5.5690079020306260e-09     4.3699984417696468e-16     9.9999992153004313e-01    (4):NH#+H#<->NH2#+#     1.345   -0.734    3.999   1.20e+03   3.85e-03   3.11e+05 
5    :    5.2310801792013029e-07     5.2310801748313042e-07     4.3699984417696468e-16     9.9999999916460880e-01    (5):NH2#+H#<->NH3+2#    1.647   -0.941    3.999   6.54e+00   5.83e-07   1.12e+07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.5549976626544703e-16	   -2.1849992208848234e-16	    4.3699984417696468e-16	
Eapp : 	                     3.999	                     3.999	                     3.999	

Elapsed time: 00:00:04.859. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.01e-21	-1.01e-21	-1.01e-21	-1.01e-21	-1.01e-21	
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: 00:00:00.048. 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-09	7.97e-09	7.97e-09	7.97e-09	7.97e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
7.06e-10	7.06e-10	7.06e-10	7.06e-10	7.06e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
7.52e-12	7.52e-12	7.52e-12	7.52e-12	7.52e-12	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.01e-21	-1.01e-21	-1.01e-21		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   7.97e-09	 7.97e-09	 7.97e-09		(3):N#+H#<->NH#+#   
   7.06e-10	 7.06e-10	 7.06e-10		(4):NH#+H#<->NH2#+# 
   7.52e-12	 7.52e-12	 7.52e-12		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.05e-01	-1.05e-01	-1.05e-01	-1.05e-01	-1.05e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.83e-11	-2.83e-11	-2.83e-11	-2.83e-11	-2.83e-11	
Calculate the degree of rate control of intermediate of species (Q_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
-1.78e-10	-1.78e-10	-1.78e-10	-1.78e-10	-1.78e-10	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.06e-06	-3.06e-06	-3.06e-06	-3.06e-06	-3.06e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.90e+00	-1.90e+00	-1.90e+00	-1.90e+00	-1.90e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		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
  -1.90	  -1.90	  -1.90	  -1.90	  -1.90		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.05e-01	-1.05e-01	-1.05e-01		Q_H  
  -2.83e-11	-2.83e-11	-2.83e-11		Q_N  
  -1.78e-10	-1.78e-10	-1.78e-10		Q_NH 
  -3.06e-06	-3.06e-06	-3.06e-06		Q_NH2
  -1.90e+00	-1.90e+00	-1.90e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_H
  -1.90	  -1.90	  -1.90		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
3.88e-02	3.88e-02	3.88e-02	3.88e-02	3.88e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.04	   0.04	   0.04	   0.04	   0.04		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.88e-02	 3.88e-02	 3.88e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.053. 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    :   212/  401; Percent :  52.86%; Used Time :      00:06:00; Left Time :      00:05:28

D:\CATKINAS\Examples/result_curve/par1/data264.mat

Run the sample 265 now @ E1/eV: 0.64 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.336    0.824   -0.488    1.414    0.824    0.589    3.63e+02   9.39e+06   3.86e-05    TST     TST
(2):N2+2#<->2N#         2.538    1.258    1.280    4.043    1.258    2.784    7.47e-18   5.29e+03   1.41e-21    TST     TST
(3):N#+H#<->NH#+#       1.378    1.654   -0.276    1.378    1.654   -0.276    6.70e+02   5.74e+00   1.17e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.343    2.081   -0.738    1.343    2.081   -0.738    1.24e+03   3.68e-03   3.36e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.644    1.018    0.626    1.644    2.594   -0.950    6.84e+00   5.26e-07   1.30e+07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.181. Time's up, return with the residue |dy/dt| ~= 10^-0186, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.531
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
Q_H      =   5.1081377265e-02
Q_N      =   1.1936445861e-11
Q_NH     =   7.4944505568e-11
Q_NH2    =   1.3561260161e-06
Q_v      =   9.4891726652e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.4503887308821471e+04     2.4503887308821471e+04     5.0224263913543248e-16     1.0000000000000000e+00    (1):H2+2#<->2H#         1.414    0.589    4.015   3.63e+02   9.39e+06   3.86e-05 
2    :    1.6816764194317428e-16     7.5342889803011749e-19     1.6741421304514418e-16     4.4802251451245860e-03    (2):N2+2#<->2N#         4.043    2.784    4.015   7.47e-18   5.29e+03   1.41e-21 
3    :    4.0832491792030156e-10     4.0832458309187548e-10     3.3482842609028835e-16     9.9999917999511811e-01    (3):N#+H#<->NH#+#       1.378   -0.276    4.015   6.70e+02   5.74e+00   1.17e+02 
4    :    4.7349141361270477e-09     4.7349138012986220e-09     3.3482842609028835e-16     9.9999992928521686e-01    (4):NH#+H#<->NH2#+#     1.343   -0.738    4.015   1.24e+03   3.68e-03   3.36e+05 
5    :    4.7405980663454037e-07     4.7405980629971195e-07     3.3482842609028835e-16     9.9999999929369998e-01    (5):NH2#+H#<->NH3+2#    1.644   -0.950    4.015   6.84e+00   5.26e-07   1.30e+07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.0224263913543248e-16	   -1.6741421304514418e-16	    3.3482842609028835e-16	
Eapp : 	                     4.015	                     4.015	                     4.015	

Elapsed time: 00:00:05.033. Try numeric 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
-7.70e-22	-7.70e-22	-7.70e-22	-7.70e-22	-7.70e-22	
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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.38e-09	7.38e-09	7.38e-09	7.38e-09	7.38e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
6.36e-10	6.36e-10	6.36e-10	6.36e-10	6.36e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
6.36e-12	6.36e-12	6.36e-12	6.36e-12	6.36e-12	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.70e-22	-7.70e-22	-7.70e-22		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   7.38e-09	 7.38e-09	 7.38e-09		(3):N#+H#<->NH#+#   
   6.36e-10	 6.36e-10	 6.36e-10		(4):NH#+H#<->NH2#+# 
   6.36e-12	 6.36e-12	 6.36e-12		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.02e-01	-1.02e-01	-1.02e-01	-1.02e-01	-1.02e-01	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.39e-11	-2.39e-11	-2.39e-11	-2.39e-11	-2.39e-11	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.50e-10	-1.50e-10	-1.50e-10	-1.50e-10	-1.50e-10	
Calculate the degree of rate control of intermediate of species (Q_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
-2.71e-06	-2.71e-06	-2.71e-06	-2.71e-06	-2.71e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		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
  -1.90	  -1.90	  -1.90	  -1.90	  -1.90		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.02e-01	-1.02e-01	-1.02e-01		Q_H  
  -2.39e-11	-2.39e-11	-2.39e-11		Q_N  
  -1.50e-10	-1.50e-10	-1.50e-10		Q_NH 
  -2.71e-06	-2.71e-06	-2.71e-06		Q_NH2
  -1.90e+00	-1.90e+00	-1.90e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_H
  -1.90	  -1.90	  -1.90		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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-02	3.76e-02	3.76e-02	3.76e-02	3.76e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.04	   0.04	   0.04	   0.04	   0.04		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.76e-02	 3.76e-02	 3.76e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.050. 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    :   316/  401; Percent :  78.80%; Used Time :      00:08:40; Left Time :      00:02:22

D:\CATKINAS\Examples/result_curve/par1/data265.mat

Run the sample 266 now @ E1/eV: 0.65 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.338    0.823   -0.485    1.415    0.823    0.592    3.53e+02   9.62e+06   3.67e-05    TST     TST
(2):N2+2#<->2N#         2.554    1.254    1.300    4.058    1.254    2.804    5.71e-18   5.70e+03   1.00e-21    TST     TST
(3):N#+H#<->NH#+#       1.378    1.655   -0.278    1.378    1.655   -0.278    6.74e+02   5.63e+00   1.20e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.341    2.083   -0.743    1.341    2.083   -0.743    1.28e+03   3.52e-03   3.63e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.641    1.024    0.618    1.641    2.600   -0.958    7.16e+00   4.76e-07   1.51e+07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.081. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^15187. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.413
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
Q_H      =   4.9842140776e-02
Q_N      =   1.0059043636e-11
Q_NH     =   6.3156998877e-11
Q_NH2    =   1.2035033117e-06
Q_v      =   9.5015665565e-01
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    :    2.3891164540092708e+04     2.3891164540092708e+04     3.8479235653042009e-16     1.0000000000000000e+00    (1):H2+2#<->2H#         1.415    0.592    4.032   3.53e+02   9.62e+06   3.67e-05 
2    :    1.2884135705234983e-16     5.7723820887646628e-19     1.2826411884347337e-16     4.4802245341294200e-03    (2):N2+2#<->2N#         4.058    2.804    4.032   5.71e-18   5.70e+03   1.00e-21 
3    :    3.3801981059322857e-10     3.3801955406499088e-10     2.5652823768694674e-16     9.9999924108519778e-01    (3):N#+H#<->NH#+#       1.378   -0.278    4.032   6.74e+02   5.63e+00   1.20e+02 
4    :    4.0254845557865546e-09     4.0254842992583169e-09     2.5652823768694674e-16     9.9999993627394812e-01    (4):NH#+H#<->NH2#+#     1.341   -0.743    4.032   1.28e+03   3.52e-03   3.63e+05 
5    :    4.2958262783227902e-07     4.2958262757575075e-07     2.5652823768694674e-16     9.9999999940284312e-01    (5):NH2#+H#<->NH3+2#    1.641   -0.958    4.032   7.16e+00   4.76e-07   1.51e+07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.8479235653042009e-16	   -1.2826411884347337e-16	    2.5652823768694674e-16	
Eapp : 	                     4.032	                     4.032	                     4.032	

Elapsed time: 00:00:04.904. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.062. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.85e-22	-5.85e-22	-5.85e-22	-5.85e-22	-5.85e-22	
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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.83e-09	6.83e-09	6.83e-09	6.83e-09	6.83e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
5.74e-10	5.74e-10	5.74e-10	5.74e-10	5.74e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
5.38e-12	5.38e-12	5.38e-12	5.38e-12	5.38e-12	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.85e-22	-5.85e-22	-5.85e-22		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.83e-09	 6.83e-09	 6.83e-09		(3):N#+H#<->NH#+#   
   5.74e-10	 5.74e-10	 5.74e-10		(4):NH#+H#<->NH2#+# 
   5.38e-12	 5.38e-12	 5.38e-12		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-9.97e-02	-9.97e-02	-9.97e-02	-9.97e-02	-9.97e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.01e-11	-2.01e-11	-2.01e-11	-2.01e-11	-2.01e-11	
Calculate the degree of rate control of intermediate of species (Q_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
-1.26e-10	-1.26e-10	-1.26e-10	-1.26e-10	-1.26e-10	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.41e-06	-2.41e-06	-2.41e-06	-2.41e-06	-2.41e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.90e+00	-1.90e+00	-1.90e+00	-1.90e+00	-1.90e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		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
  -1.90	  -1.90	  -1.90	  -1.90	  -1.90		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.97e-02	-9.97e-02	-9.97e-02		Q_H  
  -2.01e-11	-2.01e-11	-2.01e-11		Q_N  
  -1.26e-10	-1.26e-10	-1.26e-10		Q_NH 
  -2.41e-06	-2.41e-06	-2.41e-06		Q_NH2
  -1.90e+00	-1.90e+00	-1.90e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_H
  -1.90	  -1.90	  -1.90		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
3.63e-02	3.63e-02	3.63e-02	3.63e-02	3.63e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.04	   0.04	   0.04	   0.04	   0.04		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.63e-02	 3.63e-02	 3.63e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e+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    :    60/  401; Percent :  14.96%; Used Time :      00:02:06; Left Time :      00:12:10

D:\CATKINAS\Examples/result_curve/par1/data266.mat

Run the sample 267 now @ E1/eV: 0.66 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.340    0.822   -0.482    1.417    0.822    0.595    3.43e+02   9.85e+06   3.48e-05    TST     TST
(2):N2+2#<->2N#         2.570    1.250    1.320    4.074    1.250    2.824    4.36e-18   6.15e+03   7.09e-22    TST     TST
(3):N#+H#<->NH#+#       1.377    1.656   -0.279    1.377    1.656   -0.279    6.79e+02   5.53e+00   1.23e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.339    2.086   -0.747    1.339    2.086   -0.747    1.32e+03   3.37e-03   3.93e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.639    1.030    0.609    1.639    2.606   -0.967    7.49e+00   4.30e-07   1.74e+07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.185. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.514
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
Q_H      =   4.8631426609e-02
Q_N      =   8.4766565485e-12
Q_NH     =   5.3221781091e-11
Q_NH2    =   1.0680233922e-06
Q_v      =   9.5136750531e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.3292286231731236e+04     2.3292286231731236e+04     2.9478932939774032e-16     1.0000000000000000e+00    (1):H2+2#<->2H#         1.417    0.595    4.048   3.43e+02   9.85e+06   3.48e-05 
2    :    9.8705331792736582e-17     4.4222199348980385e-19     9.8263109799246770e-17     4.4802239702551264e-03    (2):N2+2#<->2N#         4.074    2.824    4.048   4.36e-18   6.15e+03   7.09e-22 
3    :    2.7980205074797873e-10     2.7980185422175911e-10     1.9652621959849354e-16     9.9999929762409145e-01    (3):N#+H#<->NH#+#       1.377   -0.279    4.048   6.79e+02   5.53e+00   1.23e+02 
4    :    3.4221314558249853e-09     3.4221312592987658e-09     1.9652621959849354e-16     9.9999994257198410e-01    (4):NH#+H#<->NH2#+#     1.339   -0.747    4.048   1.32e+03   3.37e-03   3.93e+05 
5    :    3.8925370225276062e-07     3.8925370205623442e-07     1.9652621959849354e-16     9.9999999949512053e-01    (5):NH2#+H#<->NH3+2#    1.639   -0.967    4.048   7.49e+00   4.30e-07   1.74e+07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.9478932939774032e-16	   -9.8263109799246770e-17	    1.9652621959849354e-16	
Eapp : 	                     4.048	                     4.048	                     4.048	

Elapsed time: 00:00:05.061. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-4.45e-22	-4.45e-22	-4.45e-22	-4.45e-22	-4.45e-22	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.053. 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-09	6.32e-09	6.32e-09	6.32e-09	6.32e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
5.17e-10	5.17e-10	5.17e-10	5.17e-10	5.17e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.55e-12	4.55e-12	4.55e-12	4.55e-12	4.55e-12	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.45e-22	-4.45e-22	-4.45e-22		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.32e-09	 6.32e-09	 6.32e-09		(3):N#+H#<->NH#+#   
   5.17e-10	 5.17e-10	 5.17e-10		(4):NH#+H#<->NH2#+# 
   4.55e-12	 4.55e-12	 4.55e-12		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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-02	-9.73e-02	-9.73e-02	-9.73e-02	-9.73e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.70e-11	-1.70e-11	-1.70e-11	-1.70e-11	-1.70e-11	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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-10	-1.06e-10	-1.06e-10	-1.06e-10	-1.06e-10	
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
-2.14e-06	-2.14e-06	-2.14e-06	-2.14e-06	-2.14e-06	
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
-1.90e+00	-1.90e+00	-1.90e+00	-1.90e+00	-1.90e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.10	  -0.10	  -0.10	  -0.10	  -0.10		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
  -1.90	  -1.90	  -1.90	  -1.90	  -1.90		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.73e-02	-9.73e-02	-9.73e-02		Q_H  
  -1.70e-11	-1.70e-11	-1.70e-11		Q_N  
  -1.06e-10	-1.06e-10	-1.06e-10		Q_NH 
  -2.14e-06	-2.14e-06	-2.14e-06		Q_NH2
  -1.90e+00	-1.90e+00	-1.90e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.10	  -0.10	  -0.10		Q_H
  -1.90	  -1.90	  -1.90		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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-02	3.51e-02	3.51e-02	3.51e-02	3.51e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.04	   0.04	   0.04	   0.04	   0.04		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.51e-02	 3.51e-02	 3.51e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.04	   0.04	   0.04		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e+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    :   155/  401; Percent :  38.65%; Used Time :      00:04:31; Left Time :      00:07:19

D:\CATKINAS\Examples/result_curve/par1/data267.mat

Run the sample 268 now @ E1/eV: 0.67 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.341    0.820   -0.479    1.419    0.820    0.598    3.34e+02   1.01e+07   3.31e-05    TST     TST
(2):N2+2#<->2N#         2.585    1.245    1.340    4.089    1.245    2.844    3.33e-18   6.64e+03   5.02e-22    TST     TST
(3):N#+H#<->NH#+#       1.377    1.658   -0.281    1.377    1.658   -0.281    6.83e+02   5.42e+00   1.26e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.337    2.088   -0.751    1.337    2.088   -0.751    1.37e+03   3.22e-03   4.24e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.636    1.036    0.601    1.636    2.612   -0.975    7.84e+00   3.89e-07   2.02e+07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.095. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.415
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
Q_H      =   4.7448652491e-02
Q_N      =   7.1429734386e-12
Q_NH     =   4.4848082072e-11
Q_NH2    =   9.4776527182e-07
Q_v      =   9.5255039969e-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    :    2.2707013576050496e+04     2.2707013576050496e+04     2.2582404576703002e-16     1.0000000000000000e+00    (1):H2+2#<->2H#         1.419    0.598    4.064   3.34e+02   1.01e+07   3.31e-05 
2    :    7.5613447060988336e-17     3.3876513864500875e-19     7.5274681922343335e-17     4.4802234498285383e-03    (2):N2+2#<->2N#         4.089    2.844    4.064   3.33e-18   6.64e+03   5.02e-22 
3    :    2.3159689720690069e-10     2.3159674665753686e-10     1.5054936384468667e-16     9.9999934995086004e-01    (3):N#+H#<->NH#+#       1.377   -0.281    4.064   6.83e+02   5.42e+00   1.26e+02 
4    :    2.9090307649214797e-09     2.9090306143721159e-09     1.5054936384468667e-16     9.9999994824758620e-01    (4):NH#+H#<->NH2#+#     1.337   -0.751    4.064   1.37e+03   3.22e-03   4.24e+05 
5    :    3.5268898453811716e-07     3.5268898438756780e-07     1.5054936384468667e-16     9.9999999957313845e-01    (5):NH2#+H#<->NH3+2#    1.636   -0.975    4.064   7.84e+00   3.89e-07   2.02e+07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.2582404576703002e-16	   -7.5274681922343335e-17	    1.5054936384468667e-16	
Eapp : 	                     4.064	                     4.064	                     4.064	

Elapsed time: 00:00:04.843. Try numeric 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
-3.38e-22	-3.38e-22	-3.38e-22	-3.38e-22	-3.38e-22	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. 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-09	5.85e-09	5.85e-09	5.85e-09	5.85e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.66e-10	4.66e-10	4.66e-10	4.66e-10	4.66e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-12	3.84e-12	3.84e-12	3.84e-12	3.84e-12	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.38e-22	-3.38e-22	-3.38e-22		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.85e-09	 5.85e-09	 5.85e-09		(3):N#+H#<->NH#+#   
   4.66e-10	 4.66e-10	 4.66e-10		(4):NH#+H#<->NH2#+# 
   3.84e-12	 3.84e-12	 3.84e-12		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-9.49e-02	-9.49e-02	-9.49e-02	-9.49e-02	-9.49e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.43e-11	-1.43e-11	-1.43e-11	-1.43e-11	-1.43e-11	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-8.97e-11	-8.97e-11	-8.97e-11	-8.97e-11	-8.97e-11	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-06	-1.90e-06	-1.90e-06	-1.90e-06	-1.90e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.91e+00	-1.91e+00	-1.91e+00	-1.91e+00	-1.91e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		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
  -1.91	  -1.91	  -1.91	  -1.91	  -1.91		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.49e-02	-9.49e-02	-9.49e-02		Q_H  
  -1.43e-11	-1.43e-11	-1.43e-11		Q_N  
  -8.97e-11	-8.97e-11	-8.97e-11		Q_NH 
  -1.90e-06	-1.90e-06	-1.90e-06		Q_NH2
  -1.91e+00	-1.91e+00	-1.91e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.09	  -0.09	  -0.09		Q_H
  -1.91	  -1.91	  -1.91		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
3.39e-02	3.39e-02	3.39e-02	3.39e-02	3.39e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.39e-02	 3.39e-02	 3.39e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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    :    13/  401; Percent :   3.24%; Used Time :      00:00:57; Left Time :      00:29:02

D:\CATKINAS\Examples/result_curve/par1/data268.mat

Run the sample 269 now @ E1/eV: 0.68 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.343    0.819   -0.476    1.420    0.819    0.601    3.24e+02   1.03e+07   3.14e-05    TST     TST
(2):N2+2#<->2N#         2.601    1.241    1.360    4.105    1.241    2.864    2.55e-18   7.16e+03   3.56e-22    TST     TST
(3):N#+H#<->NH#+#       1.377    1.659   -0.282    1.377    1.659   -0.282    6.88e+02   5.32e+00   1.29e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.335    2.091   -0.756    1.335    2.091   -0.756    1.41e+03   3.08e-03   4.58e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.634    1.042    0.592    1.634    2.617   -0.984    8.21e+00   3.51e-07   2.34e+07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.213. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.6293244438e-02
Q_N      =   6.0189446240e-12
Q_NH     =   3.7790723692e-11
Q_NH2    =   8.4102262628e-07
Q_v      =   9.5370591450e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2135108022928933e+04     2.2135108022928933e+04     1.7298256528070243e-16     1.0000000000000000e+00    (1):H2+2#<->2H#         1.420    0.601    4.080   3.24e+02   1.03e+07   3.14e-05 
2    :    5.7920351181329657e-17     2.5949608776218166e-19     5.7660855093567473e-17     4.4802229694668868e-03    (2):N2+2#<->2N#         4.105    2.864    4.080   2.55e-18   7.16e+03   3.56e-22 
3    :    1.9168507846809469e-10     1.9168496314638450e-10     1.1532171018713495e-16     9.9999939837930474e-01    (3):N#+H#<->NH#+#       1.377   -0.282    4.080   6.88e+02   5.32e+00   1.29e+02 
4    :    2.4727127337203368e-09     2.4727126183986266e-09     1.1532171018713495e-16     9.9999995336226943e-01    (4):NH#+H#<->NH2#+#     1.335   -0.756    4.080   1.41e+03   3.08e-03   4.58e+05 
5    :    3.1953965672591278e-07     3.1953965661059110e-07     1.1532171018713495e-16     9.9999999963910047e-01    (5):NH2#+H#<->NH3+2#    1.634   -0.984    4.080   8.21e+00   3.51e-07   2.34e+07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.7298256528070243e-16	   -5.7660855093567473e-17	    1.1532171018713495e-16	
Eapp : 	                     4.080	                     4.080	                     4.080	

Elapsed time: 00:00:01.421. Try numeric 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
-2.56e-22	-2.56e-22	-2.56e-22	-2.56e-22	-2.56e-22	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.048. 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 ((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
4.20e-10	4.20e-10	4.20e-10	4.20e-10	4.20e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.25e-12	3.25e-12	3.25e-12	3.25e-12	3.25e-12	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.56e-22	-2.56e-22	-2.56e-22		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.42e-09	 5.42e-09	 5.42e-09		(3):N#+H#<->NH#+#   
   4.20e-10	 4.20e-10	 4.20e-10		(4):NH#+H#<->NH2#+# 
   3.25e-12	 3.25e-12	 3.25e-12		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-9.26e-02	-9.26e-02	-9.26e-02	-9.26e-02	-9.26e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.20e-11	-1.20e-11	-1.20e-11	-1.20e-11	-1.20e-11	
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
-7.56e-11	-7.56e-11	-7.56e-11	-7.56e-11	-7.56e-11	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.68e-06	-1.68e-06	-1.68e-06	-1.68e-06	-1.68e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.91e+00	-1.91e+00	-1.91e+00	-1.91e+00	-1.91e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		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
  -1.91	  -1.91	  -1.91	  -1.91	  -1.91		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.26e-02	-9.26e-02	-9.26e-02		Q_H  
  -1.20e-11	-1.20e-11	-1.20e-11		Q_N  
  -7.56e-11	-7.56e-11	-7.56e-11		Q_NH 
  -1.68e-06	-1.68e-06	-1.68e-06		Q_NH2
  -1.91e+00	-1.91e+00	-1.91e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.09	  -0.09	  -0.09		Q_H
  -1.91	  -1.91	  -1.91		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
3.28e-02	3.28e-02	3.28e-02	3.28e-02	3.28e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.28e-02	 3.28e-02	 3.28e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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    :   187/  401; Percent :  46.63%; Used Time :      00:05:21; Left Time :      00:06:15

D:\CATKINAS\Examples/result_curve/par1/data269.mat

Run the sample 270 now @ E1/eV: 0.69 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.345    0.818   -0.473    1.422    0.818    0.604    3.16e+02   1.06e+07   2.98e-05    TST     TST
(2):N2+2#<->2N#         2.616    1.236    1.380    4.121    1.236    2.884    1.95e-18   7.73e+03   2.52e-22    TST     TST
(3):N#+H#<->NH#+#       1.376    1.660   -0.283    1.376    1.660   -0.283    6.93e+02   5.22e+00   1.33e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.333    2.093   -0.760    1.333    2.093   -0.760    1.46e+03   2.95e-03   4.95e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.631    1.047    0.584    1.631    2.623   -0.992    8.59e+00   3.18e-07   2.70e+07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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
Q_H      =   4.5164636826e-02
Q_N      =   5.0716447984e-12
Q_NH     =   3.1842980423e-11
Q_NH2    =   7.4627988509e-07
Q_v      =   9.5483461686e-01
Elapsed time: 00:00:00.032. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.1576331526062728e+04     2.1576331526062728e+04     1.3249784580858425e-16     1.0000000000000000e+00    (1):H2+2#<->2H#         1.422    0.604    4.096   3.16e+02   1.06e+07   2.98e-05 
2    :    4.4364712386658052e-17     1.9876378379663058e-19     4.4165948602861418e-17     4.4802225260544117e-03    (2):N2+2#<->2N#         4.121    2.884    4.096   1.95e-18   7.73e+03   2.52e-22 
3    :    1.5864201364051079e-10     1.5864192530861359e-10     8.8331897205722836e-17     9.9999944319984868e-01    (3):N#+H#<->NH#+#       1.376   -0.283    4.096   6.93e+02   5.22e+00   1.33e+02 
4    :    2.1017127134209130e-09     2.1017126250890156e-09     8.8331897205722836e-17     9.9999995797146934e-01    (4):NH#+H#<->NH2#+#     1.333   -0.760    4.096   1.46e+03   2.95e-03   4.95e+05 
5    :    2.8948893438782418e-07     2.8948893429949230e-07     8.8331897205722836e-17     9.9999999969486952e-01    (5):NH2#+H#<->NH3+2#    1.631   -0.992    4.096   8.59e+00   3.18e-07   2.70e+07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3249784580858425e-16	   -4.4165948602861418e-17	    8.8331897205722836e-17	
Eapp : 	                     4.096	                     4.096	                     4.096	

Elapsed time: 00:00:01.029. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.94e-22	-1.94e-22	-1.94e-22	-1.94e-22	-1.94e-22	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.037. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
5.01e-09	5.01e-09	5.01e-09	5.01e-09	5.01e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.78e-10	3.78e-10	3.78e-10	3.78e-10	3.78e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.030. 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-12	2.75e-12	2.75e-12	2.75e-12	2.75e-12	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.94e-22	-1.94e-22	-1.94e-22		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.01e-09	 5.01e-09	 5.01e-09		(3):N#+H#<->NH#+#   
   3.78e-10	 3.78e-10	 3.78e-10		(4):NH#+H#<->NH2#+# 
   2.75e-12	 2.75e-12	 2.75e-12		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.034. 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-02	-9.03e-02	-9.03e-02	-9.03e-02	-9.03e-02	
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
-1.01e-11	-1.01e-11	-1.01e-11	-1.01e-11	-1.01e-11	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.031. 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-11	-6.37e-11	-6.37e-11	-6.37e-11	-6.37e-11	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.029. 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_v)
Elapsed time: 00:00:00.028. 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	
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		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
  -1.91	  -1.91	  -1.91	  -1.91	  -1.91		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.03e-02	-9.03e-02	-9.03e-02		Q_H  
  -1.01e-11	-1.01e-11	-1.01e-11		Q_N  
  -6.37e-11	-6.37e-11	-6.37e-11		Q_NH 
  -1.49e-06	-1.49e-06	-1.49e-06		Q_NH2
  -1.91e+00	-1.91e+00	-1.91e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.09	  -0.09	  -0.09		Q_H
  -1.91	  -1.91	  -1.91		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
3.17e-02	3.17e-02	3.17e-02	3.17e-02	3.17e-02	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.040. 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: 00:00:00.029. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.17e-02	 3.17e-02	 3.17e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.033. 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    :   398/  401; Percent :  99.25%; Used Time :      00:10:45; Left Time :      00:00:04

D:\CATKINAS\Examples/result_curve/par1/data270.mat

Run the sample 271 now @ E1/eV: 0.7 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.346    0.816   -0.470    1.424    0.816    0.607    3.07e+02   1.08e+07   2.83e-05    TST     TST
(2):N2+2#<->2N#         2.632    1.232    1.400    4.136    1.232    2.904    1.49e-18   8.34e+03   1.78e-22    TST     TST
(3):N#+H#<->NH#+#       1.376    1.661   -0.285    1.376    1.661   -0.285    6.97e+02   5.12e+00   1.36e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.331    2.096   -0.765    1.331    2.096   -0.765    1.51e+03   2.82e-03   5.35e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.628    1.053    0.575    1.628    2.629   -1.001    8.99e+00   2.87e-07   3.13e+07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   4.4062272439e-02
Q_N      =   4.2733137329e-12
Q_NH     =   2.6830556277e-11
Q_NH2    =   6.6219097569e-07
Q_v      =   9.5593706534e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.1030446774176173e+04     2.1030446774176173e+04     1.0148228404094391e-16     1.0000000000000000e+00    (1):H2+2#<->2H#         1.424    0.607    4.112   3.07e+02   1.08e+07   2.83e-05 
2    :    3.3979664457870878e-17     1.5223644422290808e-19     3.3827428013647969e-17     4.4802221167208967e-03    (2):N2+2#<->2N#         4.136    2.904    4.112   1.49e-18   8.34e+03   1.78e-22 
3    :    1.3128740184095646e-10     1.3128733418610043e-10     6.7654856027295939e-17     9.9999948468127875e-01    (3):N#+H#<->NH#+#       1.376   -0.285    4.112   6.97e+02   5.12e+00   1.36e+02 
4    :    1.7862735568101422e-09     1.7862734891552860e-09     6.7654856027295939e-17     9.9999996212514275e-01    (4):NH#+H#<->NH2#+#     1.331   -0.765    4.112   1.51e+03   2.82e-03   5.35e+05 
5    :    2.6224915807930396e-07     2.6224915801164911e-07     6.7654856027295939e-17     9.9999999974202070e-01    (5):NH2#+H#<->NH3+2#    1.628   -1.001    4.112   8.99e+00   2.87e-07   3.13e+07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0148228404094391e-16	   -3.3827428013647969e-17	    6.7654856027295939e-17	
Eapp : 	                     4.112	                     4.112	                     4.112	

Elapsed time: 00:00:01.613. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.47e-22	-1.47e-22	-1.47e-22	-1.47e-22	-1.47e-22	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.055. 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-09	4.64e-09	4.64e-09	4.64e-09	4.64e-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
3.41e-10	3.41e-10	3.41e-10	3.41e-10	3.41e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.32e-12	2.32e-12	2.32e-12	2.32e-12	2.32e-12	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.47e-22	-1.47e-22	-1.47e-22		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.64e-09	 4.64e-09	 4.64e-09		(3):N#+H#<->NH#+#   
   3.41e-10	 3.41e-10	 3.41e-10		(4):NH#+H#<->NH2#+# 
   2.32e-12	 2.32e-12	 2.32e-12		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-8.81e-02	-8.81e-02	-8.81e-02	-8.81e-02	-8.81e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-8.55e-12	-8.55e-12	-8.55e-12	-8.55e-12	-8.55e-12	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-5.37e-11	-5.37e-11	-5.37e-11	-5.37e-11	-5.37e-11	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-06	-1.32e-06	-1.32e-06	-1.32e-06	-1.32e-06	
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
-1.91e+00	-1.91e+00	-1.91e+00	-1.91e+00	-1.91e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		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
  -1.91	  -1.91	  -1.91	  -1.91	  -1.91		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.81e-02	-8.81e-02	-8.81e-02		Q_H  
  -8.55e-12	-8.55e-12	-8.55e-12		Q_N  
  -5.37e-11	-5.37e-11	-5.37e-11		Q_NH 
  -1.32e-06	-1.32e-06	-1.32e-06		Q_NH2
  -1.91e+00	-1.91e+00	-1.91e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.09	  -0.09	  -0.09		Q_H
  -1.91	  -1.91	  -1.91		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
3.06e-02	3.06e-02	3.06e-02	3.06e-02	3.06e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.06e-02	 3.06e-02	 3.06e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		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
1.55e+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    :   143/  401; Percent :  35.66%; Used Time :      00:04:13; Left Time :      00:07:46

D:\CATKINAS\Examples/result_curve/par1/data271.mat

Run the sample 272 now @ E1/eV: 0.71 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.348    0.815   -0.467    1.425    0.815    0.610    2.98e+02   1.11e+07   2.69e-05    TST     TST
(2):N2+2#<->2N#         2.648    1.228    1.420    4.152    1.228    2.924    1.14e-18   8.99e+03   1.26e-22    TST     TST
(3):N#+H#<->NH#+#       1.376    1.662   -0.286    1.376    1.662   -0.286    7.02e+02   5.02e+00   1.40e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.329    2.099   -0.769    1.329    2.099   -0.769    1.56e+03   2.70e-03   5.79e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.626    1.059    0.567    1.626    2.635   -1.009    9.41e+00   2.59e-07   3.63e+07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.215. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   4.2985602519e-02
Q_N      =   3.6005470232e-12
Q_NH     =   2.2606503824e-11
Q_NH2    =   5.8756042714e-07
Q_v      =   9.5701380989e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0497217407739678e+04     2.0497217407739678e+04     7.7722572226055393e-17     1.0000000000000000e+00    (1):H2+2#<->2H#         1.425    0.610    4.128   2.98e+02   1.11e+07   2.69e-05 
2    :    2.6024117894074498e-17     1.1659381872269858e-19     2.5907524075351799e-17     4.4802217388219771e-03    (2):N2+2#<->2N#         4.152    2.924    4.128   1.14e-18   8.99e+03   1.26e-22 
3    :    1.0864341577498055e-10     1.0864336395993239e-10     5.1815048150703598e-17     9.9999952307235762e-01    (3):N#+H#<->NH#+#       1.376   -0.286    4.128   7.02e+02   5.02e+00   1.40e+02 
4    :    1.5180920408106199e-09     1.5180919889955718e-09     5.1815048150703598e-17     9.9999996586830919e-01    (4):NH#+H#<->NH2#+#     1.329   -0.769    4.128   1.56e+03   2.70e-03   5.79e+05 
5    :    2.3755914509440009e-07     2.3755914504258502e-07     5.1815048150703598e-17     9.9999999978188570e-01    (5):NH2#+H#<->NH3+2#    1.626   -1.009    4.128   9.41e+00   2.59e-07   3.63e+07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.7722572226055393e-17	   -2.5907524075351799e-17	    5.1815048150703598e-17	
Eapp : 	                     4.128	                     4.128	                     4.128	

Elapsed time: 00:00:01.471. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.12e-22	-1.12e-22	-1.12e-22	-1.12e-22	-1.12e-22	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.060. 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-09	4.29e-09	4.29e-09	4.29e-09	4.29e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.07e-10	3.07e-10	3.07e-10	3.07e-10	3.07e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.96e-12	1.96e-12	1.96e-12	1.96e-12	1.96e-12	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.12e-22	-1.12e-22	-1.12e-22		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.29e-09	 4.29e-09	 4.29e-09		(3):N#+H#<->NH#+#   
   3.07e-10	 3.07e-10	 3.07e-10		(4):NH#+H#<->NH2#+# 
   1.96e-12	 1.96e-12	 1.96e-12		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-8.60e-02	-8.60e-02	-8.60e-02	-8.60e-02	-8.60e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-7.20e-12	-7.20e-12	-7.20e-12	-7.20e-12	-7.20e-12	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.52e-11	-4.52e-11	-4.52e-11	-4.52e-11	-4.52e-11	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.18e-06	-1.18e-06	-1.18e-06	-1.18e-06	-1.18e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.91e+00	-1.91e+00	-1.91e+00	-1.91e+00	-1.91e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.09	  -0.09	  -0.09	  -0.09	  -0.09		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
  -1.91	  -1.91	  -1.91	  -1.91	  -1.91		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.60e-02	-8.60e-02	-8.60e-02		Q_H  
  -7.20e-12	-7.20e-12	-7.20e-12		Q_N  
  -4.52e-11	-4.52e-11	-4.52e-11		Q_NH 
  -1.18e-06	-1.18e-06	-1.18e-06		Q_NH2
  -1.91e+00	-1.91e+00	-1.91e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.09	  -0.09	  -0.09		Q_H
  -1.91	  -1.91	  -1.91		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
2.95e-02	2.95e-02	2.95e-02	2.95e-02	2.95e-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
-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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.95e-02	 2.95e-02	 2.95e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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    :   233/  401; Percent :  58.10%; Used Time :      00:06:32; Left Time :      00:04:48

D:\CATKINAS\Examples/result_curve/par1/data272.mat

Run the sample 273 now @ E1/eV: 0.72 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.349    0.813   -0.464    1.427    0.813    0.613    2.90e+02   1.14e+07   2.55e-05    TST     TST
(2):N2+2#<->2N#         2.663    1.223    1.440    4.167    1.223    2.944    8.69e-19   9.70e+03   8.95e-23    TST     TST
(3):N#+H#<->NH#+#       1.375    1.663   -0.288    1.375    1.663   -0.288    7.07e+02   4.93e+00   1.43e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.327    2.101   -0.774    1.327    2.101   -0.774    1.62e+03   2.58e-03   6.25e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.623    1.065    0.558    1.623    2.641   -1.018    9.84e+00   2.34e-07   4.20e+07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   4.1934086790e-02
Q_N      =   3.0336134515e-12
Q_NH     =   1.9046938170e-11
Q_NH2    =   5.2132657258e-07
Q_v      =   9.5806539186e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.9976408221738078e+04     1.9976408221738078e+04     5.9522365892530673e-17     1.0000000000000000e+00    (1):H2+2#<->2H#         1.427    0.613    4.145   2.90e+02   1.14e+07   2.55e-05 
2    :    1.9930079800669350e-17     8.9291169825792572e-20     1.9840788630843558e-17     4.4802213899210646e-03    (2):N2+2#<->2N#         4.167    2.944    4.145   8.69e-19   9.70e+03   8.95e-23 
3    :    8.9900034575008801e-11     8.9899994893431541e-11     3.9681577261687115e-17     9.9999955860331480e-01    (3):N#+H#<->NH#+#       1.375   -0.288    4.145   7.07e+02   4.93e+00   1.43e+02 
4    :    1.2901028237573673e-09     1.2901027840757901e-09     3.9681577261687115e-17     9.9999996924153911e-01    (4):NH#+H#<->NH2#+#     1.327   -0.774    4.145   1.62e+03   2.58e-03   6.25e+05 
5    :    2.1518177865739952e-07     2.1518177861771796e-07     3.9681577261687115e-17     9.9999999981559040e-01    (5):NH2#+H#<->NH3+2#    1.623   -1.018    4.145   9.84e+00   2.34e-07   4.20e+07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.9522365892530673e-17	   -1.9840788630843558e-17	    3.9681577261687115e-17	
Eapp : 	                     4.145	                     4.145	                     4.145	

Elapsed time: 00:00:01.594. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.049. 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-23	-8.47e-23	-8.47e-23	-8.47e-23	-8.47e-23	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.054. 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-09	3.97e-09	3.97e-09	3.97e-09	3.97e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
2.77e-10	2.77e-10	2.77e-10	2.77e-10	2.77e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.66e-12	1.66e-12	1.66e-12	1.66e-12	1.66e-12	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.47e-23	-8.47e-23	-8.47e-23		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.97e-09	 3.97e-09	 3.97e-09		(3):N#+H#<->NH#+#   
   2.77e-10	 2.77e-10	 2.77e-10		(4):NH#+H#<->NH2#+# 
   1.66e-12	 1.66e-12	 1.66e-12		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-8.39e-02	-8.39e-02	-8.39e-02	-8.39e-02	-8.39e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-12	-6.07e-12	-6.07e-12	-6.07e-12	-6.07e-12	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.81e-11	-3.81e-11	-3.81e-11	-3.81e-11	-3.81e-11	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.04e-06	-1.04e-06	-1.04e-06	-1.04e-06	-1.04e-06	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.92e+00	-1.92e+00	-1.92e+00	-1.92e+00	-1.92e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		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
  -1.92	  -1.92	  -1.92	  -1.92	  -1.92		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.39e-02	-8.39e-02	-8.39e-02		Q_H  
  -6.07e-12	-6.07e-12	-6.07e-12		Q_N  
  -3.81e-11	-3.81e-11	-3.81e-11		Q_NH 
  -1.04e-06	-1.04e-06	-1.04e-06		Q_NH2
  -1.92e+00	-1.92e+00	-1.92e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_H
  -1.92	  -1.92	  -1.92		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
2.84e-02	2.84e-02	2.84e-02	2.84e-02	2.84e-02	
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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.84e-02	 2.84e-02	 2.84e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e+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    :   193/  401; Percent :  48.12%; Used Time :      00:05:30; Left Time :      00:06:03

D:\CATKINAS\Examples/result_curve/par1/data273.mat

Run the sample 274 now @ E1/eV: 0.73 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.351    0.812   -0.461    1.428    0.812    0.616    2.82e+02   1.16e+07   2.43e-05    TST     TST
(2):N2+2#<->2N#         2.679    1.219    1.460    4.183    1.219    2.964    6.64e-19   1.05e+04   6.34e-23    TST     TST
(3):N#+H#<->NH#+#       1.375    1.664   -0.289    1.375    1.664   -0.289    7.11e+02   4.83e+00   1.47e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.325    2.104   -0.778    1.325    2.104   -0.778    1.67e+03   2.47e-03   6.76e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.620    1.071    0.549    1.620    2.647   -1.026    1.03e+01   2.12e-07   4.86e+07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   4.0907193489e-02
Q_N      =   2.5558791841e-12
Q_NH     =   1.6047421720e-11
Q_NH2    =   4.6254661823e-07
Q_v      =   9.5909234395e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.9467785355023778e+04     1.9467785355023778e+04     4.5581630199068287e-17     1.0000000000000000e+00    (1):H2+2#<->2H#         1.428    0.616    4.161   2.82e+02   1.16e+07   2.43e-05 
2    :    1.5262255009457855e-17     6.8378276435093209e-20     1.5193876733022763e-17     4.4802210677727461e-03    (2):N2+2#<->2N#         4.183    2.964    4.161   6.64e-19   1.05e+04   6.34e-23 
3    :    7.4386299690269727e-11     7.4386269302516260e-11     3.0387753466045527e-17     9.9999959148722828e-01    (3):N#+H#<->NH#+#       1.375   -0.289    4.161   7.11e+02   4.83e+00   1.47e+02 
4    :    1.0962944022862144e-09     1.0962943718984610e-09     3.0387753466045527e-17     9.9999997228139326e-01    (4):NH#+H#<->NH2#+#     1.325   -0.778    4.161   1.67e+03   2.47e-03   6.76e+05 
5    :    1.9490181364381110e-07     1.9490181361342334e-07     3.0387753466045527e-17     9.9999999984408683e-01    (5):NH2#+H#<->NH3+2#    1.620   -1.026    4.161   1.03e+01   2.12e-07   4.86e+07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.5581630199068287e-17	   -1.5193876733022763e-17	    3.0387753466045527e-17	
Eapp : 	                     4.161	                     4.161	                     4.161	

Elapsed time: 00:00:01.507. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-23	-6.42e-23	-6.42e-23	-6.42e-23	-6.42e-23	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.048. 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-09	3.68e-09	3.68e-09	3.68e-09	3.68e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.49e-10	2.49e-10	2.49e-10	2.49e-10	2.49e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.40e-12	1.40e-12	1.40e-12	1.40e-12	1.40e-12	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.42e-23	-6.42e-23	-6.42e-23		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.68e-09	 3.68e-09	 3.68e-09		(3):N#+H#<->NH#+#   
   2.49e-10	 2.49e-10	 2.49e-10		(4):NH#+H#<->NH2#+# 
   1.40e-12	 1.40e-12	 1.40e-12		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-8.18e-02	-8.18e-02	-8.18e-02	-8.18e-02	-8.18e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.11e-12	-5.11e-12	-5.11e-12	-5.11e-12	-5.11e-12	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.21e-11	-3.21e-11	-3.21e-11	-3.21e-11	-3.21e-11	
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
-9.25e-07	-9.25e-07	-9.25e-07	-9.25e-07	-9.25e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.92e+00	-1.92e+00	-1.92e+00	-1.92e+00	-1.92e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		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
  -1.92	  -1.92	  -1.92	  -1.92	  -1.92		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.18e-02	-8.18e-02	-8.18e-02		Q_H  
  -5.11e-12	-5.11e-12	-5.11e-12		Q_N  
  -3.21e-11	-3.21e-11	-3.21e-11		Q_NH 
  -9.25e-07	-9.25e-07	-9.25e-07		Q_NH2
  -1.92e+00	-1.92e+00	-1.92e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_H
  -1.92	  -1.92	  -1.92		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
2.74e-02	2.74e-02	2.74e-02	2.74e-02	2.74e-02	
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: 00:00:00.055. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.74e-02	 2.74e-02	 2.74e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e+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    :   285/  401; Percent :  71.07%; Used Time :      00:07:51; Left Time :      00:03:15

D:\CATKINAS\Examples/result_curve/par1/data274.mat

Run the sample 275 now @ E1/eV: 0.74 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.353    0.811   -0.458    1.430    0.811    0.619    2.74e+02   1.19e+07   2.30e-05    TST     TST
(2):N2+2#<->2N#         2.694    1.214    1.480    4.199    1.214    2.984    5.07e-19   1.13e+04   4.49e-23    TST     TST
(3):N#+H#<->NH#+#       1.374    1.665   -0.291    1.374    1.665   -0.291    7.16e+02   4.74e+00   1.51e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.323    2.106   -0.783    1.323    2.106   -0.783    1.73e+03   2.36e-03   7.30e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.618    1.077    0.541    1.618    2.653   -1.035    1.08e+01   1.92e-07   5.63e+07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:01.089. Damped up, return with the residue |dy/dt| ~= 10^00001, |dlog(y)/dt| ~= 10^00012.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.386
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
Q_H      =   3.9904399370e-02
Q_N      =   2.1533221105e-12
Q_NH     =   1.3519914897e-11
Q_NH2    =   4.1038337264e-07
Q_v      =   9.6009519023e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.8971116466780728e+04     1.8971116466780728e+04     3.4904121980431717e-17     1.0000000000000000e+00    (1):H2+2#<->2H#         1.430    0.619    4.177   2.74e+02   1.19e+07   2.30e-05 
2    :    1.1687067971480395e-17     5.2360644669822533e-20     1.1634707326810573e-17     4.4802207703075452e-03    (2):N2+2#<->2N#         4.199    2.984    4.177   5.07e-19   1.13e+04   4.49e-23 
3    :    6.1546484246682742e-11     6.1546460977268097e-11     2.3269414653621146e-17     9.9999962192130165e-01    (3):N#+H#<->NH#+#       1.374   -0.291    4.177   7.16e+02   4.74e+00   1.51e+02 
4    :    9.3155234546875328e-10     9.3155232219933878e-10     2.3269414653621146e-17     9.9999997502081894e-01    (4):NH#+H#<->NH2#+#     1.323   -0.783    4.177   1.73e+03   2.36e-03   7.30e+05 
5    :    1.7652387972131429e-07     1.7652387969804489e-07     2.3269414653621146e-17     9.9999999986817978e-01    (5):NH2#+H#<->NH3+2#    1.618   -1.035    4.177   1.08e+01   1.92e-07   5.63e+07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.4904121980431717e-17	   -1.1634707326810573e-17	    2.3269414653621146e-17	
Eapp : 	                     4.177	                     4.177	                     4.177	

Elapsed time: 00:00:02.841. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.048. 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-23	-4.86e-23	-4.86e-23	-4.86e-23	-4.86e-23	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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 barrier of reaction ((3):N#+H#<->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
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 ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-10	2.25e-10	2.25e-10	2.25e-10	2.25e-10	
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
1.19e-12	1.19e-12	1.19e-12	1.19e-12	1.19e-12	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.86e-23	-4.86e-23	-4.86e-23		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.40e-09	 3.40e-09	 3.40e-09		(3):N#+H#<->NH#+#   
   2.25e-10	 2.25e-10	 2.25e-10		(4):NH#+H#<->NH2#+# 
   1.19e-12	 1.19e-12	 1.19e-12		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.98e-02	-7.98e-02	-7.98e-02	-7.98e-02	-7.98e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.31e-12	-4.31e-12	-4.31e-12	-4.31e-12	-4.31e-12	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.70e-11	-2.70e-11	-2.70e-11	-2.70e-11	-2.70e-11	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-07	-8.21e-07	-8.21e-07	-8.21e-07	-8.21e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.92e+00	-1.92e+00	-1.92e+00	-1.92e+00	-1.92e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		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
  -1.92	  -1.92	  -1.92	  -1.92	  -1.92		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.98e-02	-7.98e-02	-7.98e-02		Q_H  
  -4.31e-12	-4.31e-12	-4.31e-12		Q_N  
  -2.70e-11	-2.70e-11	-2.70e-11		Q_NH 
  -8.21e-07	-8.21e-07	-8.21e-07		Q_NH2
  -1.92e+00	-1.92e+00	-1.92e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_H
  -1.92	  -1.92	  -1.92		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
2.64e-02	2.64e-02	2.64e-02	2.64e-02	2.64e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.64e-02	 2.64e-02	 2.64e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.050. 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    :    51/  401; Percent :  12.71%; Used Time :      00:01:53; Left Time :      00:13:11

D:\CATKINAS\Examples/result_curve/par1/data275.mat

Run the sample 276 now @ E1/eV: 0.75 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.354    0.809   -0.455    1.432    0.809    0.622    2.67e+02   1.22e+07   2.19e-05    TST     TST
(2):N2+2#<->2N#         2.710    1.210    1.500    4.214    1.210    3.004    3.88e-19   1.22e+04   3.18e-23    TST     TST
(3):N#+H#<->NH#+#       1.374    1.666   -0.292    1.374    1.666   -0.292    7.21e+02   4.65e+00   1.55e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.321    2.109   -0.787    1.321    2.109   -0.787    1.79e+03   2.26e-03   7.89e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.615    1.083    0.532    1.615    2.659   -1.043    1.13e+01   1.73e-07   6.52e+07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.165. Time's up, return with the residue |dy/dt| ~= 10^-0200, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.479
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
Q_H      =   3.8925189707e-02
Q_N      =   1.8141222333e-12
Q_NH     =   1.1390204363e-11
Q_NH2    =   3.6409345219e-07
Q_v      =   9.6107444619e-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    :    1.8486170900615973e+04     1.8486170900615973e+04     2.6726452336852218e-17     1.0000000000000000e+00    (1):H2+2#<->2H#         1.432    0.622    4.193   2.67e+02   1.22e+07   2.19e-05 
2    :    8.9489105380233087e-18     4.0093092405903232e-20     8.9088174456174066e-18     4.4802204956179217e-03    (2):N2+2#<->2N#         4.214    3.004    4.193   3.88e-19   1.22e+04   3.18e-23 
3    :    5.0920337921424296e-11     5.0920320103789409e-11     1.7817634891234813e-17     9.9999965008804692e-01    (3):N#+H#<->NH#+#       1.374   -0.292    4.193   7.21e+02   4.65e+00   1.55e+02 
4    :    7.9152577782443493e-10     7.9152576000680003e-10     1.7817634891234813e-17     9.9999997748950775e-01    (4):NH#+H#<->NH2#+#     1.321   -0.787    4.193   1.79e+03   2.26e-03   7.89e+05 
5    :    1.5987066444958557e-07     1.5987066443176791e-07     1.7817634891234813e-17     9.9999999988854971e-01    (5):NH2#+H#<->NH3+2#    1.615   -1.043    4.193   1.13e+01   1.73e-07   6.52e+07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.6726452336852218e-17	   -8.9088174456174066e-18	    1.7817634891234813e-17	
Eapp : 	                     4.193	                     4.193	                     4.193	

Elapsed time: 00:00:04.880. Try numeric 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
-3.68e-23	-3.68e-23	-3.68e-23	-3.68e-23	-3.68e-23	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.049. 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-09	3.15e-09	3.15e-09	3.15e-09	3.15e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.03e-10	2.03e-10	2.03e-10	2.03e-10	2.03e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.00e-12	1.00e-12	1.00e-12	1.00e-12	1.00e-12	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.68e-23	-3.68e-23	-3.68e-23		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.15e-09	 3.15e-09	 3.15e-09		(3):N#+H#<->NH#+#   
   2.03e-10	 2.03e-10	 2.03e-10		(4):NH#+H#<->NH2#+# 
   1.00e-12	 1.00e-12	 1.00e-12		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.79e-02	-7.79e-02	-7.79e-02	-7.79e-02	-7.79e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.63e-12	-3.63e-12	-3.63e-12	-3.63e-12	-3.63e-12	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.28e-11	-2.28e-11	-2.28e-11	-2.28e-11	-2.28e-11	
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
-7.28e-07	-7.28e-07	-7.28e-07	-7.28e-07	-7.28e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.92e+00	-1.92e+00	-1.92e+00	-1.92e+00	-1.92e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		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
  -1.92	  -1.92	  -1.92	  -1.92	  -1.92		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.79e-02	-7.79e-02	-7.79e-02		Q_H  
  -3.63e-12	-3.63e-12	-3.63e-12		Q_N  
  -2.28e-11	-2.28e-11	-2.28e-11		Q_NH 
  -7.28e-07	-7.28e-07	-7.28e-07		Q_NH2
  -1.92e+00	-1.92e+00	-1.92e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_H
  -1.92	  -1.92	  -1.92		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
2.54e-02	2.54e-02	2.54e-02	2.54e-02	2.54e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.03	   0.03	   0.03	   0.03	   0.03		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.54e-02	 2.54e-02	 2.54e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.03	   0.03	   0.03		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e+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    :   299/  401; Percent :  74.56%; Used Time :      00:08:15; Left Time :      00:02:52

D:\CATKINAS\Examples/result_curve/par1/data276.mat

Run the sample 277 now @ E1/eV: 0.76 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.356    0.808   -0.452    1.433    0.808    0.625    2.60e+02   1.25e+07   2.08e-05    TST     TST
(2):N2+2#<->2N#         2.726    1.206    1.520    4.230    1.206    3.024    2.96e-19   1.31e+04   2.25e-23    TST     TST
(3):N#+H#<->NH#+#       1.374    1.668   -0.294    1.374    1.668   -0.294    7.26e+02   4.56e+00   1.59e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.319    2.111   -0.792    1.319    2.111   -0.792    1.85e+03   2.16e-03   8.53e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.612    1.088    0.524    1.612    2.664   -1.052    1.18e+01   1.56e-07   7.55e+07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.168. Time's up, return with the residue |dy/dt| ~= 10^-0202, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.469
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
Q_H      =   3.7969058293e-02
Q_N      =   1.5283162177e-12
Q_NH     =   9.5957340612e-12
Q_NH2    =   3.2301679944e-07
Q_v      =   9.6203061868e-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    :    1.8012719836785800e+04     1.8012719836785800e+04     2.0463700370643489e-17     1.0000000000000000e+00    (1):H2+2#<->2H#         1.433    0.625    4.209   2.60e+02   1.25e+07   2.08e-05 
2    :    6.8519316196198098e-18     3.0698162738646446e-20     6.8212334568811635e-18     4.4802202419454073e-03    (2):N2+2#<->2N#         4.230    3.024    4.209   2.96e-19   1.31e+04   2.25e-23 
3    :    4.2126711913855126e-11     4.2126698271388208e-11     1.3642466913762327e-17     9.9999967615637930e-01    (3):N#+H#<->NH#+#       1.374   -0.294    4.209   7.26e+02   4.56e+00   1.59e+02 
4    :    6.7251367533437796e-10     6.7251366169191104e-10     1.3642466913762327e-17     9.9999997971421639e-01    (4):NH#+H#<->NH2#+#     1.319   -0.792    4.209   1.85e+03   2.16e-03   8.53e+05 
5    :    1.4478126038830984e-07     1.4478126037466736e-07     1.3642466913762327e-17     9.9999999990577182e-01    (5):NH2#+H#<->NH3+2#    1.612   -1.052    4.209   1.18e+01   1.56e-07   7.55e+07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0463700370643489e-17	   -6.8212334568811635e-18	    1.3642466913762327e-17	
Eapp : 	                     4.209	                     4.209	                     4.209	

Elapsed time: 00:00:04.843. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.78e-23	-2.78e-23	-2.78e-23	-2.78e-23	-2.78e-23	
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: 00:00:00.052. 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	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.83e-10	1.83e-10	1.83e-10	1.83e-10	1.83e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
8.48e-13	8.48e-13	8.48e-13	8.48e-13	8.48e-13	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.78e-23	-2.78e-23	-2.78e-23		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.91e-09	 2.91e-09	 2.91e-09		(3):N#+H#<->NH#+#   
   1.83e-10	 1.83e-10	 1.83e-10		(4):NH#+H#<->NH2#+# 
   8.48e-13	 8.48e-13	 8.48e-13		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-3.06e-12	-3.06e-12	-3.06e-12	-3.06e-12	-3.06e-12	
Calculate the degree of rate control of intermediate of species (Q_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
-1.92e-11	-1.92e-11	-1.92e-11	-1.92e-11	-1.92e-11	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-6.46e-07	-6.46e-07	-6.46e-07	-6.46e-07	-6.46e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.92e+00	-1.92e+00	-1.92e+00	-1.92e+00	-1.92e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.08	  -0.08	  -0.08	  -0.08	  -0.08		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
  -1.92	  -1.92	  -1.92	  -1.92	  -1.92		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.59e-02	-7.59e-02	-7.59e-02		Q_H  
  -3.06e-12	-3.06e-12	-3.06e-12		Q_N  
  -1.92e-11	-1.92e-11	-1.92e-11		Q_NH 
  -6.46e-07	-6.46e-07	-6.46e-07		Q_NH2
  -1.92e+00	-1.92e+00	-1.92e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.08	  -0.08	  -0.08		Q_H
  -1.92	  -1.92	  -1.92		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
2.45e-02	2.45e-02	2.45e-02	2.45e-02	2.45e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.45e-02	 2.45e-02	 2.45e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.063. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e+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    :   331/  401; Percent :  82.54%; Used Time :      00:09:05; Left Time :      00:01:57

D:\CATKINAS\Examples/result_curve/par1/data277.mat

Run the sample 278 now @ E1/eV: 0.77 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.358    0.807   -0.449    1.435    0.807    0.628    2.52e+02   1.28e+07   1.97e-05    TST     TST
(2):N2+2#<->2N#         2.741    1.201    1.540    4.245    1.201    3.044    2.26e-19   1.42e+04   1.60e-23    TST     TST
(3):N#+H#<->NH#+#       1.373    1.669   -0.295    1.373    1.669   -0.295    7.31e+02   4.48e+00   1.63e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.318    2.114   -0.796    1.318    2.114   -0.796    1.91e+03   2.07e-03   9.22e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.610    1.094    0.515    1.610    2.670   -1.060    1.24e+01   1.41e-07   8.74e+07    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
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      =   3.7035507420e-02
Q_N      =   1.2875060650e-12
Q_NH     =   8.0837760910e-12
Q_NH2    =   2.8656736866e-07
Q_v      =   9.6296420600e-01
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.7550536433053334e+04     1.7550536433053334e+04     1.5667719672621810e-17     1.0000000000000000e+00    (1):H2+2#<->2H#         1.435    0.628    4.225   2.52e+02   1.28e+07   1.97e-05 
2    :    5.2460768024594162e-18     2.3503578252145763e-20     5.2225732242072704e-18     4.4802200076687849e-03    (2):N2+2#<->2N#         4.245    3.044    4.225   2.26e-19   1.42e+04   1.60e-23 
3    :    3.4849986956006180e-11     3.4849976510859735e-11     1.0445146448414541e-17     9.9999970028262963e-01    (3):N#+H#<->NH#+#       1.373   -0.295    4.225   7.31e+02   4.48e+00   1.63e+02 
4    :    5.7136804433776700e-10     5.7136803389262053e-10     1.0445146448414541e-17     9.9999998171905735e-01    (4):NH#+H#<->NH2#+#     1.318   -0.796    4.225   1.91e+03   2.07e-03   9.22e+05 
5    :    1.3110966164625091e-07     1.3110966163580578e-07     1.0445146448414541e-17     9.9999999992033273e-01    (5):NH2#+H#<->NH3+2#    1.610   -1.060    4.225   1.24e+01   1.41e-07   8.74e+07 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5667719672621810e-17	   -5.2225732242072704e-18	    1.0445146448414541e-17	
Eapp : 	                     4.225	                     4.225	                     4.225	

Elapsed time: 00:00:01.522. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.10e-23	-2.10e-23	-2.10e-23	-2.10e-23	-2.10e-23	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.049. 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-09	2.70e-09	2.70e-09	2.70e-09	2.70e-09	
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
1.65e-10	1.65e-10	1.65e-10	1.65e-10	1.65e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
7.17e-13	7.17e-13	7.17e-13	7.17e-13	7.17e-13	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.10e-23	-2.10e-23	-2.10e-23		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.70e-09	 2.70e-09	 2.70e-09		(3):N#+H#<->NH#+#   
   1.65e-10	 1.65e-10	 1.65e-10		(4):NH#+H#<->NH2#+# 
   7.17e-13	 7.17e-13	 7.17e-13		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.41e-02	-7.41e-02	-7.41e-02	-7.41e-02	-7.41e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.58e-12	-2.58e-12	-2.58e-12	-2.58e-12	-2.58e-12	
Calculate the degree of rate control of intermediate of species (Q_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
-1.62e-11	-1.62e-11	-1.62e-11	-1.62e-11	-1.62e-11	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-5.73e-07	-5.73e-07	-5.73e-07	-5.73e-07	-5.73e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		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
  -1.93	  -1.93	  -1.93	  -1.93	  -1.93		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.41e-02	-7.41e-02	-7.41e-02		Q_H  
  -2.58e-12	-2.58e-12	-2.58e-12		Q_N  
  -1.62e-11	-1.62e-11	-1.62e-11		Q_NH 
  -5.73e-07	-5.73e-07	-5.73e-07		Q_NH2
  -1.93e+00	-1.93e+00	-1.93e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		Q_H
  -1.93	  -1.93	  -1.93		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
2.35e-02	2.35e-02	2.35e-02	2.35e-02	2.35e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.35e-02	 2.35e-02	 2.35e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e+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    :   100/  401; Percent :  24.93%; Used Time :      00:03:06; Left Time :      00:09:34

D:\CATKINAS\Examples/result_curve/par1/data278.mat

Run the sample 279 now @ E1/eV: 0.78 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.359    0.805   -0.446    1.436    0.805    0.631    2.45e+02   1.31e+07   1.87e-05    TST     TST
(2):N2+2#<->2N#         2.757    1.197    1.560    4.261    1.197    3.064    1.73e-19   1.53e+04   1.13e-23    TST     TST
(3):N#+H#<->NH#+#       1.373    1.670   -0.297    1.373    1.670   -0.297    7.36e+02   4.39e+00   1.68e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.316    2.117   -0.801    1.316    2.117   -0.801    1.97e+03   1.98e-03   9.96e+05    TST     TST
(5):NH2#+H#<->NH3+2#    1.607    1.100    0.507    1.607    2.676   -1.069    1.29e+01   1.28e-07   1.01e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.235. Time's up, return with the residue |dy/dt| ~= 10^-0200, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.559
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
Q_H      =   3.6124047856e-02
Q_N      =   1.0846134424e-12
Q_NH     =   6.8098882387e-12
Q_NH2    =   2.5422484924e-07
Q_v      =   9.6387569791e-01
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    :    1.7099395954663720e+04     1.7099395954663720e+04     1.1995177794366813e-17     1.0000000000000000e+00    (1):H2+2#<->2H#         1.436    0.631    4.241   2.45e+02   1.31e+07   1.87e-05 
2    :    4.0163868941750451e-18     1.7994296052773763e-20     3.9983925981222711e-18     4.4802197912932251e-03    (2):N2+2#<->2N#         4.261    3.064    4.241   1.73e-19   1.53e+04   1.13e-23 
3    :    2.8828825578946531e-11     2.8828817582161334e-11     7.9967851962445423e-18     9.9999972261148229e-01    (3):N#+H#<->NH#+#       1.373   -0.297    4.241   7.36e+02   4.39e+00   1.68e+02 
4    :    4.8541148484029808e-10     4.8541147684351286e-10     7.9967851962445423e-18     9.9999998352576025e-01    (4):NH#+H#<->NH2#+#     1.316   -0.801    4.241   1.97e+03   1.98e-03   9.96e+05 
5    :    1.1872339657121069e-07     1.1872339656321390e-07     7.9967851962445423e-18     9.9999999993264355e-01    (5):NH2#+H#<->NH3+2#    1.607   -1.069    4.241   1.29e+01   1.28e-07   1.01e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1995177794366813e-17	   -3.9983925981222711e-18	    7.9967851962445423e-18	
Eapp : 	                     4.241	                     4.241	                     4.241	

Elapsed time: 00:00:05.102. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.59e-23	-1.59e-23	-1.59e-23	-1.59e-23	-1.59e-23	
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: 00:00:00.052. 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-09	2.50e-09	2.50e-09	2.50e-09	2.50e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.48e-10	1.48e-10	1.48e-10	1.48e-10	1.48e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
6.06e-13	6.06e-13	6.06e-13	6.06e-13	6.06e-13	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.59e-23	-1.59e-23	-1.59e-23		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.50e-09	 2.50e-09	 2.50e-09		(3):N#+H#<->NH#+#   
   1.48e-10	 1.48e-10	 1.48e-10		(4):NH#+H#<->NH2#+# 
   6.06e-13	 6.06e-13	 6.06e-13		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.22e-02	-7.22e-02	-7.22e-02	-7.22e-02	-7.22e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.17e-12	-2.17e-12	-2.17e-12	-2.17e-12	-2.17e-12	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.36e-11	-1.36e-11	-1.36e-11	-1.36e-11	-1.36e-11	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-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_v)
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
-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		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
  -1.93	  -1.93	  -1.93	  -1.93	  -1.93		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.22e-02	-7.22e-02	-7.22e-02		Q_H  
  -2.17e-12	-2.17e-12	-2.17e-12		Q_N  
  -1.36e-11	-1.36e-11	-1.36e-11		Q_NH 
  -5.08e-07	-5.08e-07	-5.08e-07		Q_NH2
  -1.93e+00	-1.93e+00	-1.93e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		Q_H
  -1.93	  -1.93	  -1.93		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
2.26e-02	2.26e-02	2.26e-02	2.26e-02	2.26e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.26e-02	 2.26e-02	 2.26e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.053. 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    :   320/  401; Percent :  79.80%; Used Time :      00:08:44; Left Time :      00:02:15

D:\CATKINAS\Examples/result_curve/par1/data279.mat

Run the sample 280 now @ E1/eV: 0.79 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.361    0.804   -0.443    1.438    0.804    0.634    2.39e+02   1.34e+07   1.78e-05    TST     TST
(2):N2+2#<->2N#         2.772    1.192    1.580    4.277    1.192    3.084    1.32e-19   1.65e+04   8.01e-24    TST     TST
(3):N#+H#<->NH#+#       1.372    1.671   -0.298    1.372    1.671   -0.298    7.41e+02   4.31e+00   1.72e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.314    2.119   -0.805    1.314    2.119   -0.805    2.04e+03   1.90e-03   1.08e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.605    1.106    0.499    1.605    2.682   -1.077    1.35e+01   1.15e-07   1.17e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.175. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.484
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
Q_H      =   3.5234198818e-02
Q_N      =   9.1367252316e-13
Q_NH     =   5.7366132990e-12
Q_NH2    =   2.2552731166e-07
Q_v      =   9.6476557565e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.6659075893912155e+04     1.6659075893912155e+04     9.1830584905606456e-18     1.0000000000000000e+00    (1):H2+2#<->2H#         1.438    0.634    4.257   2.39e+02   1.34e+07   1.78e-05 
2    :    3.0747952547937429e-18     1.3775757940194572e-20     3.0610194968535484e-18     4.4802195914402923e-03    (2):N2+2#<->2N#         4.277    3.084    4.257   1.32e-19   1.65e+04   8.01e-24 
3    :    2.3846851434716750e-11     2.3846845312677756e-11     6.1220389937070968e-18     9.9999974327684260e-01    (3):N#+H#<->NH#+#       1.372   -0.298    4.257   7.41e+02   4.31e+00   1.72e+02 
4    :    4.1236700810722429e-10     4.1236700198518531e-10     6.1220389937070968e-18     9.9999998515390687e-01    (4):NH#+H#<->NH2#+#     1.314   -0.805    4.257   2.04e+03   1.90e-03   1.08e+06 
5    :    1.0750228444049946e-07     1.0750228443437741e-07     6.1220389937070968e-18     9.9999999994305200e-01    (5):NH2#+H#<->NH3+2#    1.605   -1.077    4.257   1.35e+01   1.15e-07   1.17e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.1830584905606456e-18	   -3.0610194968535484e-18	    6.1220389937070968e-18	
Eapp : 	                     4.257	                     4.257	                     4.257	

Elapsed time: 00:00:04.994. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-23	-1.20e-23	-1.20e-23	-1.20e-23	-1.20e-23	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.31e-09	2.31e-09	2.31e-09	2.31e-09	2.31e-09	
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
1.34e-10	1.34e-10	1.34e-10	1.34e-10	1.34e-10	
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
5.13e-13	5.13e-13	5.13e-13	5.13e-13	5.13e-13	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.20e-23	-1.20e-23	-1.20e-23		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.31e-09	 2.31e-09	 2.31e-09		(3):N#+H#<->NH#+#   
   1.34e-10	 1.34e-10	 1.34e-10		(4):NH#+H#<->NH2#+# 
   5.13e-13	 5.13e-13	 5.13e-13		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.05e-02	-7.05e-02	-7.05e-02	-7.05e-02	-7.05e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.83e-12	-1.83e-12	-1.83e-12	-1.83e-12	-1.83e-12	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.15e-11	-1.15e-11	-1.15e-11	-1.15e-11	-1.15e-11	
Calculate the degree of rate control of intermediate of species (Q_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
-4.51e-07	-4.51e-07	-4.51e-07	-4.51e-07	-4.51e-07	
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
-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		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
  -1.93	  -1.93	  -1.93	  -1.93	  -1.93		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.05e-02	-7.05e-02	-7.05e-02		Q_H  
  -1.83e-12	-1.83e-12	-1.83e-12		Q_N  
  -1.15e-11	-1.15e-11	-1.15e-11		Q_NH 
  -4.51e-07	-4.51e-07	-4.51e-07		Q_NH2
  -1.93e+00	-1.93e+00	-1.93e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		Q_H
  -1.93	  -1.93	  -1.93		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
2.17e-02	2.17e-02	2.17e-02	2.17e-02	2.17e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.17e-02	 2.17e-02	 2.17e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		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
1.55e+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    :   319/  401; Percent :  79.55%; Used Time :      00:08:42; Left Time :      00:02:17

D:\CATKINAS\Examples/result_curve/par1/data280.mat

Run the sample 281 now @ E1/eV: 0.8 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.362    0.802   -0.440    1.440    0.802    0.637    2.32e+02   1.37e+07   1.69e-05    TST     TST
(2):N2+2#<->2N#         2.788    1.188    1.600    4.292    1.188    3.104    1.01e-19   1.78e+04   5.67e-24    TST     TST
(3):N#+H#<->NH#+#       1.372    1.672   -0.300    1.372    1.672   -0.300    7.46e+02   4.23e+00   1.76e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.312    2.122   -0.810    1.312    2.122   -0.810    2.11e+03   1.81e-03   1.16e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.602    1.112    0.490    1.602    2.688   -1.086    1.42e+01   1.04e-07   1.36e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.256. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.590
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
Q_H      =   3.4365487935e-02
Q_N      =   7.6965530913e-13
Q_NH     =   4.8323823411e-12
Q_NH2    =   2.0006467359e-07
Q_v      =   9.6563431199e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.6229356079768551e+04     1.6229356079768551e+04     7.0298855740242267e-18     1.0000000000000000e+00    (1):H2+2#<->2H#         1.440    0.637    4.273   2.32e+02   1.37e+07   1.69e-05 
2    :    2.3538409150898053e-18     1.0545723748396462e-20     2.3432951913414090e-18     4.4802194068387646e-03    (2):N2+2#<->2N#         4.292    3.104    4.273   1.01e-19   1.78e+04   5.67e-24 
3    :    1.9724926192776158e-11     1.9724921506185775e-11     4.6865903826828181e-18     9.9999976240264032e-01    (3):N#+H#<->NH#+#       1.372   -0.300    4.273   7.46e+02   4.23e+00   1.76e+02 
4    :    3.5029829268824207e-10     3.5029828800165169e-10     4.6865903826828181e-18     9.9999998662114409e-01    (4):NH#+H#<->NH2#+#     1.312   -0.810    4.273   2.11e+03   1.81e-03   1.16e+06 
5    :    9.7337305072894002e-08     9.7337305068207422e-08     4.6865903826828181e-18     9.9999999995185207e-01    (5):NH2#+H#<->NH3+2#    1.602   -1.086    4.273   1.42e+01   1.04e-07   1.36e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.0298855740242267e-18	   -2.3432951913414090e-18	    4.6865903826828181e-18	
Eapp : 	                     4.273	                     4.273	                     4.273	

Elapsed time: 00:00:05.117. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-9.04e-24	-9.04e-24	-9.04e-24	-9.04e-24	-9.04e-24	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.14e-09	2.14e-09	2.14e-09	2.14e-09	2.14e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.20e-10	1.20e-10	1.20e-10	1.20e-10	1.20e-10	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.33e-13	4.33e-13	4.33e-13	4.33e-13	4.33e-13	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.04e-24	-9.04e-24	-9.04e-24		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.14e-09	 2.14e-09	 2.14e-09		(3):N#+H#<->NH#+#   
   1.20e-10	 1.20e-10	 1.20e-10		(4):NH#+H#<->NH2#+# 
   4.33e-13	 4.33e-13	 4.33e-13		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.87e-02	-6.87e-02	-6.87e-02	-6.87e-02	-6.87e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.54e-12	-1.54e-12	-1.54e-12	-1.54e-12	-1.54e-12	
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
-9.66e-12	-9.66e-12	-9.66e-12	-9.66e-12	-9.66e-12	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.00e-07	-4.00e-07	-4.00e-07	-4.00e-07	-4.00e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		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
  -1.93	  -1.93	  -1.93	  -1.93	  -1.93		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.87e-02	-6.87e-02	-6.87e-02		Q_H  
  -1.54e-12	-1.54e-12	-1.54e-12		Q_N  
  -9.66e-12	-9.66e-12	-9.66e-12		Q_NH 
  -4.00e-07	-4.00e-07	-4.00e-07		Q_NH2
  -1.93e+00	-1.93e+00	-1.93e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		Q_H
  -1.93	  -1.93	  -1.93		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
2.09e-02	2.09e-02	2.09e-02	2.09e-02	2.09e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.09e-02	 2.09e-02	 2.09e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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    :   150/  401; Percent :  37.40%; Used Time :      00:04:24; Left Time :      00:07:32

D:\CATKINAS\Examples/result_curve/par1/data281.mat

Run the sample 282 now @ E1/eV: 0.81 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.364    0.801   -0.437    1.441    0.801    0.640    2.26e+02   1.41e+07   1.60e-05    TST     TST
(2):N2+2#<->2N#         2.804    1.184    1.620    4.308    1.184    3.124    7.72e-20   1.92e+04   4.02e-24    TST     TST
(3):N#+H#<->NH#+#       1.372    1.673   -0.301    1.372    1.673   -0.301    7.51e+02   4.15e+00   1.81e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.310    2.124   -0.815    1.310    2.124   -0.815    2.18e+03   1.73e-03   1.26e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.599    1.118    0.481    1.599    2.694   -1.094    1.48e+01   9.43e-08   1.57e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.127. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.476
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
Q_H      =   3.3517451203e-02
Q_N      =   6.4832434861e-13
Q_NH     =   4.0705899795e-12
Q_NH2    =   1.7747289510e-07
Q_v      =   9.6648237132e-01
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.5810018778011081e+04     1.5810018778011081e+04     5.3813331086792261e-18     1.0000000000000000e+00    (1):H2+2#<->2H#         1.441    0.640    4.289   2.26e+02   1.41e+07   1.60e-05 
2    :    1.8018503876608371e-18     8.0726847677618523e-21     1.7937777028930752e-18     4.4802192363161825e-03    (2):N2+2#<->2N#         4.308    3.124    4.289   7.72e-20   1.92e+04   4.02e-24 
3    :    1.6314750734006421e-11     1.6314747146451016e-11     3.5875554057861505e-18     9.9999978010357227e-01    (3):N#+H#<->NH#+#       1.372   -0.301    4.289   7.51e+02   4.15e+00   1.81e+02 
4    :    2.9755883112490630e-10     2.9755882753735093e-10     3.5875554057861505e-18     9.9999998794337441e-01    (4):NH#+H#<->NH2#+#     1.310   -0.815    4.289   2.18e+03   1.73e-03   1.26e+06 
5    :    8.8129571254026175e-08     8.8129571250438620e-08     3.5875554057861505e-18     9.9999999995929223e-01    (5):NH2#+H#<->NH3+2#    1.599   -1.094    4.289   1.48e+01   9.43e-08   1.57e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.3813331086792261e-18	   -1.7937777028930752e-18	    3.5875554057861505e-18	
Eapp : 	                     4.289	                     4.289	                     4.289	

Elapsed time: 00:00:04.976. Try numeric 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
-6.81e-24	-6.81e-24	-6.81e-24	-6.81e-24	-6.81e-24	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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: 00:00:00.051. 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-09	1.98e-09	1.98e-09	1.98e-09	1.98e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.09e-10	1.09e-10	1.09e-10	1.09e-10	1.09e-10	
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
3.66e-13	3.66e-13	3.66e-13	3.66e-13	3.66e-13	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.81e-24	-6.81e-24	-6.81e-24		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.98e-09	 1.98e-09	 1.98e-09		(3):N#+H#<->NH#+#   
   1.09e-10	 1.09e-10	 1.09e-10		(4):NH#+H#<->NH2#+# 
   3.66e-13	 3.66e-13	 3.66e-13		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.70e-02	-6.70e-02	-6.70e-02	-6.70e-02	-6.70e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.30e-12	-1.30e-12	-1.30e-12	-1.30e-12	-1.30e-12	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-8.14e-12	-8.14e-12	-8.14e-12	-8.14e-12	-8.14e-12	
Calculate the degree of rate control of intermediate of species (Q_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
-3.55e-07	-3.55e-07	-3.55e-07	-3.55e-07	-3.55e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		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
  -1.93	  -1.93	  -1.93	  -1.93	  -1.93		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.70e-02	-6.70e-02	-6.70e-02		Q_H  
  -1.30e-12	-1.30e-12	-1.30e-12		Q_N  
  -8.14e-12	-8.14e-12	-8.14e-12		Q_NH 
  -3.55e-07	-3.55e-07	-3.55e-07		Q_NH2
  -1.93e+00	-1.93e+00	-1.93e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		Q_H
  -1.93	  -1.93	  -1.93		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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 pressure of species (P_N2)
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
-1.00e+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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.00e-02	 2.00e-02	 2.00e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.050. 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    :   372/  401; Percent :  92.76%; Used Time :      00:10:03; Left Time :      00:00:48

D:\CATKINAS\Examples/result_curve/par1/data282.mat

Run the sample 283 now @ E1/eV: 0.82 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.366    0.800   -0.434    1.443    0.800    0.643    2.19e+02   1.44e+07   1.52e-05    TST     TST
(2):N2+2#<->2N#         2.819    1.179    1.640    4.323    1.179    3.144    5.90e-20   2.07e+04   2.85e-24    TST     TST
(3):N#+H#<->NH#+#       1.371    1.674   -0.303    1.371    1.674   -0.303    7.56e+02   4.07e+00   1.86e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.308    2.127   -0.819    1.308    2.127   -0.819    2.25e+03   1.66e-03   1.36e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.597    1.124    0.473    1.597    2.700   -1.103    1.55e+01   8.53e-08   1.82e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.182. Time's up, return with the residue |dy/dt| ~= 10^-0201, |dlog(y)/dt| ~= 10^16341. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.501
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
Q_H      =   3.2689632937e-02
Q_N      =   5.4610855869e-13
Q_NH     =   3.4288147096e-12
Q_NH2    =   1.5742882177e-07
Q_v      =   9.6731020963e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.5400848782308978e+04     1.5400848782308978e+04     4.1191980208572680e-18     1.0000000000000000e+00    (1):H2+2#<->2H#         1.443    0.643    4.305   2.19e+02   1.44e+07   1.52e-05 
2    :    1.3792453281860953e-18     6.1793212336728085e-21     1.3730660069524225e-18     4.4802190787910801e-03    (2):N2+2#<->2N#         4.323    3.144    4.305   5.90e-20   2.07e+04   2.85e-24 
3    :    1.3493564006541394e-11     1.3493561260409379e-11     2.7461320139048449e-18     9.9999979648579040e-01    (3):N#+H#<->NH#+#       1.371   -0.303    4.305   7.56e+02   4.07e+00   1.86e+02 
4    :    2.5274864827377654e-10     2.5274864552764455e-10     2.7461320139048449e-18     9.9999998913492893e-01    (4):NH#+H#<->NH2#+#     1.308   -0.819    4.305   2.25e+03   1.66e-03   1.36e+06 
5    :    7.9789394755152068e-08     7.9789394752405934e-08     2.7461320139048449e-18     9.9999999996558275e-01    (5):NH2#+H#<->NH3+2#    1.597   -1.103    4.305   1.55e+01   8.53e-08   1.82e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.1191980208572680e-18	   -1.3730660069524225e-18	    2.7461320139048449e-18	
Eapp : 	                     4.305	                     4.305	                     4.305	

Elapsed time: 00:00:04.875. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-5.13e-24	-5.13e-24	-5.13e-24	-5.13e-24	-5.13e-24	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. 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-09	1.83e-09	1.83e-09	1.83e-09	1.83e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
9.78e-11	9.78e-11	9.78e-11	9.78e-11	9.78e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.10e-13	3.10e-13	3.10e-13	3.10e-13	3.10e-13	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.13e-24	-5.13e-24	-5.13e-24		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.83e-09	 1.83e-09	 1.83e-09		(3):N#+H#<->NH#+#   
   9.78e-11	 9.78e-11	 9.78e-11		(4):NH#+H#<->NH2#+# 
   3.10e-13	 3.10e-13	 3.10e-13		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.54e-02	-6.54e-02	-6.54e-02	-6.54e-02	-6.54e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.09e-12	-1.09e-12	-1.09e-12	-1.09e-12	-1.09e-12	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-6.86e-12	-6.86e-12	-6.86e-12	-6.86e-12	-6.86e-12	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.15e-07	-3.15e-07	-3.15e-07	-3.15e-07	-3.15e-07	
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
-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	-1.93e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.07	  -0.07	  -0.07	  -0.07	  -0.07		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
  -1.93	  -1.93	  -1.93	  -1.93	  -1.93		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.54e-02	-6.54e-02	-6.54e-02		Q_H  
  -1.09e-12	-1.09e-12	-1.09e-12		Q_N  
  -6.86e-12	-6.86e-12	-6.86e-12		Q_NH 
  -3.15e-07	-3.15e-07	-3.15e-07		Q_NH2
  -1.93e+00	-1.93e+00	-1.93e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.07	  -0.07	  -0.07		Q_H
  -1.93	  -1.93	  -1.93		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.92e-02	1.92e-02	1.92e-02	1.92e-02	1.92e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.92e-02	 1.92e-02	 1.92e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e+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    :   255/  401; Percent :  63.59%; Used Time :      00:07:03; Left Time :      00:04:07

D:\CATKINAS\Examples/result_curve/par1/data283.mat

Run the sample 284 now @ E1/eV: 0.83 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.367    0.798   -0.431    1.445    0.798    0.646    2.13e+02   1.48e+07   1.45e-05    TST     TST
(2):N2+2#<->2N#         2.835    1.175    1.660    4.339    1.175    3.164    4.51e-20   2.24e+04   2.02e-24    TST     TST
(3):N#+H#<->NH#+#       1.371    1.675   -0.304    1.371    1.675   -0.304    7.61e+02   3.99e+00   1.91e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.306    2.129   -0.824    1.306    2.129   -0.824    2.33e+03   1.59e-03   1.47e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.594    1.129    0.465    1.594    2.705   -1.111    1.62e+01   7.71e-08   2.11e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.109. Time's up, return with the residue |dy/dt| ~= 10^-0192, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.398
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
Q_H      =   3.1881585716e-02
Q_N      =   4.5999853210e-13
Q_NH     =   2.8881615790e-12
Q_NH2    =   1.3964560375e-07
Q_v      =   9.6811827463e-01
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.5001633496682920e+04     1.5001633496682920e+04     3.1529500298390727e-18     1.0000000000000000e+00    (1):H2+2#<->2H#         1.445    0.646    4.321   2.13e+02   1.48e+07   1.45e-05 
2    :    1.0557131694093769e-18     4.7298261296859726e-21     1.0509833432796908e-18     4.4802189332658355e-03    (2):N2+2#<->2N#         4.339    3.164    4.321   4.51e-20   2.24e+04   2.02e-24 
3    :    1.1159751608451576e-11     1.1159749506484888e-11     2.1019666865593816e-18     9.9999981164753837e-01    (3):N#+H#<->NH#+#       1.371   -0.304    4.321   7.61e+02   3.99e+00   1.91e+02 
4    :    2.1467746720895399e-10     2.1467746510698729e-10     2.1019666865593816e-18     9.9999999020872232e-01    (4):NH#+H#<->NH2#+#     1.306   -0.824    4.321   2.33e+03   1.59e-03   1.47e+06 
5    :    7.2235437537147619e-08     7.2235437535045654e-08     2.1019666865593816e-18     9.9999999997090117e-01    (5):NH2#+H#<->NH3+2#    1.594   -1.111    4.321   1.62e+01   7.71e-08   2.11e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.1529500298390727e-18	   -1.0509833432796908e-18	    2.1019666865593816e-18	
Eapp : 	                     4.321	                     4.321	                     4.321	

Elapsed time: 00:00:04.763. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.065. 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-24	-3.86e-24	-3.86e-24	-3.86e-24	-3.86e-24	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.055. 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-09	1.70e-09	1.70e-09	1.70e-09	1.70e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
8.81e-11	8.81e-11	8.81e-11	8.81e-11	8.81e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.62e-13	2.62e-13	2.62e-13	2.62e-13	2.62e-13	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.86e-24	-3.86e-24	-3.86e-24		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.70e-09	 1.70e-09	 1.70e-09		(3):N#+H#<->NH#+#   
   8.81e-11	 8.81e-11	 8.81e-11		(4):NH#+H#<->NH2#+# 
   2.62e-13	 2.62e-13	 2.62e-13		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.38e-02	-6.38e-02	-6.38e-02	-6.38e-02	-6.38e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-9.20e-13	-9.20e-13	-9.20e-13	-9.20e-13	-9.20e-13	
Calculate the degree of rate control of intermediate of species (Q_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
-5.78e-12	-5.78e-12	-5.78e-12	-5.78e-12	-5.78e-12	
Calculate the degree of rate control of intermediate of species (Q_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
-2.79e-07	-2.79e-07	-2.79e-07	-2.79e-07	-2.79e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.94e+00	-1.94e+00	-1.94e+00	-1.94e+00	-1.94e+00	
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  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.94	  -1.94	  -1.94	  -1.94	  -1.94		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.38e-02	-6.38e-02	-6.38e-02		Q_H  
  -9.20e-13	-9.20e-13	-9.20e-13		Q_N  
  -5.78e-12	-5.78e-12	-5.78e-12		Q_NH 
  -2.79e-07	-2.79e-07	-2.79e-07		Q_NH2
  -1.94e+00	-1.94e+00	-1.94e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H
  -1.94	  -1.94	  -1.94		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.84e-02	1.84e-02	1.84e-02	1.84e-02	1.84e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.84e-02	 1.84e-02	 1.84e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e+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    :   253/  401; Percent :  63.09%; Used Time :      00:07:03; Left Time :      00:04:12

D:\CATKINAS\Examples/result_curve/par1/data284.mat

Run the sample 285 now @ E1/eV: 0.84 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.369    0.797   -0.428    1.446    0.797    0.649    2.08e+02   1.51e+07   1.37e-05    TST     TST
(2):N2+2#<->2N#         2.850    1.170    1.680    4.355    1.170    3.184    3.44e-20   2.41e+04   1.43e-24    TST     TST
(3):N#+H#<->NH#+#       1.370    1.676   -0.306    1.370    1.676   -0.306    7.66e+02   3.92e+00   1.96e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.304    2.132   -0.828    1.304    2.132   -0.828    2.41e+03   1.52e-03   1.59e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.591    1.135    0.456    1.591    2.711   -1.120    1.70e+01   6.97e-08   2.44e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.158. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.520
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
Q_H      =   3.1092870323e-02
Q_N      =   3.8745827510e-13
Q_NH     =   2.4327080224e-12
Q_NH2    =   1.2386862662e-07
Q_v      =   9.6890700581e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.4612163009759142e+04     1.4612163009759142e+04     2.4132569656657750e-18     1.0000000000000000e+00    (1):H2+2#<->2H#         1.446    0.649    4.337   2.08e+02   1.51e+07   1.37e-05 
2    :    8.0803918088363638e-19     3.6201923283780572e-21     8.0441898855525827e-19     4.4802187988200928e-03    (2):N2+2#<->2N#         4.355    3.184    4.337   3.44e-20   2.41e+04   1.43e-24 
3    :    9.2292082706366475e-12     9.2292066617986709e-12     1.6088379771105165e-18     9.9999982567974088e-01    (3):N#+H#<->NH#+#       1.370   -0.306    4.337   7.66e+02   3.92e+00   1.96e+02 
4    :    1.8233336497532727e-10     1.8233336336648929e-10     1.6088379771105165e-18     9.9999999117639293e-01    (4):NH#+H#<->NH2#+#     1.304   -0.828    4.337   2.41e+03   1.52e-03   1.59e+06 
5    :    6.5393940473668782e-08     6.5393940472059949e-08     1.6088379771105165e-18     9.9999999997539779e-01    (5):NH2#+H#<->NH3+2#    1.591   -1.120    4.337   1.70e+01   6.97e-08   2.44e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.4132569656657750e-18	   -8.0441898855525827e-19	    1.6088379771105165e-18	
Eapp : 	                     4.337	                     4.337	                     4.337	

Elapsed time: 00:00:05.064. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.91e-24	-2.91e-24	-2.91e-24	-2.91e-24	-2.91e-24	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.060. 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-09	1.57e-09	1.57e-09	1.57e-09	1.57e-09	
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
7.94e-11	7.94e-11	7.94e-11	7.94e-11	7.94e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.21e-13	2.21e-13	2.21e-13	2.21e-13	2.21e-13	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.91e-24	-2.91e-24	-2.91e-24		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.57e-09	 1.57e-09	 1.57e-09		(3):N#+H#<->NH#+#   
   7.94e-11	 7.94e-11	 7.94e-11		(4):NH#+H#<->NH2#+# 
   2.21e-13	 2.21e-13	 2.21e-13		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.22e-02	-6.22e-02	-6.22e-02	-6.22e-02	-6.22e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-13	-7.75e-13	-7.75e-13	-7.75e-13	-7.75e-13	
Calculate the degree of rate control of intermediate of species (Q_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
-4.87e-12	-4.87e-12	-4.87e-12	-4.87e-12	-4.87e-12	
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
-2.48e-07	-2.48e-07	-2.48e-07	-2.48e-07	-2.48e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.94e+00	-1.94e+00	-1.94e+00	-1.94e+00	-1.94e+00	
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  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.94	  -1.94	  -1.94	  -1.94	  -1.94		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.22e-02	-6.22e-02	-6.22e-02		Q_H  
  -7.75e-13	-7.75e-13	-7.75e-13		Q_N  
  -4.87e-12	-4.87e-12	-4.87e-12		Q_NH 
  -2.48e-07	-2.48e-07	-2.48e-07		Q_NH2
  -1.94e+00	-1.94e+00	-1.94e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H
  -1.94	  -1.94	  -1.94		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.76e-02	1.76e-02	1.76e-02	1.76e-02	1.76e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.76e-02	 1.76e-02	 1.76e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		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
1.55e+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    :   364/  401; Percent :  90.77%; Used Time :      00:09:50; Left Time :      00:01:01

D:\CATKINAS\Examples/result_curve/par1/data285.mat

Run the sample 286 now @ E1/eV: 0.85 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.371    0.795   -0.425    1.448    0.795    0.652    2.02e+02   1.55e+07   1.30e-05    TST     TST
(2):N2+2#<->2N#         2.866    1.166    1.700    4.370    1.166    3.204    2.63e-20   2.60e+04   1.01e-24    TST     TST
(3):N#+H#<->NH#+#       1.370    1.678   -0.308    1.370    1.678   -0.308    7.71e+02   3.84e+00   2.01e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.302    2.135   -0.833    1.302    2.135   -0.833    2.49e+03   1.45e-03   1.71e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.589    1.141    0.448    1.589    2.717   -1.128    1.78e+01   6.30e-08   2.82e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.112. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.456
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
Q_H      =   3.0323055681e-02
Q_N      =   3.2635080061e-13
Q_NH     =   2.0490366888e-12
Q_NH2    =   1.0987189706e-07
Q_v      =   9.6967683444e-01
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    :    1.4232230161221141e+04     1.4232230161221141e+04     1.8470240128001342e-18     1.0000000000000000e+00    (1):H2+2#<->2H#         1.448    0.652    4.353   2.02e+02   1.55e+07   1.30e-05 
2    :    6.1844544175073393e-19     2.7707708173557953e-21     6.1567467093337813e-19     4.4802186746047065e-03    (2):N2+2#<->2N#         4.370    3.204    4.353   2.63e-20   2.60e+04   1.01e-24 
3    :    7.6323250490732928e-12     7.6323238177239514e-12     1.2313493418667563e-18     9.9999983866654862e-01    (3):N#+H#<->NH#+#       1.370   -0.308    4.353   7.71e+02   3.84e+00   2.01e+02 
4    :    1.5485610225975574e-10     1.5485610102840638e-10     1.2313493418667563e-18     9.9999999204842871e-01    (4):NH#+H#<->NH2#+#     1.302   -0.833    4.353   2.49e+03   1.45e-03   1.71e+06 
5    :    5.9198022605515954e-08     5.9198022604284606e-08     1.2313493418667563e-18     9.9999999997919953e-01    (5):NH2#+H#<->NH3+2#    1.589   -1.128    4.353   1.78e+01   6.30e-08   2.82e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.8470240128001342e-18	   -6.1567467093337813e-19	    1.2313493418667563e-18	
Eapp : 	                     4.353	                     4.353	                     4.353	

Elapsed time: 00:00:05.059. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-24	-2.18e-24	-2.18e-24	-2.18e-24	-2.18e-24	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.45e-09	1.45e-09	1.45e-09	1.45e-09	1.45e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
7.16e-11	7.16e-11	7.16e-11	7.16e-11	7.16e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-13	1.87e-13	1.87e-13	1.87e-13	1.87e-13	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.18e-24	-2.18e-24	-2.18e-24		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.45e-09	 1.45e-09	 1.45e-09		(3):N#+H#<->NH#+#   
   7.16e-11	 7.16e-11	 7.16e-11		(4):NH#+H#<->NH2#+# 
   1.87e-13	 1.87e-13	 1.87e-13		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.06e-02	-6.06e-02	-6.06e-02	-6.06e-02	-6.06e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-6.53e-13	-6.53e-13	-6.53e-13	-6.53e-13	-6.53e-13	
Calculate the degree of rate control of intermediate of species (Q_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
-4.10e-12	-4.10e-12	-4.10e-12	-4.10e-12	-4.10e-12	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-07	-2.20e-07	-2.20e-07	-2.20e-07	-2.20e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.94e+00	-1.94e+00	-1.94e+00	-1.94e+00	-1.94e+00	
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  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.94	  -1.94	  -1.94	  -1.94	  -1.94		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.06e-02	-6.06e-02	-6.06e-02		Q_H  
  -6.53e-13	-6.53e-13	-6.53e-13		Q_N  
  -4.10e-12	-4.10e-12	-4.10e-12		Q_NH 
  -2.20e-07	-2.20e-07	-2.20e-07		Q_NH2
  -1.94e+00	-1.94e+00	-1.94e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H
  -1.94	  -1.94	  -1.94		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.68e-02	1.68e-02	1.68e-02	1.68e-02	1.68e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.68e-02	 1.68e-02	 1.68e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.061. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e+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    :    70/  401; Percent :  17.45%; Used Time :      00:02:21; Left Time :      00:11:22

D:\CATKINAS\Examples/result_curve/par1/data286.mat

Run the sample 287 now @ E1/eV: 0.86 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.372    0.794   -0.422    1.449    0.794    0.655    1.96e+02   1.59e+07   1.24e-05    TST     TST
(2):N2+2#<->2N#         2.882    1.162    1.720    4.386    1.162    3.224    2.01e-20   2.81e+04   7.16e-25    TST     TST
(3):N#+H#<->NH#+#       1.370    1.679   -0.309    1.370    1.679   -0.309    7.76e+02   3.77e+00   2.06e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.300    2.137   -0.837    1.300    2.137   -0.837    2.58e+03   1.39e-03   1.85e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.586    1.147    0.439    1.586    2.723   -1.137    1.86e+01   5.69e-08   3.27e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.128. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.493
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
Q_H      =   2.9571718783e-02
Q_N      =   2.7487540418e-13
Q_NH     =   1.7258416211e-12
Q_NH2    =   9.7454832679e-08
Q_v      =   9.7042818376e-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    :    1.3861630600850491e+04     1.3861630600850491e+04     1.4135931354727961e-18     1.0000000000000000e+00    (1):H2+2#<->2H#         1.449    0.655    4.369   1.96e+02   1.59e+07   1.24e-05 
2    :    4.7331828117228324e-19     2.1205693480178184e-21     4.7119771182426535e-19     4.4802185598361707e-03    (2):N2+2#<->2N#         4.386    3.224    4.369   2.01e-20   2.81e+04   7.16e-25 
3    :    6.3114941290684815e-12     6.3114931866730577e-12     9.4239542364853071e-19     9.9999985068584329e-01    (3):N#+H#<->NH#+#       1.370   -0.309    4.369   7.76e+02   3.77e+00   2.06e+02 
4    :    1.3151443192844000e-10     1.3151443098604458e-10     9.4239542364853071e-19     9.9999999283428131e-01    (4):NH#+H#<->NH2#+#     1.300   -0.837    4.369   2.58e+03   1.39e-03   1.85e+06 
5    :    5.3587044557699512e-08     5.3587044556757115e-08     9.4239542364853071e-19     9.9999999998241373e-01    (5):NH2#+H#<->NH3+2#    1.586   -1.137    4.369   1.86e+01   5.69e-08   3.27e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4135931354727961e-18	   -4.7119771182426535e-19	    9.4239542364853071e-19	
Eapp : 	                     4.369	                     4.369	                     4.369	

Elapsed time: 00:00:04.992. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.64e-24	-1.64e-24	-1.64e-24	-1.64e-24	-1.64e-24	
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: 00:00:00.055. 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-09	1.34e-09	1.34e-09	1.34e-09	1.34e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
6.45e-11	6.45e-11	6.45e-11	6.45e-11	6.45e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.58e-13	1.58e-13	1.58e-13	1.58e-13	1.58e-13	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.64e-24	-1.64e-24	-1.64e-24		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.34e-09	 1.34e-09	 1.34e-09		(3):N#+H#<->NH#+#   
   6.45e-11	 6.45e-11	 6.45e-11		(4):NH#+H#<->NH2#+# 
   1.58e-13	 1.58e-13	 1.58e-13		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.91e-02	-5.91e-02	-5.91e-02	-5.91e-02	-5.91e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.50e-13	-5.50e-13	-5.50e-13	-5.50e-13	-5.50e-13	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.45e-12	-3.45e-12	-3.45e-12	-3.45e-12	-3.45e-12	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.95e-07	-1.95e-07	-1.95e-07	-1.95e-07	-1.95e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.94e+00	-1.94e+00	-1.94e+00	-1.94e+00	-1.94e+00	
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  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.94	  -1.94	  -1.94	  -1.94	  -1.94		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.91e-02	-5.91e-02	-5.91e-02		Q_H  
  -5.50e-13	-5.50e-13	-5.50e-13		Q_N  
  -3.45e-12	-3.45e-12	-3.45e-12		Q_NH 
  -1.95e-07	-1.95e-07	-1.95e-07		Q_NH2
  -1.94e+00	-1.94e+00	-1.94e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H
  -1.94	  -1.94	  -1.94		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.61e-02	1.61e-02	1.61e-02	1.61e-02	1.61e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.61e-02	 1.61e-02	 1.61e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.050. 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    :   218/  401; Percent :  54.36%; Used Time :      00:06:08; Left Time :      00:05:15

D:\CATKINAS\Examples/result_curve/par1/data287.mat

Run the sample 288 now @ E1/eV: 0.87 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.374    0.793   -0.419    1.451    0.793    0.658    1.91e+02   1.62e+07   1.18e-05    TST     TST
(2):N2+2#<->2N#         2.897    1.157    1.740    4.401    1.157    3.244    1.54e-20   3.03e+04   5.07e-25    TST     TST
(3):N#+H#<->NH#+#       1.369    1.680   -0.311    1.369    1.680   -0.311    7.82e+02   3.70e+00   2.11e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.298    2.140   -0.842    1.298    2.140   -0.842    2.66e+03   1.33e-03   2.00e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.583    1.153    0.430    1.583    2.729   -1.145    1.95e+01   5.14e-08   3.78e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.142. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.467
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
Q_H      =   2.8838444620e-02
Q_N      =   2.3151479052e-13
Q_NH     =   1.4535962831e-12
Q_NH2    =   8.6439410981e-08
Q_v      =   9.7116146894e-01
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    :    1.3500162840535902e+04     1.3500162840535902e+04     1.0818315345705871e-18     1.0000000000000000e+00    (1):H2+2#<->2H#         1.451    0.658    4.385   1.91e+02   1.62e+07   1.18e-05 
2    :    3.6223339627007779e-19     1.6228847465487670e-21     3.6061051152352902e-19     4.4802184537914872e-03    (2):N2+2#<->2N#         4.401    3.244    4.385   1.54e-20   3.03e+04   5.07e-25 
3    :    5.2190424679693289e-12     5.2190417467483055e-12     7.2122102304705804e-19     9.9999986180970413e-01    (3):N#+H#<->NH#+#       1.369   -0.311    4.385   7.82e+02   3.70e+00   2.11e+02 
4    :    1.1168679441658276e-10     1.1168679369536175e-10     7.2122102304705804e-19     9.9999999354246827e-01    (4):NH#+H#<->NH2#+#     1.298   -0.842    4.385   2.66e+03   1.33e-03   2.00e+06 
5    :    4.8506030316437659e-08     4.8506030315716437e-08     7.2122102304705804e-19     9.9999999998513134e-01    (5):NH2#+H#<->NH3+2#    1.583   -1.145    4.385   1.95e+01   5.14e-08   3.78e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0818315345705871e-18	   -3.6061051152352902e-19	    7.2122102304705804e-19	
Eapp : 	                     4.385	                     4.385	                     4.385	

Elapsed time: 00:00:04.958. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.23e-24	-1.23e-24	-1.23e-24	-1.23e-24	-1.23e-24	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.065. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.24e-09	1.24e-09	1.24e-09	1.24e-09	1.24e-09	
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
5.81e-11	5.81e-11	5.81e-11	5.81e-11	5.81e-11	
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
1.34e-13	1.34e-13	1.34e-13	1.34e-13	1.34e-13	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.23e-24	-1.23e-24	-1.23e-24		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.24e-09	 1.24e-09	 1.24e-09		(3):N#+H#<->NH#+#   
   5.81e-11	 5.81e-11	 5.81e-11		(4):NH#+H#<->NH2#+# 
   1.34e-13	 1.34e-13	 1.34e-13		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.77e-02	-5.77e-02	-5.77e-02	-5.77e-02	-5.77e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.63e-13	-4.63e-13	-4.63e-13	-4.63e-13	-4.63e-13	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.91e-12	-2.91e-12	-2.91e-12	-2.91e-12	-2.91e-12	
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
-1.73e-07	-1.73e-07	-1.73e-07	-1.73e-07	-1.73e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.94e+00	-1.94e+00	-1.94e+00	-1.94e+00	-1.94e+00	
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  
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH 
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		Q_NH2
  -1.94	  -1.94	  -1.94	  -1.94	  -1.94		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.77e-02	-5.77e-02	-5.77e-02		Q_H  
  -4.63e-13	-4.63e-13	-4.63e-13		Q_N  
  -2.91e-12	-2.91e-12	-2.91e-12		Q_NH 
  -1.73e-07	-1.73e-07	-1.73e-07		Q_NH2
  -1.94e+00	-1.94e+00	-1.94e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H
  -1.94	  -1.94	  -1.94		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.53e-02	1.53e-02	1.53e-02	1.53e-02	1.53e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.02	   0.02	   0.02	   0.02	   0.02		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.53e-02	 1.53e-02	 1.53e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.02	   0.02	   0.02		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e+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    :   312/  401; Percent :  77.80%; Used Time :      00:08:31; Left Time :      00:02:28

D:\CATKINAS\Examples/result_curve/par1/data288.mat

Run the sample 289 now @ E1/eV: 0.88 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.375    0.791   -0.416    1.453    0.791    0.661    1.86e+02   1.66e+07   1.12e-05    TST     TST
(2):N2+2#<->2N#         2.913    1.153    1.760    4.417    1.153    3.264    1.17e-20   3.27e+04   3.59e-25    TST     TST
(3):N#+H#<->NH#+#       1.369    1.681   -0.312    1.369    1.681   -0.312    7.87e+02   3.63e+00   2.17e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.296    2.142   -0.846    1.296    2.142   -0.846    2.75e+03   1.27e-03   2.16e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.581    1.159    0.422    1.581    2.735   -1.154    2.04e+01   4.65e-08   4.38e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.180. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.546
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
Q_H      =   2.8122826101e-02
Q_N      =   1.9499050531e-13
Q_NH     =   1.2242737323e-12
Q_NH2    =   7.6667637328e-08
Q_v      =   9.7187709723e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.3147628299617334e+04     1.3147628299617334e+04     8.2790131104895515e-19     1.0000000000000000e+00    (1):H2+2#<->2H#         1.453    0.661    4.401   1.86e+02   1.66e+07   1.12e-05 
2    :    2.7720906080560132e-19     1.2419571226162880e-21     2.7596710368298503e-19     4.4802183558034434e-03    (2):N2+2#<->2N#         4.417    3.264    4.401   1.17e-20   3.27e+04   3.59e-25 
3    :    4.3155206984448473e-12     4.3155201465106402e-12     5.5193420736597007e-19     9.9999987210484065e-01    (3):N#+H#<->NH#+#       1.369   -0.312    4.401   7.87e+02   3.63e+00   2.17e+02 
4    :    9.4844895773923643e-11     9.4844895221989447e-11     5.5193420736597007e-19     9.9999999418066510e-01    (4):NH#+H#<->NH2#+#     1.296   -0.846    4.401   2.75e+03   1.27e-03   2.16e+06 
5    :    4.3905142079853661e-08     4.3905142079301727e-08     5.5193420736597007e-19     9.9999999998742894e-01    (5):NH2#+H#<->NH3+2#    1.581   -1.154    4.401   2.04e+01   4.65e-08   4.38e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.2790131104895515e-19	   -2.7596710368298503e-19	    5.5193420736597007e-19	
Eapp : 	                     4.401	                     4.401	                     4.401	

Elapsed time: 00:00:04.990. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-9.21e-25	-9.21e-25	-9.21e-25	-9.21e-25	-9.21e-25	
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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.15e-09	1.15e-09	1.15e-09	1.15e-09	1.15e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
5.24e-11	5.24e-11	5.24e-11	5.24e-11	5.24e-11	
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
1.13e-13	1.13e-13	1.13e-13	1.13e-13	1.13e-13	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.21e-25	-9.21e-25	-9.21e-25		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.15e-09	 1.15e-09	 1.15e-09		(3):N#+H#<->NH#+#   
   5.24e-11	 5.24e-11	 5.24e-11		(4):NH#+H#<->NH2#+# 
   1.13e-13	 1.13e-13	 1.13e-13		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.62e-02	-5.62e-02	-5.62e-02	-5.62e-02	-5.62e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.90e-13	-3.90e-13	-3.90e-13	-3.90e-13	-3.90e-13	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.45e-12	-2.45e-12	-2.45e-12	-2.45e-12	-2.45e-12	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.53e-07	-1.53e-07	-1.53e-07	-1.53e-07	-1.53e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
  -0.06	  -0.06	  -0.06	  -0.06	  -0.06		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
  -1.94	  -1.94	  -1.94	  -1.94	  -1.94		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.62e-02	-5.62e-02	-5.62e-02		Q_H  
  -3.90e-13	-3.90e-13	-3.90e-13		Q_N  
  -2.45e-12	-2.45e-12	-2.45e-12		Q_NH 
  -1.53e-07	-1.53e-07	-1.53e-07		Q_NH2
  -1.94e+00	-1.94e+00	-1.94e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.06	  -0.06	  -0.06		Q_H
  -1.94	  -1.94	  -1.94		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.46e-02	1.46e-02	1.46e-02	1.46e-02	1.46e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.46e-02	 1.46e-02	 1.46e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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    :    56/  401; Percent :  13.96%; Used Time :      00:02:02; Left Time :      00:12:47

D:\CATKINAS\Examples/result_curve/par1/data289.mat

Run the sample 290 now @ E1/eV: 0.89 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.377    0.790   -0.413    1.454    0.790    0.664    1.80e+02   1.70e+07   1.06e-05    TST     TST
(2):N2+2#<->2N#         2.928    1.148    1.780    4.433    1.148    3.284    8.97e-21   3.52e+04   2.55e-25    TST     TST
(3):N#+H#<->NH#+#       1.368    1.682   -0.314    1.368    1.682   -0.314    7.92e+02   3.56e+00   2.23e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.294    2.145   -0.851    1.294    2.145   -0.851    2.85e+03   1.22e-03   2.34e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.578    1.165    0.413    1.578    2.741   -1.162    2.13e+01   4.20e-08   5.07e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.846. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00010.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.137
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
Q_H      =   2.7424463977e-02
Q_N      =   1.6422536915e-13
Q_NH     =   1.0311107570e-12
Q_NH2    =   6.7999296422e-08
Q_v      =   9.7257546802e-01
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    :    1.2803831343919604e+04     1.2803831343919604e+04     6.3355105852563937e-19     1.0000000000000000e+00    (1):H2+2#<->2H#         1.454    0.664    4.417   1.80e+02   1.70e+07   1.06e-05 
2    :    2.1213409321431547e-19     9.5040703910235067e-22     2.1118368617521312e-19     4.4802182652562616e-03    (2):N2+2#<->2N#         4.433    3.284    4.417   8.97e-21   3.52e+04   2.55e-25 
3    :    3.5682863146712669e-12     3.5682858923038946e-12     4.2236737235042624e-19     9.9999988163299269e-01    (3):N#+H#<->NH#+#       1.368   -0.314    4.417   7.92e+02   3.56e+00   2.23e+02 
4    :    8.0539739005964100e-11     8.0539738583596722e-11     4.2236737235042624e-19     9.9999999475578916e-01    (4):NH#+H#<->NH2#+#     1.294   -0.851    4.417   2.85e+03   1.22e-03   2.34e+06 
5    :    3.9739203367635485e-08     3.9739203367213119e-08     4.2236737235042624e-19     9.9999999998937150e-01    (5):NH2#+H#<->NH3+2#    1.578   -1.162    4.417   2.13e+01   4.20e-08   5.07e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.3355105852563937e-19	   -2.1118368617521312e-19	    4.2236737235042624e-19	
Eapp : 	                     4.417	                     4.417	                     4.417	

Elapsed time: 00:00:02.591. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-6.89e-25	-6.89e-25	-6.89e-25	-6.89e-25	-6.89e-25	
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: 00:00:00.049. 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-09	1.07e-09	1.07e-09	1.07e-09	1.07e-09	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.72e-11	4.72e-11	4.72e-11	4.72e-11	4.72e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.57e-14	9.57e-14	9.57e-14	9.57e-14	9.57e-14	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.89e-25	-6.89e-25	-6.89e-25		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.07e-09	 1.07e-09	 1.07e-09		(3):N#+H#<->NH#+#   
   4.72e-11	 4.72e-11	 4.72e-11		(4):NH#+H#<->NH2#+# 
   9.57e-14	 9.57e-14	 9.57e-14		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.48e-02	-5.48e-02	-5.48e-02	-5.48e-02	-5.48e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.28e-13	-3.28e-13	-3.28e-13	-3.28e-13	-3.28e-13	
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
-2.06e-12	-2.06e-12	-2.06e-12	-2.06e-12	-2.06e-12	
Calculate the degree of rate control of intermediate of species (Q_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
-1.36e-07	-1.36e-07	-1.36e-07	-1.36e-07	-1.36e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		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
  -1.95	  -1.95	  -1.95	  -1.95	  -1.95		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.48e-02	-5.48e-02	-5.48e-02		Q_H  
  -3.28e-13	-3.28e-13	-3.28e-13		Q_N  
  -2.06e-12	-2.06e-12	-2.06e-12		Q_NH 
  -1.36e-07	-1.36e-07	-1.36e-07		Q_NH2
  -1.95e+00	-1.95e+00	-1.95e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H
  -1.95	  -1.95	  -1.95		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.39e-02	1.39e-02	1.39e-02	1.39e-02	1.39e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.39e-02	 1.39e-02	 1.39e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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    :    93/  401; Percent :  23.19%; Used Time :      00:02:56; Left Time :      00:09:57

D:\CATKINAS\Examples/result_curve/par1/data290.mat

Run the sample 291 now @ E1/eV: 0.9 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.379    0.789   -0.410    1.456    0.789    0.667    1.76e+02   1.74e+07   1.01e-05    TST     TST
(2):N2+2#<->2N#         2.944    1.144    1.800    4.448    1.144    3.304    6.85e-21   3.80e+04   1.80e-25    TST     TST
(3):N#+H#<->NH#+#       1.368    1.683   -0.315    1.368    1.683   -0.315    7.98e+02   3.49e+00   2.28e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.292    2.147   -0.855    1.292    2.147   -0.855    2.94e+03   1.17e-03   2.53e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.576    1.171    0.405    1.576    2.747   -1.171    2.23e+01   3.80e-08   5.87e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:00.805. Damped up, return with the residue |dy/dt| ~= 10^00000, |dlog(y)/dt| ~= 10^00011.
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:01.092
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
Q_H      =   2.6742966755e-02
Q_N      =   1.3831181462e-13
Q_NH     =   8.6840907636e-13
Q_NH2    =   6.0309955584e-08
Q_v      =   9.7325697293e-01
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    :    1.2468579318817761e+04     1.2468579318817761e+04     4.8480732344381428e-19     1.0000000000000000e+00    (1):H2+2#<->2H#         1.456    0.667    4.433   1.76e+02   1.74e+07   1.01e-05 
2    :    1.6232971368258974e-19     7.2727253465167341e-22     1.6160244114793808e-19     4.4802181815815955e-03    (2):N2+2#<->2N#         4.448    3.304    4.433   6.85e-21   3.80e+04   1.80e-25 
3    :    2.9503306107516923e-12     2.9503302875468102e-12     3.2320488229587616e-19     9.9999989045130022e-01    (3):N#+H#<->NH#+#       1.368   -0.315    4.433   7.98e+02   3.49e+00   2.28e+02 
4    :    6.8389743116936529e-11     6.8389742793731641e-11     3.2320488229587616e-19     9.9999999527407379e-01    (4):NH#+H#<->NH2#+#     1.292   -0.855    4.433   2.94e+03   1.17e-03   2.53e+06 
5    :    3.5967266005198101e-08     3.5967266004874899e-08     3.2320488229587616e-19     9.9999999999101397e-01    (5):NH2#+H#<->NH3+2#    1.576   -1.171    4.433   2.23e+01   3.80e-08   5.87e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.8480732344381428e-19	   -1.6160244114793808e-19	    3.2320488229587616e-19	
Eapp : 	                     4.433	                     4.433	                     4.433	

Elapsed time: 00:00:02.527. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-5.15e-25	-5.15e-25	-5.15e-25	-5.15e-25	-5.15e-25	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.052. 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-10	9.86e-10	9.86e-10	9.86e-10	9.86e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
4.25e-11	4.25e-11	4.25e-11	4.25e-11	4.25e-11	
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
8.09e-14	8.09e-14	8.09e-14	8.09e-14	8.09e-14	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.15e-25	-5.15e-25	-5.15e-25		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   9.86e-10	 9.86e-10	 9.86e-10		(3):N#+H#<->NH#+#   
   4.25e-11	 4.25e-11	 4.25e-11		(4):NH#+H#<->NH2#+# 
   8.09e-14	 8.09e-14	 8.09e-14		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.35e-02	-5.35e-02	-5.35e-02	-5.35e-02	-5.35e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.77e-13	-2.77e-13	-2.77e-13	-2.77e-13	-2.77e-13	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.74e-12	-1.74e-12	-1.74e-12	-1.74e-12	-1.74e-12	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.21e-07	-1.21e-07	-1.21e-07	-1.21e-07	-1.21e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		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
  -1.95	  -1.95	  -1.95	  -1.95	  -1.95		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.35e-02	-5.35e-02	-5.35e-02		Q_H  
  -2.77e-13	-2.77e-13	-2.77e-13		Q_N  
  -1.74e-12	-1.74e-12	-1.74e-12		Q_NH 
  -1.21e-07	-1.21e-07	-1.21e-07		Q_NH2
  -1.95e+00	-1.95e+00	-1.95e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H
  -1.95	  -1.95	  -1.95		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.32e-02	1.32e-02	1.32e-02	1.32e-02	1.32e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.059. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.32e-02	 1.32e-02	 1.32e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e+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    :    32/  401; Percent :   7.98%; Used Time :      00:01:22; Left Time :      00:16:11

D:\CATKINAS\Examples/result_curve/par1/data291.mat

Run the sample 292 now @ E1/eV: 0.91 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.380    0.787   -0.407    1.458    0.787    0.670    1.71e+02   1.79e+07   9.56e-06    TST     TST
(2):N2+2#<->2N#         2.960    1.140    1.820    4.464    1.140    3.324    5.24e-21   4.10e+04   1.28e-25    TST     TST
(3):N#+H#<->NH#+#       1.368    1.684   -0.317    1.368    1.684   -0.317    8.03e+02   3.42e+00   2.34e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.290    2.150   -0.860    1.290    2.150   -0.860    3.04e+03   1.11e-03   2.73e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.573    1.176    0.397    1.573    2.752   -1.179    2.33e+01   3.43e-08   6.80e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.216. Time's up, return with the residue |dy/dt| ~= 10^-0201, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.539
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
Q_H      =   2.6077950611e-02
Q_N      =   1.1648519992e-13
Q_NH     =   7.3136778648e-13
Q_NH2    =   5.3489191752e-08
Q_v      =   9.7392199590e-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    :    1.2141682576664287e+04     1.2141682576664287e+04     3.7097239787131422e-19     1.0000000000000000e+00    (1):H2+2#<->2H#         1.458    0.670    4.449   1.71e+02   1.79e+07   9.56e-06 
2    :    1.2421397164165506e-19     5.5650568455034005e-22     1.2365746595710472e-19     4.4802181042548376e-03    (2):N2+2#<->2N#         4.464    3.324    4.449   5.24e-21   4.10e+04   1.28e-25 
3    :    2.4393075015678164e-12     2.4393072542528846e-12     2.4731493191420945e-19     9.9999989861264649e-01    (3):N#+H#<->NH#+#       1.368   -0.317    4.449   8.03e+02   3.42e+00   2.34e+02 
4    :    5.8070638587960121e-11     5.8070638340645190e-11     2.4731493191420945e-19     9.9999999574113629e-01    (4):NH#+H#<->NH2#+#     1.290   -0.860    4.449   3.04e+03   1.11e-03   2.73e+06 
5    :    3.2552216990455380e-08     3.2552216990208066e-08     2.4731493191420945e-19     9.9999999999240252e-01    (5):NH2#+H#<->NH3+2#    1.573   -1.179    4.449   2.33e+01   3.43e-08   6.80e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.7097239787131422e-19	   -1.2365746595710472e-19	    2.4731493191420945e-19	
Eapp : 	                     4.449	                     4.449	                     4.449	

Elapsed time: 00:00:04.974. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-3.84e-25	-3.84e-25	-3.84e-25	-3.84e-25	-3.84e-25	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.049. 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-10	9.13e-10	9.13e-10	9.13e-10	9.13e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-11	3.83e-11	3.83e-11	3.83e-11	3.83e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
6.84e-14	6.84e-14	6.84e-14	6.84e-14	6.84e-14	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.84e-25	-3.84e-25	-3.84e-25		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   9.13e-10	 9.13e-10	 9.13e-10		(3):N#+H#<->NH#+#   
   3.83e-11	 3.83e-11	 3.83e-11		(4):NH#+H#<->NH2#+# 
   6.84e-14	 6.84e-14	 6.84e-14		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.22e-02	-5.22e-02	-5.22e-02	-5.22e-02	-5.22e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.33e-13	-2.33e-13	-2.33e-13	-2.33e-13	-2.33e-13	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.46e-12	-1.46e-12	-1.46e-12	-1.46e-12	-1.46e-12	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-07	-1.07e-07	-1.07e-07	-1.07e-07	-1.07e-07	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		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
  -1.95	  -1.95	  -1.95	  -1.95	  -1.95		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.22e-02	-5.22e-02	-5.22e-02		Q_H  
  -2.33e-13	-2.33e-13	-2.33e-13		Q_N  
  -1.46e-12	-1.46e-12	-1.46e-12		Q_NH 
  -1.07e-07	-1.07e-07	-1.07e-07		Q_NH2
  -1.95e+00	-1.95e+00	-1.95e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H
  -1.95	  -1.95	  -1.95		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.26e-02	1.26e-02	1.26e-02	1.26e-02	1.26e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.26e-02	 1.26e-02	 1.26e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e+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    :   227/  401; Percent :  56.60%; Used Time :      00:06:22; Left Time :      00:04:58

D:\CATKINAS\Examples/result_curve/par1/data292.mat

Run the sample 293 now @ E1/eV: 0.92 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.382    0.786   -0.404    1.459    0.786    0.673    1.66e+02   1.83e+07   9.08e-06    TST     TST
(2):N2+2#<->2N#         2.975    1.135    1.840    4.479    1.135    3.344    4.00e-21   4.42e+04   9.05e-26    TST     TST
(3):N#+H#<->NH#+#       1.367    1.685   -0.318    1.367    1.685   -0.318    8.08e+02   3.36e+00   2.41e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.288    2.152   -0.864    1.288    2.152   -0.864    3.15e+03   1.07e-03   2.95e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.570    1.182    0.388    1.570    2.758   -1.188    2.44e+01   3.10e-08   7.87e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.212. Time's up, return with the residue |dy/dt| ~= 10^-0200, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.516
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
Q_H      =   2.5429039299e-02
Q_N      =   9.8101317585e-14
Q_NH     =   6.1594214614e-13
Q_NH2    =   4.7439017181e-08
Q_v      =   9.7457091326e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1822954498896230e+04     1.1822954498896230e+04     2.8385677468405328e-19     1.0000000000000000e+00    (1):H2+2#<->2H#         1.459    0.673    4.465   1.66e+02   1.83e+07   9.08e-06 
2    :    9.5044746079994126e-20     4.2582118530969997e-22     9.4618924894684428e-20     4.4802180327917209e-03    (2):N2+2#<->2N#         4.479    3.344    4.465   4.00e-21   4.42e+04   9.05e-26 
3    :    2.0167295356660244e-12     2.0167293464281748e-12     1.8923784978936886e-19     9.9999990616597489e-01    (3):N#+H#<->NH#+#       1.367   -0.318    4.465   8.08e+02   3.36e+00   2.41e+02 
4    :    4.9306874304232299e-11     4.9306874114994449e-11     1.8923784978936886e-19     9.9999999616203927e-01    (4):NH#+H#<->NH2#+#     1.288   -0.864    4.465   3.15e+03   1.07e-03   2.95e+06 
5    :    2.9460421609385716e-08     2.9460421609196481e-08     1.8923784978936886e-19     9.9999999999357658e-01    (5):NH2#+H#<->NH3+2#    1.570   -1.188    4.465   2.44e+01   3.10e-08   7.87e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.8385677468405328e-19	   -9.4618924894684428e-20	    1.8923784978936886e-19	
Eapp : 	                     4.465	                     4.465	                     4.465	

Elapsed time: 00:00:04.959. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.86e-25	-2.86e-25	-2.86e-25	-2.86e-25	-2.86e-25	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.046. 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-10	8.45e-10	8.45e-10	8.45e-10	8.45e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.45e-11	3.45e-11	3.45e-11	3.45e-11	3.45e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-14	5.78e-14	5.78e-14	5.78e-14	5.78e-14	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.86e-25	-2.86e-25	-2.86e-25		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   8.45e-10	 8.45e-10	 8.45e-10		(3):N#+H#<->NH#+#   
   3.45e-11	 3.45e-11	 3.45e-11		(4):NH#+H#<->NH2#+# 
   5.78e-14	 5.78e-14	 5.78e-14		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.09e-02	-5.09e-02	-5.09e-02	-5.09e-02	-5.09e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.96e-13	-1.96e-13	-1.96e-13	-1.96e-13	-1.96e-13	
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
-1.23e-12	-1.23e-12	-1.23e-12	-1.23e-12	-1.23e-12	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-9.49e-08	-9.49e-08	-9.49e-08	-9.49e-08	-9.49e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		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
  -1.95	  -1.95	  -1.95	  -1.95	  -1.95		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.09e-02	-5.09e-02	-5.09e-02		Q_H  
  -1.96e-13	-1.96e-13	-1.96e-13		Q_N  
  -1.23e-12	-1.23e-12	-1.23e-12		Q_NH 
  -9.49e-08	-9.49e-08	-9.49e-08		Q_NH2
  -1.95e+00	-1.95e+00	-1.95e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H
  -1.95	  -1.95	  -1.95		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
1.19e-02	1.19e-02	1.19e-02	1.19e-02	1.19e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.19e-02	 1.19e-02	 1.19e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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    :   359/  401; Percent :  89.52%; Used Time :      00:09:45; Left Time :      00:01:09

D:\CATKINAS\Examples/result_curve/par1/data293.mat

Run the sample 294 now @ E1/eV: 0.93 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.383    0.784   -0.401    1.461    0.784    0.676    1.61e+02   1.87e+07   8.62e-06    TST     TST
(2):N2+2#<->2N#         2.991    1.131    1.860    4.495    1.131    3.364    3.06e-21   4.77e+04   6.41e-26    TST     TST
(3):N#+H#<->NH#+#       1.367    1.686   -0.320    1.367    1.686   -0.320    8.14e+02   3.30e+00   2.47e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.287    2.155   -0.869    1.287    2.155   -0.869    3.25e+03   1.02e-03   3.19e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.568    1.188    0.380    1.568    2.764   -1.196    2.56e+01   2.80e-08   9.12e+08    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.202. Time's up, return with the residue |dy/dt| ~= 10^-0203, |dlog(y)/dt| ~= 10^16753. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.532
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
Q_H      =   2.4795864067e-02
Q_N      =   8.2617439472e-14
Q_NH     =   5.1872456543e-13
Q_NH2    =   4.2072481651e-08
Q_v      =   9.7520409386e-01
Elapsed time: 00:00:00.077. 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    :    1.1512211513128514e+04     1.1512211513128514e+04     2.1719135214774378e-19     1.0000000000000000e+00    (1):H2+2#<->2H#         1.461    0.676    4.481   1.61e+02   1.87e+07   8.62e-06 
2    :    7.2722931968983088e-20     3.2581458640182611e-22     7.2397117382581255e-20     4.4802179667451890e-03    (2):N2+2#<->2N#         4.495    3.364    4.481   3.06e-21   4.77e+04   6.41e-26 
3    :    1.6673023605580004e-12     1.6673022157637655e-12     1.4479423476516251e-19     9.9999991315658265e-01    (3):N#+H#<->NH#+#       1.367   -0.320    4.481   8.14e+02   3.30e+00   2.47e+02 
4    :    4.1864310366041339e-11     4.1864310221247102e-11     1.4479423476516251e-19     9.9999999654134430e-01    (4):NH#+H#<->NH2#+#     1.287   -0.869    4.481   3.25e+03   1.02e-03   3.19e+06 
5    :    2.6661399493118353e-08     2.6661399492973560e-08     1.4479423476516251e-19     9.9999999999456912e-01    (5):NH2#+H#<->NH3+2#    1.568   -1.196    4.481   2.56e+01   2.80e-08   9.12e+08 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.1719135214774378e-19	   -7.2397117382581255e-20	    1.4479423476516251e-19	
Eapp : 	                     4.481	                     4.481	                     4.481	

Elapsed time: 00:00:04.994. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.13e-25	-2.13e-25	-2.13e-25	-2.13e-25	-2.13e-25	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.055. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.82e-10	7.82e-10	7.82e-10	7.82e-10	7.82e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.11e-11	3.11e-11	3.11e-11	3.11e-11	3.11e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.89e-14	4.89e-14	4.89e-14	4.89e-14	4.89e-14	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.13e-25	-2.13e-25	-2.13e-25		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   7.82e-10	 7.82e-10	 7.82e-10		(3):N#+H#<->NH#+#   
   3.11e-11	 3.11e-11	 3.11e-11		(4):NH#+H#<->NH2#+# 
   4.89e-14	 4.89e-14	 4.89e-14		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.96e-02	-4.96e-02	-4.96e-02	-4.96e-02	-4.96e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.65e-13	-1.65e-13	-1.65e-13	-1.65e-13	-1.65e-13	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.04e-12	-1.04e-12	-1.04e-12	-1.04e-12	-1.04e-12	
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
-8.41e-08	-8.41e-08	-8.41e-08	-8.41e-08	-8.41e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		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
  -1.95	  -1.95	  -1.95	  -1.95	  -1.95		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.96e-02	-4.96e-02	-4.96e-02		Q_H  
  -1.65e-13	-1.65e-13	-1.65e-13		Q_N  
  -1.04e-12	-1.04e-12	-1.04e-12		Q_NH 
  -8.41e-08	-8.41e-08	-8.41e-08		Q_NH2
  -1.95e+00	-1.95e+00	-1.95e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H
  -1.95	  -1.95	  -1.95		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.13e-02	1.13e-02	1.13e-02	1.13e-02	1.13e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.13e-02	 1.13e-02	 1.13e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.064. 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    :   134/  401; Percent :  33.41%; Used Time :      00:04:00; Left Time :      00:08:09

D:\CATKINAS\Examples/result_curve/par1/data294.mat

Run the sample 295 now @ E1/eV: 0.94 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.385    0.783   -0.398    1.462    0.783    0.679    1.57e+02   1.92e+07   8.19e-06    TST     TST
(2):N2+2#<->2N#         3.006    1.126    1.880    4.511    1.126    3.384    2.34e-21   5.15e+04   4.54e-26    TST     TST
(3):N#+H#<->NH#+#       1.367    1.688   -0.321    1.367    1.688   -0.321    8.19e+02   3.23e+00   2.53e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.285    2.158   -0.873    1.285    2.158   -0.873    3.37e+03   9.76e-04   3.45e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.565    1.194    0.371    1.565    2.770   -1.205    2.67e+01   2.53e-08   1.06e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.153. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.510

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.0000e+00, norm(slop): 2.6405e+00; Elapsed time: 00:00:00.714;
  try time: 02, ydiff: 1.9851e+00, norm(slop): 2.5189e+00; Elapsed time: 00:00:00.307;
  try time: 03, ydiff: 1.9833e+00, norm(slop): 2.4418e+00; Elapsed time: 00:00:00.352;
  try time: 04, ydiff: 1.7415e+00, norm(slop): 2.5456e+00; Elapsed time: 00:00:00.484;
  try time: 05, ydiff: 1.7262e+00, norm(slop): 3.3778e+00; Elapsed time: 00:00:00.351;
  try time: 06, ydiff: 1.7216e+00, norm(slop): 1.5753e+00; Elapsed time: 00:00:00.549;
  try time: 07, ydiff: 9.1736e-01, norm(slop): 1.6762e-02; Elapsed time: 00:00:00.477;
  try time: 08, ydiff: 3.1402e-16, norm(slop): 1.3906e-16; Elapsed time: 00:00:00.215;
Elapsed time: 00:00:00.082. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.4178063553e-02
Q_N      =   6.9576342646e-14
Q_NH     =   4.3684430996e-13
Q_NH2    =   3.7312431445e-08
Q_v      =   9.7582189913e-01
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    :    1.1209273105527929e+04     1.1209273105527929e+04     1.6617731689137652e-19     1.0000000000000000e+00    (1):H2+2#<->2H#         1.462    0.679    4.497   1.57e+02   1.92e+07   8.19e-06 
2    :    5.5641726021015721e-20     2.4928705722354788e-22     5.5392438963792179e-20     4.4802179057025094e-03    (2):N2+2#<->2N#         4.511    3.384    4.497   2.34e-21   5.15e+04   4.54e-26 
3    :    1.3783738327609142e-12     1.3783737219760361e-12     1.1078487792758436e-19     9.9999991962639212e-01    (3):N#+H#<->NH#+#       1.367   -0.321    4.497   8.19e+02   3.23e+00   2.53e+02 
4    :    3.5544004792863809e-11     3.5544004682078928e-11     1.1078487792758436e-19     9.9999999688316277e-01    (4):NH#+H#<->NH2#+#     1.285   -0.873    4.497   3.37e+03   9.76e-04   3.45e+06 
5    :    2.4127530606986052e-08     2.4127530606875266e-08     1.1078487792758436e-19     9.9999999999540834e-01    (5):NH2#+H#<->NH3+2#    1.565   -1.205    4.497   2.67e+01   2.53e-08   1.06e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6617731689137652e-19	   -5.5392438963792179e-20	    1.1078487792758436e-19	
Eapp : 	                     4.497	                     4.497	                     4.497	

Elapsed time: 00:00:08.311. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.58e-25	-1.58e-25	-1.58e-25	-1.58e-25	-1.58e-25	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.23e-10	7.23e-10	7.23e-10	7.23e-10	7.23e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-11	2.81e-11	2.81e-11	2.81e-11	2.81e-11	
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
4.13e-14	4.13e-14	4.13e-14	4.13e-14	4.13e-14	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.58e-25	-1.58e-25	-1.58e-25		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   7.23e-10	 7.23e-10	 7.23e-10		(3):N#+H#<->NH#+#   
   2.81e-11	 2.81e-11	 2.81e-11		(4):NH#+H#<->NH2#+# 
   4.13e-14	 4.13e-14	 4.13e-14		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.84e-02	-4.84e-02	-4.84e-02	-4.84e-02	-4.84e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.39e-13	-1.39e-13	-1.39e-13	-1.39e-13	-1.39e-13	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-8.74e-13	-8.74e-13	-8.74e-13	-8.74e-13	-8.74e-13	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-08	-7.46e-08	-7.46e-08	-7.46e-08	-7.46e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		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
  -1.95	  -1.95	  -1.95	  -1.95	  -1.95		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.84e-02	-4.84e-02	-4.84e-02		Q_H  
  -1.39e-13	-1.39e-13	-1.39e-13		Q_N  
  -8.74e-13	-8.74e-13	-8.74e-13		Q_NH 
  -7.46e-08	-7.46e-08	-7.46e-08		Q_NH2
  -1.95e+00	-1.95e+00	-1.95e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H
  -1.95	  -1.95	  -1.95		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
1.07e-02	1.07e-02	1.07e-02	1.07e-02	1.07e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.07e-02	 1.07e-02	 1.07e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.050. 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    :     5/  401; Percent :   1.24%; Used Time :      00:00:43; Left Time :      00:58:33

D:\CATKINAS\Examples/result_curve/par1/data295.mat

Run the sample 296 now @ E1/eV: 0.95 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.387    0.782   -0.395    1.464    0.782    0.682    1.53e+02   1.96e+07   7.77e-06    TST     TST
(2):N2+2#<->2N#         3.022    1.122    1.900    4.526    1.122    3.404    1.79e-21   5.56e+04   3.21e-26    TST     TST
(3):N#+H#<->NH#+#       1.366    1.689   -0.323    1.366    1.689   -0.323    8.25e+02   3.17e+00   2.60e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.283    2.160   -0.877    1.283    2.160   -0.877    3.48e+03   9.34e-04   3.73e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.562    1.200    0.362    1.562    2.776   -1.213    2.80e+01   2.29e-08   1.22e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.443. Time's up, return with the residue |dy/dt| ~= 10^-0190, |dlog(y)/dt| ~= 10^14597. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.841
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
Q_H      =   2.3575283697e-02
Q_N      =   5.8592847696e-14
Q_NH     =   3.6788298005e-13
Q_NH2    =   3.3090407561e-08
Q_v      =   9.7642468321e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0913961828750902e+04     1.0913961828750902e+04     1.2714147506340297e-19     1.0000000000000000e+00    (1):H2+2#<->2H#         1.464    0.682    4.513   1.53e+02   1.96e+07   7.77e-06 
2    :    4.2571220027634538e-20     1.9072833983354572e-22     4.2380491687800993e-20     4.4802178492826137e-03    (2):N2+2#<->2N#         4.526    3.404    4.513   1.79e-21   5.56e+04   3.21e-26 
3    :    1.1394780520736556e-12     1.1394779673126721e-12     8.4760983375601985e-20     9.9999992561420270e-01    (3):N#+H#<->NH#+#       1.366   -0.323    4.513   8.25e+02   3.17e+00   2.60e+02 
4    :    3.0176930721857777e-11     3.0176930637096793e-11     8.4760983375601985e-20     9.9999999719119936e-01    (4):NH#+H#<->NH2#+#     1.283   -0.877    4.513   3.48e+03   9.34e-04   3.73e+06 
5    :    2.1833788433369913e-08     2.1833788433285150e-08     8.4760983375601985e-20     9.9999999999611788e-01    (5):NH2#+H#<->NH3+2#    1.562   -1.213    4.513   2.80e+01   2.29e-08   1.22e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2714147506340297e-19	   -4.2380491687800993e-20	    8.4760983375601985e-20	
Eapp : 	                     4.513	                     4.513	                     4.513	

Elapsed time: 00:00:05.364. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.050. 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-25	-1.17e-25	-1.17e-25	-1.17e-25	-1.17e-25	
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: 00:00:00.052. 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-10	6.70e-10	6.70e-10	6.70e-10	6.70e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
2.53e-11	2.53e-11	2.53e-11	2.53e-11	2.53e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.49e-14	3.49e-14	3.49e-14	3.49e-14	3.49e-14	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.17e-25	-1.17e-25	-1.17e-25		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.70e-10	 6.70e-10	 6.70e-10		(3):N#+H#<->NH#+#   
   2.53e-11	 2.53e-11	 2.53e-11		(4):NH#+H#<->NH2#+# 
   3.49e-14	 3.49e-14	 3.49e-14		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.72e-02	-4.72e-02	-4.72e-02	-4.72e-02	-4.72e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.17e-13	-1.17e-13	-1.17e-13	-1.17e-13	-1.17e-13	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-7.36e-13	-7.36e-13	-7.36e-13	-7.36e-13	-7.36e-13	
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
-6.62e-08	-6.62e-08	-6.62e-08	-6.62e-08	-6.62e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	-1.95e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		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
  -1.95	  -1.95	  -1.95	  -1.95	  -1.95		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.72e-02	-4.72e-02	-4.72e-02		Q_H  
  -1.17e-13	-1.17e-13	-1.17e-13		Q_N  
  -7.36e-13	-7.36e-13	-7.36e-13		Q_NH 
  -6.62e-08	-6.62e-08	-6.62e-08		Q_NH2
  -1.95e+00	-1.95e+00	-1.95e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H
  -1.95	  -1.95	  -1.95		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.01e-02	1.01e-02	1.01e-02	1.01e-02	1.01e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.01e-02	 1.01e-02	 1.01e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
   0.01	   0.01	   0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.55e+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    :   176/  401; Percent :  43.89%; Used Time :      00:05:04; Left Time :      00:06:36

D:\CATKINAS\Examples/result_curve/par1/data296.mat

Run the sample 297 now @ E1/eV: 0.96 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.388    0.780   -0.392    1.466    0.780    0.685    1.48e+02   2.01e+07   7.38e-06    TST     TST
(2):N2+2#<->2N#         3.038    1.118    1.920    4.542    1.118    3.424    1.36e-21   5.99e+04   2.28e-26    TST     TST
(3):N#+H#<->NH#+#       1.366    1.690   -0.324    1.366    1.690   -0.324    8.30e+02   3.11e+00   2.67e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.281    2.163   -0.882    1.281    2.163   -0.882    3.60e+03   8.94e-04   4.03e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.560    1.206    0.354    1.560    2.782   -1.222    2.93e+01   2.07e-08   1.42e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.172. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.529
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
Q_H      =   2.2987177643e-02
Q_N      =   4.9342474765e-14
Q_NH     =   3.0980328613e-13
Q_NH2    =   2.9345667573e-08
Q_v      =   9.7701279301e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0626103305716748e+04     1.0626103305716748e+04     9.7272341939121475e-20     1.0000000000000000e+00    (1):H2+2#<->2H#         1.466    0.685    4.529   1.48e+02   2.01e+07   7.38e-06 
2    :    3.2570034829403110e-20     1.4592084969595458e-22     3.2424113979707156e-20     4.4802177971336472e-03    (2):N2+2#<->2N#         4.542    3.424    4.529   1.36e-21   5.99e+04   2.28e-26 
3    :    9.4195798637757711e-13     9.4195792152934904e-13     6.4848227959414313e-20     9.9999993115592323e-01    (3):N#+H#<->NH#+#       1.366   -0.324    4.529   8.30e+02   3.11e+00   2.67e+02 
4    :    2.5619485048529557e-11     2.5619484983681330e-11     6.4848227959414313e-20     9.9999999746879265e-01    (4):NH#+H#<->NH2#+#     1.281   -0.882    4.529   3.60e+03   8.94e-04   4.03e+06 
5    :    1.9757497857480605e-08     1.9757497857415757e-08     6.4848227959414313e-20     9.9999999999671774e-01    (5):NH2#+H#<->NH3+2#    1.560   -1.222    4.529   2.93e+01   2.07e-08   1.42e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.7272341939121475e-20	   -3.2424113979707156e-20	    6.4848227959414313e-20	
Eapp : 	                     4.529	                     4.529	                     4.529	

Elapsed time: 00:00:05.000. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-8.68e-26	-8.68e-26	-8.68e-26	-8.68e-26	-8.68e-26	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.052. 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-10	6.20e-10	6.20e-10	6.20e-10	6.20e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
2.28e-11	2.28e-11	2.28e-11	2.28e-11	2.28e-11	
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
2.95e-14	2.95e-14	2.95e-14	2.95e-14	2.95e-14	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.68e-26	-8.68e-26	-8.68e-26		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.20e-10	 6.20e-10	 6.20e-10		(3):N#+H#<->NH#+#   
   2.28e-11	 2.28e-11	 2.28e-11		(4):NH#+H#<->NH2#+# 
   2.95e-14	 2.95e-14	 2.95e-14		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.60e-02	-4.60e-02	-4.60e-02	-4.60e-02	-4.60e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-9.87e-14	-9.87e-14	-9.87e-14	-9.87e-14	-9.87e-14	
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
-6.20e-13	-6.20e-13	-6.20e-13	-6.20e-13	-6.20e-13	
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
-5.87e-08	-5.87e-08	-5.87e-08	-5.87e-08	-5.87e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.05	  -0.05	  -0.05	  -0.05	  -0.05		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
  -1.95	  -1.95	  -1.95	  -1.95	  -1.95		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.60e-02	-4.60e-02	-4.60e-02		Q_H  
  -9.87e-14	-9.87e-14	-9.87e-14		Q_N  
  -6.20e-13	-6.20e-13	-6.20e-13		Q_NH 
  -5.87e-08	-5.87e-08	-5.87e-08		Q_NH2
  -1.95e+00	-1.95e+00	-1.95e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.05	  -0.05	  -0.05		Q_H
  -1.95	  -1.95	  -1.95		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
9.49e-03	9.49e-03	9.49e-03	9.49e-03	9.49e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.49e-03	 9.49e-03	 9.49e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   140/  401; Percent :  34.91%; Used Time :      00:04:08; Left Time :      00:07:52

D:\CATKINAS\Examples/result_curve/par1/data297.mat

Run the sample 298 now @ E1/eV: 0.97 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.390    0.779   -0.389    1.467    0.779    0.688    1.44e+02   2.06e+07   7.01e-06    TST     TST
(2):N2+2#<->2N#         3.053    1.113    1.940    4.557    1.113    3.444    1.04e-21   6.47e+04   1.61e-26    TST     TST
(3):N#+H#<->NH#+#       1.365    1.691   -0.326    1.365    1.691   -0.326    8.36e+02   3.05e+00   2.74e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.279    2.165   -0.886    1.279    2.165   -0.886    3.72e+03   8.55e-04   4.35e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.557    1.212    0.345    1.557    2.788   -1.230    3.07e+01   1.87e-08   1.64e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.091. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^15383. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.454

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.0000e+00, norm(slop): 2.6405e+00; Elapsed time: 00:00:00.764;
  try time: 02, ydiff: 1.9851e+00, norm(slop): 2.5190e+00; Elapsed time: 00:00:00.325;
  try time: 03, ydiff: 1.9833e+00, norm(slop): 2.4438e+00; Elapsed time: 00:00:00.350;
  try time: 04, ydiff: 1.7424e+00, norm(slop): 2.6005e+00; Elapsed time: 00:00:00.468;
  try time: 05, ydiff: 1.7262e+00, norm(slop): 3.3775e+00; Elapsed time: 00:00:00.375;
  try time: 06, ydiff: 1.7213e+00, norm(slop): 1.5646e+00; Elapsed time: 00:00:00.569;
  try time: 07, ydiff: 8.8223e-01, norm(slop): 1.5054e-02; Elapsed time: 00:00:00.506;
  try time: 08, ydiff: 6.6613e-16, norm(slop): 1.2352e-16; Elapsed time: 00:00:00.226;
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
Q_H      =   2.2413405637e-02
Q_N      =   4.1551884421e-14
Q_NH     =   2.6088903051e-13
Q_NH2    =   2.6024317302e-08
Q_v      =   9.7758656834e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0345526229477153e+04     1.0345526229477153e+04     7.4418077726246304e-20     1.0000000000000000e+00    (1):H2+2#<->2H#         1.467    0.688    4.545   1.44e+02   2.06e+07   7.01e-06 
2    :    2.4917662462374563e-20     1.1163655362579510e-22     2.4806025908748770e-20     4.4802177489307125e-03    (2):N2+2#<->2N#         4.557    3.444    4.545   1.04e-21   6.47e+04   1.61e-26 
3    :    7.7865315943428571e-13     7.7865310982223390e-13     4.9612051817497540e-20     9.9999993628478712e-01    (3):N#+H#<->NH#+#       1.365   -0.326    4.545   8.36e+02   3.05e+00   2.74e+02 
4    :    2.1749670186545429e-11     2.1749670136933378e-11     4.9612051817497540e-20     9.9999999771895154e-01    (4):NH#+H#<->NH2#+#     1.279   -0.886    4.545   3.72e+03   8.55e-04   4.35e+06 
5    :    1.7878115490564194e-08     1.7878115490514583e-08     4.9612051817497540e-20     9.9999999999722500e-01    (5):NH2#+H#<->NH3+2#    1.557   -1.230    4.545   3.07e+01   1.87e-08   1.64e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.4418077726246304e-20	   -2.4806025908748770e-20	    4.9612051817497540e-20	
Eapp : 	                     4.545	                     4.545	                     4.545	

Elapsed time: 00:00:08.410. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.050. 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-26	-6.41e-26	-6.41e-26	-6.41e-26	-6.41e-26	
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: 00:00:00.054. 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-10	5.73e-10	5.73e-10	5.73e-10	5.73e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.05e-11	2.05e-11	2.05e-11	2.05e-11	2.05e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.50e-14	2.50e-14	2.50e-14	2.50e-14	2.50e-14	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.41e-26	-6.41e-26	-6.41e-26		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.73e-10	 5.73e-10	 5.73e-10		(3):N#+H#<->NH#+#   
   2.05e-11	 2.05e-11	 2.05e-11		(4):NH#+H#<->NH2#+# 
   2.50e-14	 2.50e-14	 2.50e-14		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.48e-02	-4.48e-02	-4.48e-02	-4.48e-02	-4.48e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-8.31e-14	-8.31e-14	-8.31e-14	-8.31e-14	-8.31e-14	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-5.22e-13	-5.22e-13	-5.22e-13	-5.22e-13	-5.22e-13	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-5.20e-08	-5.20e-08	-5.20e-08	-5.20e-08	-5.20e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		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
  -1.96	  -1.96	  -1.96	  -1.96	  -1.96		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.48e-02	-4.48e-02	-4.48e-02		Q_H  
  -8.31e-14	-8.31e-14	-8.31e-14		Q_N  
  -5.22e-13	-5.22e-13	-5.22e-13		Q_NH 
  -5.20e-08	-5.20e-08	-5.20e-08		Q_NH2
  -1.96e+00	-1.96e+00	-1.96e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -1.96	  -1.96	  -1.96		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
8.91e-03	8.91e-03	8.91e-03	8.91e-03	8.91e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.91e-03	 8.91e-03	 8.91e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.55e+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    :     6/  401; Percent :   1.49%; Used Time :      00:00:43; Left Time :      00:48:45

D:\CATKINAS\Examples/result_curve/par1/data298.mat

Run the sample 299 now @ E1/eV: 0.98 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.392    0.778   -0.386    1.469    0.778    0.691    1.40e+02   2.11e+07   6.66e-06    TST     TST
(2):N2+2#<->2N#         3.069    1.109    1.960    4.573    1.109    3.464    7.97e-22   6.98e+04   1.14e-26    TST     TST
(3):N#+H#<->NH#+#       1.365    1.692   -0.327    1.365    1.692   -0.327    8.42e+02   3.00e+00   2.81e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.277    2.168   -0.891    1.277    2.168   -0.891    3.85e+03   8.18e-04   4.70e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.554    1.217    0.337    1.554    2.793   -1.239    3.21e+01   1.69e-08   1.90e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.111. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^16092. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.463

Try Reversibility Newton Iteration Method at state from ODE15S solver (yInit) now ...
  try time: 01, ydiff: 2.0000e+00, norm(slop): 2.6405e+00; Elapsed time: 00:00:00.753;
  try time: 02, ydiff: 1.9851e+00, norm(slop): 2.5190e+00; Elapsed time: 00:00:00.296;
  try time: 03, ydiff: 1.9833e+00, norm(slop): 2.4445e+00; Elapsed time: 00:00:00.329;
  try time: 04, ydiff: 1.7427e+00, norm(slop): 2.6204e+00; Elapsed time: 00:00:00.474;
  try time: 05, ydiff: 1.7262e+00, norm(slop): 3.3772e+00; Elapsed time: 00:00:00.368;
  try time: 06, ydiff: 1.7213e+00, norm(slop): 1.5610e+00; Elapsed time: 00:00:00.570;
  try time: 07, ydiff: 8.7039e-01, norm(slop): 1.4518e-02; Elapsed time: 00:00:00.498;
  try time: 08, ydiff: 3.3307e-16, norm(slop): 1.4928e-16; Elapsed time: 00:00:00.233;
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
Q_H      =   2.1853634928e-02
Q_N      =   3.4990822787e-14
Q_NH     =   2.1969453382e-13
Q_NH2    =   2.3078540008e-08
Q_v      =   9.7814634199e-01
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    :    1.0072062359431709e+04     1.0072062359431709e+04     5.6931783703093502e-20     1.0000000000000000e+00    (1):H2+2#<->2H#         1.469    0.691    4.561   1.40e+02   2.11e+07   6.66e-06 
2    :    1.9062666128646632e-20     8.5404894282129107e-23     1.8977261234364504e-20     4.4802177043737840e-03    (2):N2+2#<->2N#         4.573    3.464    4.561   7.97e-22   6.98e+04   1.14e-26 
3    :    6.4364119906557607e-13     6.4364116111105363e-13     3.7954522468729008e-20     9.9999994103155221e-01    (3):N#+H#<->NH#+#       1.365   -0.327    4.561   8.42e+02   3.00e+00   2.81e+02 
4    :    1.8463848271259928e-11     1.8463848233305405e-11     3.7954522468729008e-20     9.9999999794438721e-01    (4):NH#+H#<->NH2#+#     1.277   -0.891    4.561   3.85e+03   8.18e-04   4.70e+06 
5    :    1.6177030370300755e-08     1.6177030370262800e-08     3.7954522468729008e-20     9.9999999999765377e-01    (5):NH2#+H#<->NH3+2#    1.554   -1.239    4.561   3.21e+01   1.69e-08   1.90e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.6931783703093502e-20	   -1.8977261234364504e-20	    3.7954522468729008e-20	
Eapp : 	                     4.561	                     4.561	                     4.561	

Elapsed time: 00:00:08.334. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.048. 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-26	-4.72e-26	-4.72e-26	-4.72e-26	-4.72e-26	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.056. 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-10	5.31e-10	5.31e-10	5.31e-10	5.31e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-11	1.85e-11	1.85e-11	1.85e-11	1.85e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.11e-14	2.11e-14	2.11e-14	2.11e-14	2.11e-14	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.72e-26	-4.72e-26	-4.72e-26		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.31e-10	 5.31e-10	 5.31e-10		(3):N#+H#<->NH#+#   
   1.85e-11	 1.85e-11	 1.85e-11		(4):NH#+H#<->NH2#+# 
   2.11e-14	 2.11e-14	 2.11e-14		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.37e-02	-4.37e-02	-4.37e-02	-4.37e-02	-4.37e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-7.00e-14	-7.00e-14	-7.00e-14	-7.00e-14	-7.00e-14	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.39e-13	-4.39e-13	-4.39e-13	-4.39e-13	-4.39e-13	
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
-4.62e-08	-4.62e-08	-4.62e-08	-4.62e-08	-4.62e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		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
  -1.96	  -1.96	  -1.96	  -1.96	  -1.96		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.37e-02	-4.37e-02	-4.37e-02		Q_H  
  -7.00e-14	-7.00e-14	-7.00e-14		Q_N  
  -4.39e-13	-4.39e-13	-4.39e-13		Q_NH 
  -4.62e-08	-4.62e-08	-4.62e-08		Q_NH2
  -1.96e+00	-1.96e+00	-1.96e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -1.96	  -1.96	  -1.96		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
8.35e-03	8.35e-03	8.35e-03	8.35e-03	8.35e-03	
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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.35e-03	 8.35e-03	 8.35e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :     4/  401; Percent :   0.99%; Used Time :      00:00:43; Left Time :      01:12:46

D:\CATKINAS\Examples/result_curve/par1/data299.mat

Run the sample 300 now @ E1/eV: 0.99 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.393    0.776   -0.383    1.470    0.776    0.694    1.36e+02   2.16e+07   6.32e-06    TST     TST
(2):N2+2#<->2N#         3.084    1.104    1.980    4.589    1.104    3.484    6.09e-22   7.53e+04   8.09e-27    TST     TST
(3):N#+H#<->NH#+#       1.365    1.693   -0.329    1.365    1.693   -0.329    8.47e+02   2.94e+00   2.88e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.275    2.170   -0.895    1.275    2.170   -0.895    3.98e+03   7.83e-04   5.08e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.552    1.223    0.329    1.552    2.799   -1.247    3.36e+01   1.53e-08   2.20e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.203. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.531
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
Q_H      =   2.1307539671e-02
Q_N      =   2.9465334425e-14
Q_NH     =   1.8500202119e-13
Q_NH2    =   2.0465912164e-08
Q_v      =   9.7869243986e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.8055465141287823e+03     9.8055465141287823e+03     4.3553063862846576e-20     1.0000000000000000e+00    (1):H2+2#<->2H#         1.470    0.694    4.577   1.36e+02   2.16e+07   6.32e-06 
2    :    1.4583023071831256e-20     6.5335117549064277e-23     1.4517687954282194e-20     4.4802176631857883e-03    (2):N2+2#<->2N#         4.589    3.484    4.577   6.09e-22   7.53e+04   8.09e-27 
3    :    5.3202396912056475e-13     5.3202394008518886e-13     2.9035375908564388e-20     9.9999994542468462e-01    (3):N#+H#<->NH#+#       1.365   -0.329    4.577   8.47e+02   2.94e+00   2.88e+02 
4    :    1.5673982154187262e-11     1.5673982125151888e-11     2.9035375908564388e-20     9.9999999814754315e-01    (4):NH#+H#<->NH2#+#     1.275   -0.895    4.577   3.98e+03   7.83e-04   5.08e+06 
5    :    1.4637383165129699e-08     1.4637383165100663e-08     2.9035375908564388e-20     9.9999999999801636e-01    (5):NH2#+H#<->NH3+2#    1.552   -1.247    4.577   3.36e+01   1.53e-08   2.20e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.3553063862846576e-20	   -1.4517687954282194e-20	    2.9035375908564388e-20	
Eapp : 	                     4.577	                     4.577	                     4.577	

Elapsed time: 00:00:04.861. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-3.47e-26	-3.47e-26	-3.47e-26	-3.47e-26	-3.47e-26	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.048. 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-10	4.91e-10	4.91e-10	4.91e-10	4.91e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
1.67e-11	1.67e-11	1.67e-11	1.67e-11	1.67e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.79e-14	1.79e-14	1.79e-14	1.79e-14	1.79e-14	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.47e-26	-3.47e-26	-3.47e-26		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.91e-10	 4.91e-10	 4.91e-10		(3):N#+H#<->NH#+#   
   1.67e-11	 1.67e-11	 1.67e-11		(4):NH#+H#<->NH2#+# 
   1.79e-14	 1.79e-14	 1.79e-14		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.26e-02	-4.26e-02	-4.26e-02	-4.26e-02	-4.26e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.89e-14	-5.89e-14	-5.89e-14	-5.89e-14	-5.89e-14	
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
-3.70e-13	-3.70e-13	-3.70e-13	-3.70e-13	-3.70e-13	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.09e-08	-4.09e-08	-4.09e-08	-4.09e-08	-4.09e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		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
  -1.96	  -1.96	  -1.96	  -1.96	  -1.96		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.26e-02	-4.26e-02	-4.26e-02		Q_H  
  -5.89e-14	-5.89e-14	-5.89e-14		Q_N  
  -3.70e-13	-3.70e-13	-3.70e-13		Q_NH 
  -4.09e-08	-4.09e-08	-4.09e-08		Q_NH2
  -1.96e+00	-1.96e+00	-1.96e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -1.96	  -1.96	  -1.96		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
7.81e-03	7.81e-03	7.81e-03	7.81e-03	7.81e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.81e-03	 7.81e-03	 7.81e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   251/  401; Percent :  62.59%; Used Time :      00:07:00; Left Time :      00:04:16

D:\CATKINAS\Examples/result_curve/par1/data300.mat

Run the sample 301 now @ E1/eV: 1 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.395    0.775   -0.380    1.472    0.775    0.697    1.33e+02   2.21e+07   6.00e-06    TST     TST
(2):N2+2#<->2N#         3.100    1.100    2.000    4.604    1.100    3.504    4.65e-22   8.12e+04   5.73e-27    TST     TST
(3):N#+H#<->NH#+#       1.364    1.694   -0.330    1.364    1.694   -0.330    8.53e+02   2.88e+00   2.96e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.273    2.173   -0.900    1.273    2.173   -0.900    4.11e+03   7.49e-04   5.49e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.549    1.229    0.320    1.549    2.805   -1.256    3.51e+01   1.38e-08   2.54e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.118. Time's up, return with the residue |dy/dt| ~= 10^-0193, |dlog(y)/dt| ~= 10^15185. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.466
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
Q_H      =   2.0774800819e-02
Q_N      =   2.4812043599e-14
Q_NH     =   1.5578571647e-13
Q_NH2    =   1.8148796112e-08
Q_v      =   9.7922518103e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.5458165608806667e+03     9.5458165608806667e+03     3.3317354937836469e-20     1.0000000000000000e+00    (1):H2+2#<->2H#         1.472    0.697    4.593   1.33e+02   2.21e+07   6.00e-06 
2    :    1.1155765235307647e-20     4.9980256028824061e-23     1.1105784979278822e-20     4.4802176251108371e-03    (2):N2+2#<->2N#         4.604    3.504    4.593   4.65e-22   8.12e+04   5.73e-27 
3    :    4.3975060407148856e-13     4.3975058185991858e-13     2.2211569958557644e-20     9.9999994949052995e-01    (3):N#+H#<->NH#+#       1.364   -0.330    4.593   8.53e+02   2.88e+00   2.96e+02 
4    :    1.3305290322578867e-11     1.3305290300367296e-11     2.2211569958557644e-20     9.9999999833062114e-01    (4):NH#+H#<->NH2#+#     1.273   -0.900    4.593   4.11e+03   7.49e-04   5.49e+06 
5    :    1.3243902179488255e-08     1.3243902179466043e-08     2.2211569958557644e-20     9.9999999999832290e-01    (5):NH2#+H#<->NH3+2#    1.549   -1.256    4.593   3.51e+01   1.38e-08   2.54e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.3317354937836469e-20	   -1.1105784979278822e-20	    2.2211569958557644e-20	
Eapp : 	                     4.593	                     4.593	                     4.593	

Elapsed time: 00:00:04.995. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.54e-26	-2.54e-26	-2.54e-26	-2.54e-26	-2.54e-26	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.052. 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-10	4.55e-10	4.55e-10	4.55e-10	4.55e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
1.50e-11	1.50e-11	1.50e-11	1.50e-11	1.50e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.51e-14	1.51e-14	1.51e-14	1.51e-14	1.51e-14	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.54e-26	-2.54e-26	-2.54e-26		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.55e-10	 4.55e-10	 4.55e-10		(3):N#+H#<->NH#+#   
   1.50e-11	 1.50e-11	 1.50e-11		(4):NH#+H#<->NH2#+# 
   1.51e-14	 1.51e-14	 1.51e-14		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.15e-02	-4.15e-02	-4.15e-02	-4.15e-02	-4.15e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.96e-14	-4.96e-14	-4.96e-14	-4.96e-14	-4.96e-14	
Calculate the degree of rate control of intermediate of species (Q_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
-3.12e-13	-3.12e-13	-3.12e-13	-3.12e-13	-3.12e-13	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.63e-08	-3.63e-08	-3.63e-08	-3.63e-08	-3.63e-08	
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
-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		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
  -1.96	  -1.96	  -1.96	  -1.96	  -1.96		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.15e-02	-4.15e-02	-4.15e-02		Q_H  
  -4.96e-14	-4.96e-14	-4.96e-14		Q_N  
  -3.12e-13	-3.12e-13	-3.12e-13		Q_NH 
  -3.63e-08	-3.63e-08	-3.63e-08		Q_NH2
  -1.96e+00	-1.96e+00	-1.96e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -1.96	  -1.96	  -1.96		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
7.27e-03	7.27e-03	7.27e-03	7.27e-03	7.27e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.27e-03	 7.27e-03	 7.27e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   154/  401; Percent :  38.40%; Used Time :      00:04:30; Left Time :      00:07:23

D:\CATKINAS\Examples/result_curve/par1/data301.mat

Run the sample 302 now @ E1/eV: 1.01 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.396    0.773   -0.377    1.474    0.773    0.700    1.29e+02   2.27e+07   5.70e-06    TST     TST
(2):N2+2#<->2N#         3.116    1.096    2.020    4.620    1.096    3.524    3.56e-22   8.76e+04   4.06e-27    TST     TST
(3):N#+H#<->NH#+#       1.364    1.695   -0.332    1.364    1.695   -0.332    8.59e+02   2.83e+00   3.04e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.271    2.176   -0.904    1.271    2.176   -0.904    4.25e+03   7.16e-04   5.93e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.547    1.235    0.312    1.547    2.811   -1.264    3.68e+01   1.25e-08   2.94e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.204. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^15894. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.586
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
Q_H      =   2.0255106026e-02
Q_N      =   2.0893335882e-14
Q_NH     =   1.3118158926e-13
Q_NH2    =   1.6093800995e-08
Q_v      =   9.7974487788e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.2927134024118550e+03     9.2927134024118550e+03     2.5486517521258456e-20     1.0000000000000000e+00    (1):H2+2#<->2H#         1.474    0.700    4.608   1.29e+02   2.27e+07   5.70e-06 
2    :    8.5337388473109272e-21     3.8233006891442818e-23     8.4955058404194855e-21     4.4802175899125909e-03    (2):N2+2#<->2N#         4.620    3.524    4.608   3.56e-22   8.76e+04   4.06e-27 
3    :    3.6347108656870266e-13     3.6347106957769096e-13     1.6991011680838971e-20     9.9999995325347102e-01    (3):N#+H#<->NH#+#       1.364   -0.332    4.608   8.59e+02   2.83e+00   3.04e+02 
4    :    1.1294253761205710e-11     1.1294253744214698e-11     1.6991011680838971e-20     9.9999999849560561e-01    (4):NH#+H#<->NH2#+#     1.271   -0.904    4.608   4.25e+03   7.16e-04   5.93e+06 
5    :    1.1982754611953941e-08     1.1982754611936949e-08     1.6991011680838971e-20     9.9999999999858202e-01    (5):NH2#+H#<->NH3+2#    1.547   -1.264    4.608   3.68e+01   1.25e-08   2.94e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.5486517521258456e-20	   -8.4955058404194855e-21	    1.6991011680838971e-20	
Eapp : 	                     4.608	                     4.608	                     4.608	

Elapsed time: 00:00:05.121. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.85e-26	-1.85e-26	-1.85e-26	-1.85e-26	-1.85e-26	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.053. 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-10	4.21e-10	4.21e-10	4.21e-10	4.21e-10	
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
1.35e-11	1.35e-11	1.35e-11	1.35e-11	1.35e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.28e-14	1.28e-14	1.28e-14	1.28e-14	1.28e-14	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.85e-26	-1.85e-26	-1.85e-26		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.21e-10	 4.21e-10	 4.21e-10		(3):N#+H#<->NH#+#   
   1.35e-11	 1.35e-11	 1.35e-11		(4):NH#+H#<->NH2#+# 
   1.28e-14	 1.28e-14	 1.28e-14		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.05e-02	-4.05e-02	-4.05e-02	-4.05e-02	-4.05e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.18e-14	-4.18e-14	-4.18e-14	-4.18e-14	-4.18e-14	
Calculate the degree of rate control of intermediate of species (Q_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
-2.62e-13	-2.62e-13	-2.62e-13	-2.62e-13	-2.62e-13	
Calculate the degree of rate control of intermediate of species (Q_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
-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_v)
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
-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		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
  -1.96	  -1.96	  -1.96	  -1.96	  -1.96		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.05e-02	-4.05e-02	-4.05e-02		Q_H  
  -4.18e-14	-4.18e-14	-4.18e-14		Q_N  
  -2.62e-13	-2.62e-13	-2.62e-13		Q_NH 
  -3.22e-08	-3.22e-08	-3.22e-08		Q_NH2
  -1.96e+00	-1.96e+00	-1.96e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -1.96	  -1.96	  -1.96		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
6.75e-03	6.75e-03	6.75e-03	6.75e-03	6.75e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.75e-03	 6.75e-03	 6.75e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.55e+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    :   202/  401; Percent :  50.37%; Used Time :      00:05:44; Left Time :      00:05:45

D:\CATKINAS\Examples/result_curve/par1/data302.mat

Run the sample 303 now @ E1/eV: 1.02 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.398    0.772   -0.374    1.475    0.772    0.703    1.26e+02   2.32e+07   5.41e-06    TST     TST
(2):N2+2#<->2N#         3.131    1.091    2.040    4.635    1.091    3.544    2.72e-22   9.45e+04   2.88e-27    TST     TST
(3):N#+H#<->NH#+#       1.363    1.696   -0.333    1.363    1.696   -0.333    8.65e+02   2.77e+00   3.12e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.269    2.178   -0.909    1.269    2.178   -0.909    4.39e+03   6.85e-04   6.41e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.544    1.241    0.303    1.544    2.817   -1.273    3.85e+01   1.13e-08   3.41e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.151. Time's up, return with the residue |dy/dt| ~= 10^-0201, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.479
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
Q_H      =   1.9748149541e-02
Q_N      =   1.7593298478e-14
Q_NH     =   1.1046186572e-13
Q_NH2    =   1.4271304286e-08
Q_v      =   9.8025183619e-01
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    :    9.0460809607495339e+03     9.0460809607495339e+03     1.9495705137032065e-20     1.0000000000000000e+00    (1):H2+2#<->2H#         1.475    0.703    4.624   1.26e+02   2.32e+07   5.41e-06 
2    :    6.5278144077314779e-21     2.9246028720789420e-23     6.4985683790106885e-21     4.4802175573727581e-03    (2):N2+2#<->2N#         4.635    3.544    4.624   2.72e-22   9.45e+04   2.88e-27 
3    :    3.0041510278056692e-13     3.0041508978343015e-13     1.2997136758021377e-20     9.9999995673607411e-01    (3):N#+H#<->NH#+#       1.363   -0.333    4.624   8.65e+02   2.77e+00   3.12e+02 
4    :    9.5869220350494646e-12     9.5869220220523278e-12     1.2997136758021377e-20     9.9999999864428468e-01    (4):NH#+H#<->NH2#+#     1.269   -0.909    4.624   4.39e+03   6.85e-04   6.41e+06 
5    :    1.0841411659377678e-08     1.0841411659364681e-08     1.2997136758021377e-20     9.9999999999880118e-01    (5):NH2#+H#<->NH3+2#    1.544   -1.273    4.624   3.85e+01   1.13e-08   3.41e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.9495705137032065e-20	   -6.4985683790106885e-21	    1.2997136758021377e-20	
Eapp : 	                     4.624	                     4.624	                     4.624	

Elapsed time: 00:00:04.870. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.35e-26	-1.35e-26	-1.35e-26	-1.35e-26	-1.35e-26	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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
3.89e-10	3.89e-10	3.89e-10	3.89e-10	3.89e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.22e-11	1.22e-11	1.22e-11	1.22e-11	1.22e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-14	1.08e-14	1.08e-14	1.08e-14	1.08e-14	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.35e-26	-1.35e-26	-1.35e-26		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.89e-10	 3.89e-10	 3.89e-10		(3):N#+H#<->NH#+#   
   1.22e-11	 1.22e-11	 1.22e-11		(4):NH#+H#<->NH2#+# 
   1.08e-14	 1.08e-14	 1.08e-14		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.95e-02	-3.95e-02	-3.95e-02	-3.95e-02	-3.95e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.52e-14	-3.52e-14	-3.52e-14	-3.52e-14	-3.52e-14	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.21e-13	-2.21e-13	-2.21e-13	-2.21e-13	-2.21e-13	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.85e-08	-2.85e-08	-2.85e-08	-2.85e-08	-2.85e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		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
  -1.96	  -1.96	  -1.96	  -1.96	  -1.96		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.95e-02	-3.95e-02	-3.95e-02		Q_H  
  -3.52e-14	-3.52e-14	-3.52e-14		Q_N  
  -2.21e-13	-2.21e-13	-2.21e-13		Q_NH 
  -2.85e-08	-2.85e-08	-2.85e-08		Q_NH2
  -1.96e+00	-1.96e+00	-1.96e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -1.96	  -1.96	  -1.96		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
6.25e-03	6.25e-03	6.25e-03	6.25e-03	6.25e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.053. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.25e-03	 6.25e-03	 6.25e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :    12/  401; Percent :   2.99%; Used Time :      00:00:57; Left Time :      00:31:31

D:\CATKINAS\Examples/result_curve/par1/data303.mat

Run the sample 304 now @ E1/eV: 1.03 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.400    0.771   -0.371    1.477    0.771    0.706    1.22e+02   2.38e+07   5.14e-06    TST     TST
(2):N2+2#<->2N#         3.147    1.087    2.060    4.651    1.087    3.564    2.08e-22   1.02e+05   2.04e-27    TST     TST
(3):N#+H#<->NH#+#       1.363    1.698   -0.335    1.363    1.698   -0.335    8.70e+02   2.72e+00   3.20e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.267    2.181   -0.913    1.267    2.181   -0.913    4.54e+03   6.56e-04   6.93e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.541    1.247    0.294    1.541    2.823   -1.281    4.03e+01   1.02e-08   3.95e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.198. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.551
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
Q_H      =   1.9253632102e-02
Q_N      =   1.4814299860e-14
Q_NH     =   9.3013553384e-14
Q_NH2    =   1.2655027138e-08
Q_v      =   9.8074635524e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.8057661585557871e+03     8.8057661585557871e+03     1.4912695460344180e-20     1.0000000000000000e+00    (1):H2+2#<->2H#         1.477    0.706    4.640   1.22e+02   2.38e+07   5.14e-06 
2    :    4.9932694199551564e-21     2.2370933173762787e-23     4.9708984867813936e-21     4.4802175272897040e-03    (2):N2+2#<->2N#         4.651    3.564    4.640   2.08e-22   1.02e+05   2.04e-27 
3    :    2.4829181676725321e-13     2.4829180682545621e-13     9.9417969735627873e-21     9.9999995995922419e-01    (3):N#+H#<->NH#+#       1.363   -0.335    4.640   8.70e+02   2.72e+00   3.20e+02 
4    :    8.1374737527297390e-12     8.1374737427879425e-12     9.9417969735627873e-21     9.9999999877826984e-01    (4):NH#+H#<->NH2#+#     1.267   -0.913    4.640   4.54e+03   6.56e-04   6.93e+06 
5    :    9.8085261885068480e-09     9.8085261884969070e-09     9.9417969735627873e-21     9.9999999999898637e-01    (5):NH2#+H#<->NH3+2#    1.541   -1.281    4.640   4.03e+01   1.02e-08   3.95e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4912695460344180e-20	   -4.9708984867813936e-21	    9.9417969735627873e-21	
Eapp : 	                     4.640	                     4.640	                     4.640	

Elapsed time: 00:00:05.078. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-9.74e-27	-9.74e-27	-9.74e-27	-9.74e-27	-9.74e-27	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.049. 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-10	3.60e-10	3.60e-10	3.60e-10	3.60e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.10e-11	1.10e-11	1.10e-11	1.10e-11	1.10e-11	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.12e-15	9.12e-15	9.12e-15	9.12e-15	9.12e-15	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.74e-27	-9.74e-27	-9.74e-27		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.60e-10	 3.60e-10	 3.60e-10		(3):N#+H#<->NH#+#   
   1.10e-11	 1.10e-11	 1.10e-11		(4):NH#+H#<->NH2#+# 
   9.12e-15	 9.12e-15	 9.12e-15		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.85e-02	-3.85e-02	-3.85e-02	-3.85e-02	-3.85e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.96e-14	-2.96e-14	-2.96e-14	-2.96e-14	-2.96e-14	
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
-1.86e-13	-1.86e-13	-1.86e-13	-1.86e-13	-1.86e-13	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.53e-08	-2.53e-08	-2.53e-08	-2.53e-08	-2.53e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		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
  -1.96	  -1.96	  -1.96	  -1.96	  -1.96		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.85e-02	-3.85e-02	-3.85e-02		Q_H  
  -2.96e-14	-2.96e-14	-2.96e-14		Q_N  
  -1.86e-13	-1.86e-13	-1.86e-13		Q_NH 
  -2.53e-08	-2.53e-08	-2.53e-08		Q_NH2
  -1.96e+00	-1.96e+00	-1.96e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -1.96	  -1.96	  -1.96		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
5.75e-03	5.75e-03	5.75e-03	5.75e-03	5.75e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.75e-03	 5.75e-03	 5.75e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   241/  401; Percent :  60.09%; Used Time :      00:06:45; Left Time :      00:04:34

D:\CATKINAS\Examples/result_curve/par1/data304.mat

Run the sample 305 now @ E1/eV: 1.04 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.401    0.769   -0.368    1.479    0.769    0.709    1.19e+02   2.43e+07   4.88e-06    TST     TST
(2):N2+2#<->2N#         3.162    1.082    2.080    4.667    1.082    3.584    1.59e-22   1.10e+05   1.44e-27    TST     TST
(3):N#+H#<->NH#+#       1.363    1.699   -0.336    1.363    1.699   -0.336    8.76e+02   2.67e+00   3.28e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.265    2.183   -0.918    1.265    2.183   -0.918    4.70e+03   6.27e-04   7.49e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.539    1.253    0.286    1.539    2.829   -1.290    4.21e+01   9.22e-09   4.57e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.115. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.456
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
Q_H      =   1.8771260838e-02
Q_N      =   1.2474108152e-14
Q_NH     =   7.8320348509e-14
Q_NH2    =   1.1221657496e-08
Q_v      =   9.8122872794e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.5716188980918214e+03     8.5716188980918214e+03     1.1406761929426566e-20     1.0000000000000000e+00    (1):H2+2#<->2H#         1.479    0.709    4.656   1.19e+02   2.43e+07   4.88e-06 
2    :    3.8193655649163606e-21     1.7111588440838797e-23     3.8022539764755222e-21     4.4802174994771722e-03    (2):N2+2#<->2N#         4.667    3.584    4.656   1.59e-22   1.10e+05   1.44e-27 
3    :    2.0520695575049204e-13     2.0520694814598409e-13     7.6045079529510443e-21     9.9999996294225058e-01    (3):N#+H#<->NH#+#       1.363   -0.336    4.656   8.76e+02   2.67e+00   3.28e+02 
4    :    6.9069932763228279e-12     6.9069932687183199e-12     7.6045079529510443e-21     9.9999999889901325e-01    (4):NH#+H#<->NH2#+#     1.265   -0.918    4.656   4.70e+03   6.27e-04   7.49e+06 
5    :    8.8738218134465306e-09     8.8738218134389255e-09     7.6045079529510443e-21     9.9999999999914302e-01    (5):NH2#+H#<->NH3+2#    1.539   -1.290    4.656   4.21e+01   9.22e-09   4.57e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1406761929426566e-20	   -3.8022539764755222e-21	    7.6045079529510443e-21	
Eapp : 	                     4.656	                     4.656	                     4.656	

Elapsed time: 00:00:04.964. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-7.01e-27	-7.01e-27	-7.01e-27	-7.01e-27	-7.01e-27	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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
3.34e-10	3.34e-10	3.34e-10	3.34e-10	3.34e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
9.91e-12	9.91e-12	9.91e-12	9.91e-12	9.91e-12	
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
7.71e-15	7.71e-15	7.71e-15	7.71e-15	7.71e-15	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.01e-27	-7.01e-27	-7.01e-27		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.34e-10	 3.34e-10	 3.34e-10		(3):N#+H#<->NH#+#   
   9.91e-12	 9.91e-12	 9.91e-12		(4):NH#+H#<->NH2#+# 
   7.71e-15	 7.71e-15	 7.71e-15		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.75e-02	-3.75e-02	-3.75e-02	-3.75e-02	-3.75e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.49e-14	-2.49e-14	-2.49e-14	-2.49e-14	-2.49e-14	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.57e-13	-1.57e-13	-1.57e-13	-1.57e-13	-1.57e-13	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.24e-08	-2.24e-08	-2.24e-08	-2.24e-08	-2.24e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		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
  -1.96	  -1.96	  -1.96	  -1.96	  -1.96		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.75e-02	-3.75e-02	-3.75e-02		Q_H  
  -2.49e-14	-2.49e-14	-2.49e-14		Q_N  
  -1.57e-13	-1.57e-13	-1.57e-13		Q_NH 
  -2.24e-08	-2.24e-08	-2.24e-08		Q_NH2
  -1.96e+00	-1.96e+00	-1.96e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -1.96	  -1.96	  -1.96		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
5.27e-03	5.27e-03	5.27e-03	5.27e-03	5.27e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.01	   0.01	   0.01	   0.01	   0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.27e-03	 5.27e-03	 5.27e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   295/  401; Percent :  73.56%; Used Time :      00:08:06; Left Time :      00:02:58

D:\CATKINAS\Examples/result_curve/par1/data305.mat

Run the sample 306 now @ E1/eV: 1.05 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.403    0.768   -0.365    1.480    0.768    0.712    1.15e+02   2.49e+07   4.63e-06    TST     TST
(2):N2+2#<->2N#         3.178    1.078    2.100    4.682    1.078    3.604    1.21e-22   1.19e+05   1.02e-27    TST     TST
(3):N#+H#<->NH#+#       1.362    1.700   -0.338    1.362    1.700   -0.338    8.82e+02   2.62e+00   3.37e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.263    2.186   -0.922    1.263    2.186   -0.922    4.86e+03   6.00e-04   8.09e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.536    1.259    0.278    1.536    2.834   -1.298    4.41e+01   8.33e-09   5.29e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.168. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.518
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
Q_H      =   1.8300749162e-02
Q_N      =   1.0503463430e-14
Q_NH     =   6.5947393484e-14
Q_NH2    =   9.9505156240e-09
Q_v      =   9.8169924089e-01
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.3434920379954674e+03     8.3434920379954674e+03     8.7248486668012690e-21     1.0000000000000000e+00    (1):H2+2#<->2H#         1.480    0.712    4.672   1.15e+02   2.49e+07   4.63e-06 
2    :    2.9213712675339112e-21     1.3088378600154891e-23     2.9082828889337563e-21     4.4802174737631015e-03    (2):N2+2#<->2N#         4.682    3.604    4.672   1.21e-22   1.19e+05   1.02e-27 
3    :    1.6959421968198304e-13     1.6959421386541725e-13     5.8165657778675126e-21     9.9999996570304228e-01    (3):N#+H#<->NH#+#       1.362   -0.338    4.672   8.82e+02   2.62e+00   3.37e+02 
4    :    5.8624312485492028e-12     5.8624312427326367e-12     5.8165657778675126e-21     9.9999999900782366e-01    (4):NH#+H#<->NH2#+#     1.263   -0.922    4.672   4.86e+03   6.00e-04   8.09e+06 
5    :    8.0279923236158675e-09     8.0279923236100508e-09     5.8165657778675126e-21     9.9999999999927547e-01    (5):NH2#+H#<->NH3+2#    1.536   -1.298    4.672   4.41e+01   8.33e-09   5.29e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.7248486668012690e-21	   -2.9082828889337563e-21	    5.8165657778675126e-21	
Eapp : 	                     4.672	                     4.672	                     4.672	

Elapsed time: 00:00:05.018. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-5.02e-27	-5.02e-27	-5.02e-27	-5.02e-27	-5.02e-27	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. 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-10	3.09e-10	3.09e-10	3.09e-10	3.09e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
8.93e-12	8.93e-12	8.93e-12	8.93e-12	8.93e-12	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
6.52e-15	6.52e-15	6.52e-15	6.52e-15	6.52e-15	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.02e-27	-5.02e-27	-5.02e-27		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.09e-10	 3.09e-10	 3.09e-10		(3):N#+H#<->NH#+#   
   8.93e-12	 8.93e-12	 8.93e-12		(4):NH#+H#<->NH2#+# 
   6.52e-15	 6.52e-15	 6.52e-15		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.66e-02	-3.66e-02	-3.66e-02	-3.66e-02	-3.66e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.10e-14	-2.10e-14	-2.10e-14	-2.10e-14	-2.10e-14	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.32e-13	-1.32e-13	-1.32e-13	-1.32e-13	-1.32e-13	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.99e-08	-1.99e-08	-1.99e-08	-1.99e-08	-1.99e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		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
  -1.96	  -1.96	  -1.96	  -1.96	  -1.96		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.66e-02	-3.66e-02	-3.66e-02		Q_H  
  -2.10e-14	-2.10e-14	-2.10e-14		Q_N  
  -1.32e-13	-1.32e-13	-1.32e-13		Q_NH 
  -1.99e-08	-1.99e-08	-1.99e-08		Q_NH2
  -1.96e+00	-1.96e+00	-1.96e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -1.96	  -1.96	  -1.96		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
4.80e-03	4.80e-03	4.80e-03	4.80e-03	4.80e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.80e-03	 4.80e-03	 4.80e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :    73/  401; Percent :  18.20%; Used Time :      00:02:28; Left Time :      00:11:20

D:\CATKINAS\Examples/result_curve/par1/data306.mat

Run the sample 307 now @ E1/eV: 1.06 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.405    0.767   -0.362    1.482    0.767    0.715    1.12e+02   2.55e+07   4.40e-06    TST     TST
(2):N2+2#<->2N#         3.194    1.074    2.120    4.698    1.074    3.624    9.27e-23   1.28e+05   7.24e-28    TST     TST
(3):N#+H#<->NH#+#       1.362    1.701   -0.339    1.362    1.701   -0.339    8.88e+02   2.57e+00   3.46e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.261    2.188   -0.927    1.261    2.188   -0.927    5.02e+03   5.74e-04   8.75e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.533    1.264    0.269    1.533    2.840   -1.307    4.61e+01   7.53e-09   6.13e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.141. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.472
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
Q_H      =   1.7841816664e-02
Q_N      =   8.8440325119e-15
Q_NH     =   5.5528435685e-14
Q_NH2    =   8.8232572737e-09
Q_v      =   9.8215817451e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.1212413680445979e+03     8.1212413680445979e+03     6.6733359439799759e-21     1.0000000000000000e+00    (1):H2+2#<->2H#         1.482    0.715    4.688   1.12e+02   2.55e+07   4.40e-06 
2    :    2.2344561641578865e-21     1.0010849497894618e-23     2.2244453146599918e-21     4.4802174499885385e-03    (2):N2+2#<->2N#         4.698    3.624    4.688   9.27e-23   1.28e+05   7.24e-28 
3    :    1.4015854313991519e-13     1.4015853869102456e-13     4.4488906293199837e-21     9.9999996825815585e-01    (3):N#+H#<->NH#+#       1.362   -0.339    4.688   8.88e+02   2.57e+00   3.46e+02 
4    :    4.9757213619975113e-12     4.9757213575486214e-12     4.4488906293199837e-21     9.9999999910588022e-01    (4):NH#+H#<->NH2#+#     1.261   -0.927    4.688   5.02e+03   5.74e-04   8.75e+06 
5    :    7.2626105035596156e-09     7.2626105035551662e-09     4.4488906293199837e-21     9.9999999999938738e-01    (5):NH2#+H#<->NH3+2#    1.533   -1.307    4.688   4.61e+01   7.53e-09   6.13e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.6733359439799759e-21	   -2.2244453146599918e-21	    4.4488906293199837e-21	
Eapp : 	                     4.688	                     4.688	                     4.688	

Elapsed time: 00:00:04.930. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-3.57e-27	-3.57e-27	-3.57e-27	-3.57e-27	-3.57e-27	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.048. 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-10	2.86e-10	2.86e-10	2.86e-10	2.86e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
8.05e-12	8.05e-12	8.05e-12	8.05e-12	8.05e-12	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
5.51e-15	5.51e-15	5.51e-15	5.51e-15	5.51e-15	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.57e-27	-3.57e-27	-3.57e-27		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.86e-10	 2.86e-10	 2.86e-10		(3):N#+H#<->NH#+#   
   8.05e-12	 8.05e-12	 8.05e-12		(4):NH#+H#<->NH2#+# 
   5.51e-15	 5.51e-15	 5.51e-15		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

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
-3.57e-02	-3.57e-02	-3.57e-02	-3.57e-02	-3.57e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.77e-14	-1.77e-14	-1.77e-14	-1.77e-14	-1.77e-14	
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
-1.11e-13	-1.11e-13	-1.11e-13	-1.11e-13	-1.11e-13	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.76e-08	-1.76e-08	-1.76e-08	-1.76e-08	-1.76e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	-1.96e+00	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.04	  -0.04	  -0.04	  -0.04	  -0.04		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
  -1.96	  -1.96	  -1.96	  -1.96	  -1.96		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.57e-02	-3.57e-02	-3.57e-02		Q_H  
  -1.77e-14	-1.77e-14	-1.77e-14		Q_N  
  -1.11e-13	-1.11e-13	-1.11e-13		Q_NH 
  -1.76e-08	-1.76e-08	-1.76e-08		Q_NH2
  -1.96e+00	-1.96e+00	-1.96e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.04	  -0.04	  -0.04		Q_H
  -1.96	  -1.96	  -1.96		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
4.34e-03	4.34e-03	4.34e-03	4.34e-03	4.34e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.34e-03	 4.34e-03	 4.34e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.55e+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    :   157/  401; Percent :  39.15%; Used Time :      00:04:35; Left Time :      00:07:16

D:\CATKINAS\Examples/result_curve/par1/data307.mat

Run the sample 308 now @ E1/eV: 1.07 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.406    0.765   -0.359    1.483    0.765    0.718    1.09e+02   2.61e+07   4.18e-06    TST     TST
(2):N2+2#<->2N#         3.209    1.069    2.140    4.713    1.069    3.644    7.08e-23   1.38e+05   5.13e-28    TST     TST
(3):N#+H#<->NH#+#       1.361    1.702   -0.341    1.361    1.702   -0.341    8.94e+02   2.52e+00   3.55e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.259    2.191   -0.931    1.259    2.191   -0.931    5.19e+03   5.49e-04   9.45e+06    TST     TST
(5):NH2#+H#<->NH3+2#    1.531    1.270    0.261    1.531    2.846   -1.315    4.83e+01   6.80e-09   7.09e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.172. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.529
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
Q_H      =   1.7394189013e-02
Q_N      =   7.4466860049e-15
Q_NH     =   4.6755009698e-14
Q_NH2    =   7.8236102733e-09
Q_v      =   9.8260580316e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.9047255820706132e+03     7.9047255820706132e+03     5.1040849154625153e-21     1.0000000000000000e+00    (1):H2+2#<->2H#         1.483    0.718    4.704   1.09e+02   2.61e+07   4.18e-06 
2    :    1.7090184125642598e-21     7.6567740767546246e-24     1.7013616384875051e-21     4.4802174280066318e-03    (2):N2+2#<->2N#         4.713    3.644    4.704   7.08e-23   1.38e+05   5.13e-28 
3    :    1.1582916365708161e-13     1.1582916025435831e-13     3.4027232769750102e-21     9.9999997062291424e-01    (3):N#+H#<->NH#+#       1.361   -0.341    4.704   8.94e+02   2.52e+00   3.55e+02 
4    :    4.2230299239031613e-12     4.2230299205004384e-12     3.4027232769750102e-21     9.9999999919424598e-01    (4):NH#+H#<->NH2#+#     1.259   -0.931    4.704   5.19e+03   5.49e-04   9.45e+06 
5    :    6.5700454739262189e-09     6.5700454739228159e-09     3.4027232769750102e-21     9.9999999999948208e-01    (5):NH2#+H#<->NH3+2#    1.531   -1.315    4.704   4.83e+01   6.80e-09   7.09e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.1040849154625153e-21	   -1.7013616384875051e-21	    3.4027232769750102e-21	
Eapp : 	                     4.704	                     4.704	                     4.704	

Elapsed time: 00:00:05.047. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-2.51e-27	-2.51e-27	-2.51e-27	-2.51e-27	-2.51e-27	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.052. 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-10	2.64e-10	2.64e-10	2.64e-10	2.64e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
7.25e-12	7.25e-12	7.25e-12	7.25e-12	7.25e-12	
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
4.66e-15	4.66e-15	4.66e-15	4.66e-15	4.66e-15	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.51e-27	-2.51e-27	-2.51e-27		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.64e-10	 2.64e-10	 2.64e-10		(3):N#+H#<->NH#+#   
   7.25e-12	 7.25e-12	 7.25e-12		(4):NH#+H#<->NH2#+# 
   4.66e-15	 4.66e-15	 4.66e-15		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.48e-02	-3.48e-02	-3.48e-02	-3.48e-02	-3.48e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.49e-14	-1.49e-14	-1.49e-14	-1.49e-14	-1.49e-14	
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
-9.35e-14	-9.35e-14	-9.35e-14	-9.35e-14	-9.35e-14	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.56e-08	-1.56e-08	-1.56e-08	-1.56e-08	-1.56e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
  -0.03	  -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
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.48e-02	-3.48e-02	-3.48e-02		Q_H  
  -1.49e-14	-1.49e-14	-1.49e-14		Q_N  
  -9.35e-14	-9.35e-14	-9.35e-14		Q_NH 
  -1.56e-08	-1.56e-08	-1.56e-08		Q_NH2
  -1.97e+00	-1.97e+00	-1.97e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.97	  -1.97	  -1.97		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.89e-03	 3.89e-03	 3.89e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   116/  401; Percent :  28.92%; Used Time :      00:03:30; Left Time :      00:08:48

D:\CATKINAS\Examples/result_curve/par1/data308.mat

Run the sample 309 now @ E1/eV: 1.08 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.408    0.764   -0.356    1.485    0.764    0.721    1.06e+02   2.68e+07   3.97e-06    TST     TST
(2):N2+2#<->2N#         3.225    1.065    2.160    4.729    1.065    3.664    5.41e-23   1.49e+05   3.63e-28    TST     TST
(3):N#+H#<->NH#+#       1.361    1.703   -0.342    1.361    1.703   -0.342    9.00e+02   2.47e+00   3.64e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.258    2.194   -0.936    1.258    2.194   -0.936    5.37e+03   5.26e-04   1.02e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.528    1.276    0.252    1.528    2.852   -1.324    5.05e+01   6.15e-09   8.21e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.132. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^15681. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.490
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
Q_H      =   1.6957597847e-02
Q_N      =   6.2700468727e-15
Q_NH     =   3.9367324309e-14
Q_NH2    =   6.9371407774e-09
Q_v      =   9.8304239522e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.6938062491780483e+03     7.6938062491780483e+03     3.9037577722074621e-21     1.0000000000000000e+00    (1):H2+2#<->2H#         1.485    0.721    4.720   1.06e+02   2.68e+07   3.97e-06 
2    :    1.3071087219857940e-21     5.8561312499733375e-24     1.3012525907358206e-21     4.4802174076817025e-03    (2):N2+2#<->2N#         4.729    3.664    4.720   5.41e-23   1.49e+05   3.63e-28 
3    :    9.5720803319029053e-14     9.5720800716523865e-14     2.6025051814716413e-21     9.9999997281149877e-01    (3):N#+H#<->NH#+#       1.361   -0.342    4.720   9.00e+02   2.47e+00   3.64e+02 
4    :    3.5841182819799634e-12     3.5841182793774581e-12     2.6025051814716413e-21     9.9999999927387850e-01    (4):NH#+H#<->NH2#+#     1.258   -0.936    4.720   5.37e+03   5.26e-04   1.02e+07 
5    :    5.9433877629026422e-09     5.9433877629000398e-09     2.6025051814716413e-21     9.9999999999956213e-01    (5):NH2#+H#<->NH3+2#    1.528   -1.324    4.720   5.05e+01   6.15e-09   8.21e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.9037577722074621e-21	   -1.3012525907358206e-21	    2.6025051814716413e-21	
Eapp : 	                     4.720	                     4.720	                     4.720	

Elapsed time: 00:00:05.088. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-27	-1.75e-27	-1.75e-27	-1.75e-27	-1.75e-27	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.087. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.45e-10	2.45e-10	2.45e-10	2.45e-10	2.45e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
6.54e-12	6.54e-12	6.54e-12	6.54e-12	6.54e-12	
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
3.94e-15	3.94e-15	3.94e-15	3.94e-15	3.94e-15	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e-27	-1.75e-27	-1.75e-27		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.45e-10	 2.45e-10	 2.45e-10		(3):N#+H#<->NH#+#   
   6.54e-12	 6.54e-12	 6.54e-12		(4):NH#+H#<->NH2#+# 
   3.94e-15	 3.94e-15	 3.94e-15		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.39e-02	-3.39e-02	-3.39e-02	-3.39e-02	-3.39e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.25e-14	-1.25e-14	-1.25e-14	-1.25e-14	-1.25e-14	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-7.87e-14	-7.87e-14	-7.87e-14	-7.87e-14	-7.87e-14	
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
-1.39e-08	-1.39e-08	-1.39e-08	-1.39e-08	-1.39e-08	
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
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+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
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.39e-02	-3.39e-02	-3.39e-02		Q_H  
  -1.25e-14	-1.25e-14	-1.25e-14		Q_N  
  -7.87e-14	-7.87e-14	-7.87e-14		Q_NH 
  -1.39e-08	-1.39e-08	-1.39e-08		Q_NH2
  -1.97e+00	-1.97e+00	-1.97e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.97	  -1.97	  -1.97		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
3.46e-03	3.46e-03	3.46e-03	3.46e-03	3.46e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.46e-03	 3.46e-03	 3.46e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   124/  401; Percent :  30.92%; Used Time :      00:03:44; Left Time :      00:08:31

D:\CATKINAS\Examples/result_curve/par1/data309.mat

Run the sample 310 now @ E1/eV: 1.09 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.409    0.762   -0.353    1.487    0.762    0.724    1.03e+02   2.74e+07   3.77e-06    TST     TST
(2):N2+2#<->2N#         3.240    1.060    2.180    4.745    1.060    3.684    4.13e-23   1.61e+05   2.57e-28    TST     TST
(3):N#+H#<->NH#+#       1.361    1.704   -0.344    1.361    1.704   -0.344    9.06e+02   2.43e+00   3.74e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.256    2.196   -0.941    1.256    2.196   -0.941    5.55e+03   5.03e-04   1.10e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.525    1.282    0.243    1.525    2.858   -1.332    5.29e+01   5.56e-09   9.51e+09    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.124. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^15284. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.463
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
Q_H      =   1.6531780675e-02
Q_N      =   5.2792677615e-15
Q_NH     =   3.3146585779e-14
Q_NH2    =   6.1510458460e-09
Q_v      =   9.8346821317e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.4883477834184750e+03     7.4883477834184750e+03     2.9856448492711895e-21     1.0000000000000000e+00    (1):H2+2#<->2H#         1.487    0.724    4.735   1.03e+02   2.74e+07   3.77e-06 
2    :    9.9969379528225064e-22     4.4788455251873723e-24     9.9521494975706311e-22     4.4802173888883927e-03    (2):N2+2#<->2N#         4.745    3.684    4.735   4.13e-23   1.61e+05   2.57e-28 
3    :    7.9101562470998814e-14     7.9101560480568909e-14     1.9904298995141262e-21     9.9999997483703440e-01    (3):N#+H#<->NH#+#       1.361   -0.344    4.735   9.06e+02   2.43e+00   3.74e+02 
4    :    3.0418011638484204e-12     3.0418011618579908e-12     1.9904298995141262e-21     9.9999999934564099e-01    (4):NH#+H#<->NH2#+#     1.256   -0.941    4.735   5.55e+03   5.03e-04   1.10e+07 
5    :    5.3763813901142218e-09     5.3763813901122316e-09     1.9904298995141262e-21     9.9999999999962974e-01    (5):NH2#+H#<->NH3+2#    1.525   -1.332    4.735   5.29e+01   5.56e-09   9.51e+09 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.9856448492711895e-21	   -9.9521494975706311e-22	    1.9904298995141262e-21	
Eapp : 	                     4.735	                     4.735	                     4.735	

Elapsed time: 00:00:04.886. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.061. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.21e-27	-1.21e-27	-1.21e-27	-1.21e-27	-1.21e-27	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.26e-10	2.26e-10	2.26e-10	2.26e-10	2.26e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
5.89e-12	5.89e-12	5.89e-12	5.89e-12	5.89e-12	
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
3.33e-15	3.33e-15	3.33e-15	3.33e-15	3.33e-15	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.21e-27	-1.21e-27	-1.21e-27		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.26e-10	 2.26e-10	 2.26e-10		(3):N#+H#<->NH#+#   
   5.89e-12	 5.89e-12	 5.89e-12		(4):NH#+H#<->NH2#+# 
   3.33e-15	 3.33e-15	 3.33e-15		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.31e-02	-3.31e-02	-3.31e-02	-3.31e-02	-3.31e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.06e-14	-1.06e-14	-1.06e-14	-1.06e-14	-1.06e-14	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-6.63e-14	-6.63e-14	-6.63e-14	-6.63e-14	-6.63e-14	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.23e-08	-1.23e-08	-1.23e-08	-1.23e-08	-1.23e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+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
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.31e-02	-3.31e-02	-3.31e-02		Q_H  
  -1.06e-14	-1.06e-14	-1.06e-14		Q_N  
  -6.63e-14	-6.63e-14	-6.63e-14		Q_NH 
  -1.23e-08	-1.23e-08	-1.23e-08		Q_NH2
  -1.97e+00	-1.97e+00	-1.97e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.97	  -1.97	  -1.97		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
3.03e-03	3.03e-03	3.03e-03	3.03e-03	3.03e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.03e-03	 3.03e-03	 3.03e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   300/  401; Percent :  74.81%; Used Time :      00:08:15; Left Time :      00:02:50

D:\CATKINAS\Examples/result_curve/par1/data310.mat

Run the sample 311 now @ E1/eV: 1.1 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.411    0.761   -0.350    1.488    0.761    0.727    1.00e+02   2.81e+07   3.58e-06    TST     TST
(2):N2+2#<->2N#         3.256    1.056    2.200    4.760    1.056    3.704    3.16e-23   1.73e+05   1.82e-28    TST     TST
(3):N#+H#<->NH#+#       1.360    1.705   -0.345    1.360    1.705   -0.345    9.12e+02   2.38e+00   3.83e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.254    2.199   -0.945    1.254    2.199   -0.945    5.74e+03   4.81e-04   1.19e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.523    1.288    0.235    1.523    2.864   -1.341    5.53e+01   5.02e-09   1.10e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.152. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.461
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
Q_H      =   1.6116480770e-02
Q_N      =   4.4450010533e-15
Q_NH     =   2.7908531189e-14
Q_NH2    =   5.4539693915e-09
Q_v      =   9.8388351378e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.2882174120592981e+03     7.2882174120592981e+03     2.2834104395305648e-21     1.0000000000000000e+00    (1):H2+2#<->2H#         1.488    0.727    4.751   1.00e+02   2.81e+07   3.58e-06 
2    :    7.6456221810802338e-22     3.4254049311684516e-24     7.6113681317685487e-22     4.4802173715108732e-03    (2):N2+2#<->2N#         4.760    3.704    4.751   3.16e-23   1.73e+05   1.82e-28 
3    :    6.5366366079958501e-14     6.5366364557684878e-14     1.5222736263537097e-21     9.9999997671166818e-01    (3):N#+H#<->NH#+#       1.360   -0.345    4.751   9.12e+02   2.38e+00   3.83e+02 
4    :    2.5814865229858974e-12     2.5814865214636237e-12     1.5222736263537097e-21     9.9999999941031126e-01    (4):NH#+H#<->NH2#+#     1.254   -0.945    4.751   5.74e+03   4.81e-04   1.19e+07 
5    :    4.8633623111041651e-09     4.8633623111026431e-09     1.5222736263537097e-21     9.9999999999968703e-01    (5):NH2#+H#<->NH3+2#    1.523   -1.341    4.751   5.53e+01   5.02e-09   1.10e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.2834104395305648e-21	   -7.6113681317685487e-22	    1.5222736263537097e-21	
Eapp : 	                     4.751	                     4.751	                     4.751	

Elapsed time: 00:00:04.944. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-8.19e-28	-8.19e-28	-8.19e-28	-8.19e-28	-8.19e-28	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.10e-10	2.10e-10	2.10e-10	2.10e-10	2.10e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
5.31e-12	5.31e-12	5.31e-12	5.31e-12	5.31e-12	
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
2.82e-15	2.82e-15	2.82e-15	2.82e-15	2.82e-15	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.19e-28	-8.19e-28	-8.19e-28		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.10e-10	 2.10e-10	 2.10e-10		(3):N#+H#<->NH#+#   
   5.31e-12	 5.31e-12	 5.31e-12		(4):NH#+H#<->NH2#+# 
   2.82e-15	 2.82e-15	 2.82e-15		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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-02	-3.22e-02	-3.22e-02	-3.22e-02	-3.22e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-8.89e-15	-8.89e-15	-8.89e-15	-8.89e-15	-8.89e-15	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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-14	-5.58e-14	-5.58e-14	-5.58e-14	-5.58e-14	
Calculate the degree of rate control of intermediate of species (Q_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
-1.09e-08	-1.09e-08	-1.09e-08	-1.09e-08	-1.09e-08	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
  -0.03	  -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
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.22e-02	-3.22e-02	-3.22e-02		Q_H  
  -8.89e-15	-8.89e-15	-8.89e-15		Q_N  
  -5.58e-14	-5.58e-14	-5.58e-14		Q_NH 
  -1.09e-08	-1.09e-08	-1.09e-08		Q_NH2
  -1.97e+00	-1.97e+00	-1.97e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.97	  -1.97	  -1.97		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
2.62e-03	2.62e-03	2.62e-03	2.62e-03	2.62e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.62e-03	 2.62e-03	 2.62e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   109/  401; Percent :  27.18%; Used Time :      00:03:20; Left Time :      00:09:09

D:\CATKINAS\Examples/result_curve/par1/data311.mat

Run the sample 312 now @ E1/eV: 1.11 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.413    0.760   -0.347    1.490    0.760    0.730    9.76e+01   2.87e+07   3.40e-06    TST     TST
(2):N2+2#<->2N#         3.272    1.052    2.220    4.776    1.052    3.724    2.41e-23   1.87e+05   1.29e-28    TST     TST
(3):N#+H#<->NH#+#       1.360    1.706   -0.346    1.360    1.706   -0.346    9.19e+02   2.34e+00   3.93e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.252    2.201   -0.950    1.252    2.201   -0.950    5.93e+03   4.60e-04   1.29e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.520    1.294    0.227    1.520    2.870   -1.349    5.79e+01   4.54e-09   1.28e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.101. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.423
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
Q_H      =   1.5711447068e-02
Q_N      =   3.7425312868e-15
Q_NH     =   2.3497981232e-14
Q_NH2    =   4.8358388668e-09
Q_v      =   9.8428854810e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.0932851425807230e+03     7.0932851425807230e+03     1.7463070383319157e-21     1.0000000000000000e+00    (1):H2+2#<->2H#         1.490    0.730    4.767   9.76e+01   2.87e+07   3.40e-06 
2    :    5.8472202788809203e-22     2.6196817774535374e-24     5.8210234611063855e-22     4.4802173554421131e-03    (2):N2+2#<->2N#         4.776    3.724    4.767   2.41e-23   1.87e+05   1.29e-28 
3    :    5.4015003362429695e-14     5.4015002198225003e-14     1.1642046922212771e-21     9.9999997844664223e-01    (3):N#+H#<->NH#+#       1.360   -0.346    4.767   9.19e+02   2.34e+00   3.93e+02 
4    :    2.1907846444756157e-12     2.1907846433114106e-12     1.1642046922212771e-21     9.9999999946859008e-01    (4):NH#+H#<->NH2#+#     1.252   -0.950    4.767   5.93e+03   4.60e-04   1.29e+07 
5    :    4.3992026305945061e-09     4.3992026305933414e-09     1.1642046922212771e-21     9.9999999999973532e-01    (5):NH2#+H#<->NH3+2#    1.520   -1.349    4.767   5.79e+01   4.54e-09   1.28e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.7463070383319157e-21	   -5.8210234611063855e-22	    1.1642046922212771e-21	
Eapp : 	                     4.767	                     4.767	                     4.767	

Elapsed time: 00:00:04.910. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-5.44e-28	-5.44e-28	-5.44e-28	-5.44e-28	-5.44e-28	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.052. 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-10	1.94e-10	1.94e-10	1.94e-10	1.94e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.78e-12	4.78e-12	4.78e-12	4.78e-12	4.78e-12	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.38e-15	2.38e-15	2.38e-15	2.38e-15	2.38e-15	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.44e-28	-5.44e-28	-5.44e-28		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.94e-10	 1.94e-10	 1.94e-10		(3):N#+H#<->NH#+#   
   4.78e-12	 4.78e-12	 4.78e-12		(4):NH#+H#<->NH2#+# 
   2.38e-15	 2.38e-15	 2.38e-15		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.14e-02	-3.14e-02	-3.14e-02	-3.14e-02	-3.14e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-7.49e-15	-7.49e-15	-7.49e-15	-7.49e-15	-7.49e-15	
Calculate the degree of rate control of intermediate of species (Q_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
-4.70e-14	-4.70e-14	-4.70e-14	-4.70e-14	-4.70e-14	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-9.67e-09	-9.67e-09	-9.67e-09	-9.67e-09	-9.67e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+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
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.14e-02	-3.14e-02	-3.14e-02		Q_H  
  -7.49e-15	-7.49e-15	-7.49e-15		Q_N  
  -4.70e-14	-4.70e-14	-4.70e-14		Q_NH 
  -9.67e-09	-9.67e-09	-9.67e-09		Q_NH2
  -1.97e+00	-1.97e+00	-1.97e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.97	  -1.97	  -1.97		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
2.21e-03	2.21e-03	2.21e-03	2.21e-03	2.21e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.070. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.21e-03	 2.21e-03	 2.21e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   245/  401; Percent :  61.09%; Used Time :      00:06:49; Left Time :      00:04:26

D:\CATKINAS\Examples/result_curve/par1/data312.mat

Run the sample 313 now @ E1/eV: 1.12 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.414    0.758   -0.344    1.492    0.758    0.733    9.49e+01   2.94e+07   3.23e-06    TST     TST
(2):N2+2#<->2N#         3.287    1.047    2.240    4.791    1.047    3.744    1.84e-23   2.02e+05   9.14e-29    TST     TST
(3):N#+H#<->NH#+#       1.360    1.708   -0.348    1.360    1.708   -0.348    9.25e+02   2.29e+00   4.04e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.250    2.204   -0.954    1.250    2.204   -0.954    6.14e+03   4.40e-04   1.39e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.518    1.300    0.218    1.518    2.876   -1.358    6.06e+01   4.10e-09   1.48e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.176. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.523
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
Q_H      =   1.5316434066e-02
Q_N      =   3.1510443658e-15
Q_NH     =   1.9784251837e-14
Q_NH2    =   4.2877203603e-09
Q_v      =   9.8468356165e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.9034237285271311e+03     6.9034237285271311e+03     1.3355133699957513e-21     1.0000000000000000e+00    (1):H2+2#<->2H#         1.492    0.733    4.783   9.49e+01   2.94e+07   3.23e-06 
2    :    4.4717456256137230e-22     2.0034392294551722e-24     4.4517112333191709e-22     4.4802173405832117e-03    (2):N2+2#<->2N#         4.791    3.744    4.783   1.84e-23   2.02e+05   9.14e-29 
3    :    4.4633966874516357e-14     4.4633965984174113e-14     8.9034224666383417e-22     9.9999998005236124e-01    (3):N#+H#<->NH#+#       1.360   -0.348    4.783   9.25e+02   2.29e+00   4.04e+02 
4    :    1.8591761008730248e-12     1.8591760999826825e-12     8.9034224666383417e-22     9.9999999952110930e-01    (4):NH#+H#<->NH2#+#     1.250   -0.954    4.783   6.14e+03   4.40e-04   1.39e+07 
5    :    3.9792600473384816e-09     3.9792600473375908e-09     8.9034224666383417e-22     9.9999999999977629e-01    (5):NH2#+H#<->NH3+2#    1.518   -1.358    4.783   6.06e+01   4.10e-09   1.48e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3355133699957513e-21	   -4.4517112333191709e-22	    8.9034224666383417e-22	
Eapp : 	                     4.783	                     4.783	                     4.783	

Elapsed time: 00:00:04.922. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-3.51e-28	-3.51e-28	-3.51e-28	-3.51e-28	-3.51e-28	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.80e-10	1.80e-10	1.80e-10	1.80e-10	1.80e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.31e-12	4.31e-12	4.31e-12	4.31e-12	4.31e-12	
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
2.01e-15	2.01e-15	2.01e-15	2.01e-15	2.01e-15	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.51e-28	-3.51e-28	-3.51e-28		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.80e-10	 1.80e-10	 1.80e-10		(3):N#+H#<->NH#+#   
   4.31e-12	 4.31e-12	 4.31e-12		(4):NH#+H#<->NH2#+# 
   2.01e-15	 2.01e-15	 2.01e-15		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-6.30e-15	-6.30e-15	-6.30e-15	-6.30e-15	-6.30e-15	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.96e-14	-3.96e-14	-3.96e-14	-3.96e-14	-3.96e-14	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.58e-09	-8.58e-09	-8.58e-09	-8.58e-09	-8.58e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+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
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.06e-02	-3.06e-02	-3.06e-02		Q_H  
  -6.30e-15	-6.30e-15	-6.30e-15		Q_N  
  -3.96e-14	-3.96e-14	-3.96e-14		Q_NH 
  -8.58e-09	-8.58e-09	-8.58e-09		Q_NH2
  -1.97e+00	-1.97e+00	-1.97e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.97	  -1.97	  -1.97		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.82e-03	1.82e-03	1.82e-03	1.82e-03	1.82e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.82e-03	 1.82e-03	 1.82e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   226/  401; Percent :  56.35%; Used Time :      00:06:22; Left Time :      00:05:01

D:\CATKINAS\Examples/result_curve/par1/data313.mat

Run the sample 314 now @ E1/eV: 1.13 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.416    0.757   -0.341    1.493    0.757    0.736    9.23e+01   3.01e+07   3.06e-06    TST     TST
(2):N2+2#<->2N#         3.303    1.043    2.260    4.807    1.043    3.764    1.41e-23   2.18e+05   6.48e-29    TST     TST
(3):N#+H#<->NH#+#       1.359    1.709   -0.349    1.359    1.709   -0.349    9.31e+02   2.25e+00   4.14e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.248    2.206   -0.959    1.248    2.206   -0.959    6.34e+03   4.21e-04   1.51e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.515    1.305    0.209    1.515    2.881   -1.366    6.34e+01   3.71e-09   1.71e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.150. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.483
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
Q_H      =   1.4931201722e-02
Q_N      =   2.6530120000e-15
Q_NH     =   1.6657289304e-14
Q_NH2    =   3.8016900269e-09
Q_v      =   9.8506879448e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.7185086343323219e+03     6.7185086343323219e+03     1.0213324061700188e-21     1.0000000000000000e+00    (1):H2+2#<->2H#         1.493    0.736    4.799   9.23e+01   3.01e+07   3.06e-06 
2    :    3.4197626337052788e-22     1.5321279805215864e-24     3.4044413539000630e-22     4.4802173268427723e-03    (2):N2+2#<->2N#         4.807    3.764    4.799   1.41e-23   2.18e+05   6.48e-29 
3    :    3.6881434301329155e-14     3.6881433620440885e-14     6.8088827078001260e-22     9.9999998153845471e-01    (3):N#+H#<->NH#+#       1.359   -0.349    4.799   9.31e+02   2.25e+00   4.14e+02 
4    :    1.5777297105162832e-12     1.5777297098353948e-12     6.8088827078001260e-22     9.9999999956843799e-01    (4):NH#+H#<->NH2#+#     1.248   -0.959    4.799   6.34e+03   4.21e-04   1.51e+07 
5    :    3.5993320429962531e-09     3.5993320429955724e-09     6.8088827078001260e-22     9.9999999999981082e-01    (5):NH2#+H#<->NH3+2#    1.515   -1.366    4.799   6.34e+01   3.71e-09   1.71e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0213324061700188e-21	   -3.4044413539000630e-22	    6.8088827078001260e-22	
Eapp : 	                     4.799	                     4.799	                     4.799	

Elapsed time: 00:00:05.130. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-2.17e-28	-2.17e-28	-2.17e-28	-2.17e-28	-2.17e-28	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.052. 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-10	1.66e-10	1.66e-10	1.66e-10	1.66e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.88e-12	3.88e-12	3.88e-12	3.88e-12	3.88e-12	
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
1.70e-15	1.70e-15	1.70e-15	1.70e-15	1.70e-15	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.17e-28	-2.17e-28	-2.17e-28		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.66e-10	 1.66e-10	 1.66e-10		(3):N#+H#<->NH#+#   
   3.88e-12	 3.88e-12	 3.88e-12		(4):NH#+H#<->NH2#+# 
   1.70e-15	 1.70e-15	 1.70e-15		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

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
-2.99e-02	-2.99e-02	-2.99e-02	-2.99e-02	-2.99e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.31e-15	-5.31e-15	-5.31e-15	-5.31e-15	-5.31e-15	
Calculate the degree of rate control of intermediate of species (Q_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
-3.33e-14	-3.33e-14	-3.33e-14	-3.33e-14	-3.33e-14	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-7.60e-09	-7.60e-09	-7.60e-09	-7.60e-09	-7.60e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+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
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.99e-02	-2.99e-02	-2.99e-02		Q_H  
  -5.31e-15	-5.31e-15	-5.31e-15		Q_N  
  -3.33e-14	-3.33e-14	-3.33e-14		Q_NH 
  -7.60e-09	-7.60e-09	-7.60e-09		Q_NH2
  -1.97e+00	-1.97e+00	-1.97e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.97	  -1.97	  -1.97		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
1.43e-03	1.43e-03	1.43e-03	1.43e-03	1.43e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.43e-03	 1.43e-03	 1.43e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   146/  401; Percent :  36.40%; Used Time :      00:04:17; Left Time :      00:07:38

D:\CATKINAS\Examples/result_curve/par1/data314.mat

Run the sample 315 now @ E1/eV: 1.14 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.417    0.755   -0.338    1.495    0.755    0.739    8.98e+01   3.09e+07   2.91e-06    TST     TST
(2):N2+2#<->2N#         3.318    1.038    2.280    4.823    1.038    3.784    1.08e-23   2.35e+05   4.59e-29    TST     TST
(3):N#+H#<->NH#+#       1.359    1.710   -0.351    1.359    1.710   -0.351    9.37e+02   2.21e+00   4.25e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.246    2.209   -0.963    1.246    2.209   -0.963    6.56e+03   4.03e-04   1.63e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.512    1.311    0.201    1.512    2.887   -1.375    6.64e+01   3.35e-09   1.98e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.158. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^15513. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.461
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
Q_H      =   1.4555515350e-02
Q_N      =   2.2336732201e-15
Q_NH     =   1.4024414925e-14
Q_NH2    =   3.3707200172e-09
Q_v      =   9.8544448128e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.5384179992315612e+03     6.5384179992315612e+03     7.8104748264011872e-22     1.0000000000000000e+00    (1):H2+2#<->2H#         1.495    0.739    4.815   8.98e+01   3.09e+07   2.91e-06 
2    :    2.6152083103525105e-22     1.1716701552114548e-24     2.6034916088003957e-22     4.4802173141363357e-03    (2):N2+2#<->2N#         4.823    3.784    4.815   1.08e-23   2.35e+05   4.59e-29 
3    :    3.0474849593045370e-14     3.0474849072347045e-14     5.2069832176007914e-22     9.9999998291383452e-01    (3):N#+H#<->NH#+#       1.359   -0.351    4.815   9.37e+02   2.21e+00   4.25e+02 
4    :    1.3388629786689056e-12     1.3388629781482071e-12     5.2069832176007914e-22     9.9999999961108921e-01    (4):NH#+H#<->NH2#+#     1.246   -0.963    4.815   6.56e+03   4.03e-04   1.63e+07 
5    :    3.2556143725507429e-09     3.2556143725502221e-09     5.2069832176007914e-22     9.9999999999984002e-01    (5):NH2#+H#<->NH3+2#    1.512   -1.375    4.815   6.64e+01   3.35e-09   1.98e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.8104748264011872e-22	   -2.6034916088003957e-22	    5.2069832176007914e-22	
Eapp : 	                     4.815	                     4.815	                     4.815	

Elapsed time: 00:00:04.874. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-1.26e-28	-1.26e-28	-1.26e-28	-1.26e-28	-1.26e-28	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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
1.54e-10	1.54e-10	1.54e-10	1.54e-10	1.54e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.50e-12	3.50e-12	3.50e-12	3.50e-12	3.50e-12	
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
1.44e-15	1.44e-15	1.44e-15	1.44e-15	1.44e-15	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.26e-28	-1.26e-28	-1.26e-28		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.54e-10	 1.54e-10	 1.54e-10		(3):N#+H#<->NH#+#   
   3.50e-12	 3.50e-12	 3.50e-12		(4):NH#+H#<->NH2#+# 
   1.44e-15	 1.44e-15	 1.44e-15		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.91e-02	-2.91e-02	-2.91e-02	-2.91e-02	-2.91e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.47e-15	-4.47e-15	-4.47e-15	-4.47e-15	-4.47e-15	
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
-2.80e-14	-2.80e-14	-2.80e-14	-2.80e-14	-2.80e-14	
Calculate the degree of rate control of intermediate of species (Q_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
-6.74e-09	-6.74e-09	-6.74e-09	-6.74e-09	-6.74e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+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
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.91e-02	-2.91e-02	-2.91e-02		Q_H  
  -4.47e-15	-4.47e-15	-4.47e-15		Q_N  
  -2.80e-14	-2.80e-14	-2.80e-14		Q_NH 
  -6.74e-09	-6.74e-09	-6.74e-09		Q_NH2
  -1.97e+00	-1.97e+00	-1.97e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.97	  -1.97	  -1.97		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
1.05e-03	1.05e-03	1.05e-03	1.05e-03	1.05e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.053. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.05e-03	 1.05e-03	 1.05e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   107/  401; Percent :  26.68%; Used Time :      00:03:19; Left Time :      00:09:17

D:\CATKINAS\Examples/result_curve/par1/data315.mat

Run the sample 316 now @ E1/eV: 1.15 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.419    0.754   -0.335    1.496    0.754    0.742    8.73e+01   3.16e+07   2.76e-06    TST     TST
(2):N2+2#<->2N#         3.334    1.034    2.300    4.838    1.034    3.804    8.23e-24   2.53e+05   3.25e-29    TST     TST
(3):N#+H#<->NH#+#       1.358    1.711   -0.352    1.358    1.711   -0.352    9.44e+02   2.16e+00   4.36e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.244    2.211   -0.968    1.244    2.211   -0.968    6.78e+03   3.86e-04   1.76e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.510    1.317    0.193    1.510    2.893   -1.383    6.94e+01   3.03e-09   2.29e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.124. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.444
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
Q_H      =   1.4189145523e-02
Q_N      =   1.8805976669e-15
Q_NH     =   1.1807583036e-14
Q_NH2    =   2.9885772714e-09
Q_v      =   9.8581085149e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.3630326003671089e+03     6.3630326003671089e+03     5.9728200024257342e-22     1.0000000000000000e+00    (1):H2+2#<->2H#         1.496    0.742    4.831   8.73e+01   3.16e+07   2.76e-06 
2    :    1.9998999873348770e-22     8.9599865262989451e-25     1.9909400008085781e-22     4.4802173023858437e-03    (2):N2+2#<->2N#         4.838    3.804    4.831   8.23e-24   2.53e+05   3.25e-29 
3    :    2.5180653943582484e-14     2.5180653545394482e-14     3.9818800016171561e-22     9.9999998418674907e-01    (3):N#+H#<->NH#+#       1.358   -0.352    4.831   9.44e+02   2.16e+00   4.36e+02 
4    :    1.1361386309612052e-12     1.1361386305630171e-12     3.9818800016171561e-22     9.9999999964952513e-01    (4):NH#+H#<->NH2#+#     1.244   -0.968    4.831   6.78e+03   3.86e-04   1.76e+07 
5    :    2.9446634547375813e-09     2.9446634547371830e-09     3.9818800016171561e-22     9.9999999999986477e-01    (5):NH2#+H#<->NH3+2#    1.510   -1.383    4.831   6.94e+01   3.03e-09   2.29e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.9728200024257342e-22	   -1.9909400008085781e-22	    3.9818800016171561e-22	
Eapp : 	                     4.831	                     4.831	                     4.831	

Elapsed time: 00:00:04.933. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
-6.46e-29	-6.46e-29	-6.46e-29	-6.46e-29	-6.46e-29	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. 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-10	1.42e-10	1.42e-10	1.42e-10	1.42e-10	
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
3.15e-12	3.15e-12	3.15e-12	3.15e-12	3.15e-12	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.22e-15	1.22e-15	1.22e-15	1.22e-15	1.22e-15	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.46e-29	-6.46e-29	-6.46e-29		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.42e-10	 1.42e-10	 1.42e-10		(3):N#+H#<->NH#+#   
   3.15e-12	 3.15e-12	 3.15e-12		(4):NH#+H#<->NH2#+# 
   1.22e-15	 1.22e-15	 1.22e-15		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

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
-2.84e-02	-2.84e-02	-2.84e-02	-2.84e-02	-2.84e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-15	-3.76e-15	-3.76e-15	-3.76e-15	-3.76e-15	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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-14	-2.36e-14	-2.36e-14	-2.36e-14	-2.36e-14	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-5.98e-09	-5.98e-09	-5.98e-09	-5.98e-09	-5.98e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+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
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.84e-02	-2.84e-02	-2.84e-02		Q_H  
  -3.76e-15	-3.76e-15	-3.76e-15		Q_N  
  -2.36e-14	-2.36e-14	-2.36e-14		Q_NH 
  -5.98e-09	-5.98e-09	-5.98e-09		Q_NH2
  -1.97e+00	-1.97e+00	-1.97e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.97	  -1.97	  -1.97		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
6.88e-04	6.88e-04	6.88e-04	6.88e-04	6.88e-04	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.88e-04	 6.88e-04	 6.88e-04		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   248/  401; Percent :  61.84%; Used Time :      00:06:52; Left Time :      00:04:19

D:\CATKINAS\Examples/result_curve/par1/data316.mat

Run the sample 317 now @ E1/eV: 1.16 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.421    0.753   -0.332    1.498    0.753    0.745    8.49e+01   3.24e+07   2.62e-06    TST     TST
(2):N2+2#<->2N#         3.350    1.030    2.320    4.854    1.030    3.824    6.29e-24   2.73e+05   2.30e-29    TST     TST
(3):N#+H#<->NH#+#       1.358    1.712   -0.354    1.358    1.712   -0.354    9.50e+02   2.12e+00   4.48e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.242    2.214   -0.972    1.242    2.214   -0.972    7.01e+03   3.69e-04   1.90e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.507    1.323    0.184    1.507    2.899   -1.392    7.27e+01   2.74e-09   2.65e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.262. Time's up, return with the residue |dy/dt| ~= 10^-0190, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.590
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
Q_H      =   1.3831867976e-02
Q_N      =   1.5833177647e-15
Q_NH     =   9.9410715699e-15
Q_NH2    =   2.6497337308e-09
Q_v      =   9.8616812937e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.1922358151878962e+03     6.1922358151878962e+03     4.5674446048811092e-22     1.0000000000000000e+00    (1):H2+2#<->2H#         1.498    0.745    4.846   8.49e+01   3.24e+07   2.62e-06 
2    :    1.5293332803675684e-22     6.8517454071984957e-25     1.5224815349603698e-22     4.4802172915191577e-03    (2):N2+2#<->2N#         4.854    3.824    4.846   6.29e-24   2.73e+05   2.30e-29 
3    :    2.0805794764969308e-14     2.0805794460472999e-14     3.0449630699207396e-22     9.9999998536483170e-01    (3):N#+H#<->NH#+#       1.358   -0.354    4.846   9.50e+02   2.12e+00   4.48e+02 
4    :    9.6409180844436640e-13     9.6409180813987002e-13     3.0449630699207396e-22     9.9999999968416253e-01    (4):NH#+H#<->NH2#+#     1.242   -0.972    4.846   7.01e+03   3.69e-04   1.90e+07 
5    :    2.6633622981658441e-09     2.6633622981655397e-09     3.0449630699207396e-22     9.9999999999988565e-01    (5):NH2#+H#<->NH3+2#    1.507   -1.392    4.846   7.27e+01   2.74e-09   2.65e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.5674446048811092e-22	   -1.5224815349603698e-22	    3.0449630699207396e-22	
Eapp : 	                     4.846	                     4.846	                     4.846	

Elapsed time: 00:00:05.282. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.049. 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-29	-2.44e-29	-2.44e-29	-2.44e-29	-2.44e-29	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.32e-10	1.32e-10	1.32e-10	1.32e-10	1.32e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.84e-12	2.84e-12	2.84e-12	2.84e-12	2.84e-12	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.03e-15	1.03e-15	1.03e-15	1.03e-15	1.03e-15	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.44e-29	-2.44e-29	-2.44e-29		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.32e-10	 1.32e-10	 1.32e-10		(3):N#+H#<->NH#+#   
   2.84e-12	 2.84e-12	 2.84e-12		(4):NH#+H#<->NH2#+# 
   1.03e-15	 1.03e-15	 1.03e-15		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.77e-02	-2.77e-02	-2.77e-02	-2.77e-02	-2.77e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-15	-3.17e-15	-3.17e-15	-3.17e-15	-3.17e-15	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.99e-14	-1.99e-14	-1.99e-14	-1.99e-14	-1.99e-14	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-5.30e-09	-5.30e-09	-5.30e-09	-5.30e-09	-5.30e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+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
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.77e-02	-2.77e-02	-2.77e-02		Q_H  
  -3.17e-15	-3.17e-15	-3.17e-15		Q_N  
  -1.99e-14	-1.99e-14	-1.99e-14		Q_NH 
  -5.30e-09	-5.30e-09	-5.30e-09		Q_NH2
  -1.97e+00	-1.97e+00	-1.97e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.97	  -1.97	  -1.97		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
3.31e-04	3.31e-04	3.31e-04	3.31e-04	3.31e-04	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
   0.00	   0.00	   0.00	   0.00	   0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.31e-04	 3.31e-04	 3.31e-04		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   279/  401; Percent :  69.57%; Used Time :      00:07:41; Left Time :      00:03:25

D:\CATKINAS\Examples/result_curve/par1/data317.mat

Run the sample 318 now @ E1/eV: 1.17 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.422    0.751   -0.329    1.500    0.751    0.748    8.26e+01   3.31e+07   2.49e-06    TST     TST
(2):N2+2#<->2N#         3.365    1.025    2.340    4.869    1.025    3.844    4.81e-24   2.95e+05   1.63e-29    TST     TST
(3):N#+H#<->NH#+#       1.358    1.713   -0.355    1.358    1.713   -0.355    9.56e+02   2.08e+00   4.59e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.240    2.217   -0.977    1.240    2.217   -0.977    7.25e+03   3.53e-04   2.05e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.504    1.329    0.175    1.504    2.905   -1.400    7.60e+01   2.48e-09   3.07e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.133. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.444
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
Q_H      =   1.3483463503e-02
Q_N      =   1.3330189180e-15
Q_NH     =   8.3695369171e-15
Q_NH2    =   2.3492866789e-09
Q_v      =   9.8651653415e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    6.0259135832382517e+03     6.0259135832382517e+03     3.4926834335008108e-22     1.0000000000000000e+00    (1):H2+2#<->2H#         1.500    0.748    4.862   8.26e+01   3.31e+07   2.49e-06 
2    :    1.1694672786789878e-22     5.2394675120508284e-25     1.1642278111669370e-22     4.4802172814696027e-03    (2):N2+2#<->2N#         4.869    3.844    4.862   4.81e-24   2.95e+05   1.63e-29 
3    :    1.7190705066011069e-14     1.7190704833165508e-14     2.3284556223338740e-22     9.9999998645514765e-01    (3):N#+H#<->NH#+#       1.358   -0.355    4.862   9.56e+02   2.08e+00   4.59e+02 
4    :    8.1808330950046243e-13     8.1808330926761685e-13     2.3284556223338740e-22     9.9999999971537668e-01    (4):NH#+H#<->NH2#+#     1.240   -0.977    4.862   7.25e+03   3.53e-04   2.05e+07 
5    :    2.4088896325943318e-09     2.4088896325940989e-09     2.3284556223338740e-22     9.9999999999990330e-01    (5):NH2#+H#<->NH3+2#    1.504   -1.400    4.862   7.60e+01   2.48e-09   3.07e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.4926834335008108e-22	   -1.1642278111669370e-22	    2.3284556223338740e-22	
Eapp : 	                     4.862	                     4.862	                     4.862	

Elapsed time: 00:00:04.769. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.02e-30	1.02e-30	1.02e-30	1.02e-30	1.02e-30	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.059. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.22e-10	1.22e-10	1.22e-10	1.22e-10	1.22e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.56e-12	2.56e-12	2.56e-12	2.56e-12	2.56e-12	
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
8.70e-16	8.70e-16	8.70e-16	8.70e-16	8.70e-16	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.02e-30	 1.02e-30	 1.02e-30		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.22e-10	 1.22e-10	 1.22e-10		(3):N#+H#<->NH#+#   
   2.56e-12	 2.56e-12	 2.56e-12		(4):NH#+H#<->NH2#+# 
   8.70e-16	 8.70e-16	 8.70e-16		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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-02	-2.70e-02	-2.70e-02	-2.70e-02	-2.70e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.67e-15	-2.67e-15	-2.67e-15	-2.67e-15	-2.67e-15	
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
-1.67e-14	-1.67e-14	-1.67e-14	-1.67e-14	-1.67e-14	
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
-4.70e-09	-4.70e-09	-4.70e-09	-4.70e-09	-4.70e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+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
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.70e-02	-2.70e-02	-2.70e-02		Q_H  
  -2.67e-15	-2.67e-15	-2.67e-15		Q_N  
  -1.67e-14	-1.67e-14	-1.67e-14		Q_NH 
  -4.70e-09	-4.70e-09	-4.70e-09		Q_NH2
  -1.97e+00	-1.97e+00	-1.97e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.97	  -1.97	  -1.97		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.77e-05	-1.77e-05	-1.77e-05	-1.77e-05	-1.77e-05	
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: 00:00:00.045. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.77e-05	-1.77e-05	-1.77e-05		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   292/  401; Percent :  72.81%; Used Time :      00:08:02; Left Time :      00:03:03

D:\CATKINAS\Examples/result_curve/par1/data318.mat

Run the sample 319 now @ E1/eV: 1.18 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.424    0.750   -0.326    1.501    0.750    0.751    8.03e+01   3.39e+07   2.37e-06    TST     TST
(2):N2+2#<->2N#         3.381    1.021    2.360    4.885    1.021    3.864    3.67e-24   3.18e+05   1.15e-29    TST     TST
(3):N#+H#<->NH#+#       1.357    1.714   -0.357    1.357    1.714   -0.357    9.63e+02   2.04e+00   4.71e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.238    2.219   -0.981    1.238    2.219   -0.981    7.50e+03   3.38e-04   2.22e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.502    1.335    0.167    1.502    2.911   -1.409    7.96e+01   2.24e-09   3.56e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.142. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.465
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
Q_H      =   1.3143717863e-02
Q_N      =   1.1222785868e-15
Q_NH     =   7.0463756707e-15
Q_NH2    =   2.0828880735e-09
Q_v      =   9.8685628005e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.8639543674250444e+03     5.8639543674250444e+03     2.6707757864290891e-22     1.0000000000000000e+00    (1):H2+2#<->2H#         1.501    0.751    4.878   8.03e+01   3.39e+07   2.37e-06 
2    :    8.9426509741169061e-23     4.0065019353276104e-25     8.9025859547636299e-23     4.4802172721755537e-03    (2):N2+2#<->2N#         4.885    3.864    4.878   3.67e-24   3.18e+05   1.15e-29 
3    :    1.4203498807713267e-14     1.4203498629661549e-14     1.7805171909527260e-22     9.9999998746423524e-01    (3):N#+H#<->NH#+#       1.357   -0.357    4.878   9.63e+02   2.04e+00   4.71e+02 
4    :    6.9417495739951871e-13     6.9417495722146708e-13     1.7805171909527260e-22     9.9999999974350595e-01    (4):NH#+H#<->NH2#+#     1.238   -0.981    4.878   7.50e+03   3.38e-04   2.22e+07 
5    :    2.1786919455112670e-09     2.1786919455110892e-09     1.7805171909527260e-22     9.9999999999991829e-01    (5):NH2#+H#<->NH3+2#    1.502   -1.409    4.878   7.96e+01   2.24e-09   3.56e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.6707757864290891e-22	   -8.9025859547636299e-23	    1.7805171909527260e-22	
Eapp : 	                     4.878	                     4.878	                     4.878	

Elapsed time: 00:00:04.950. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.63e-29	1.63e-29	1.63e-29	1.63e-29	1.63e-29	
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
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: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.13e-10	1.13e-10	1.13e-10	1.13e-10	1.13e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.31e-12	2.31e-12	2.31e-12	2.31e-12	2.31e-12	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
7.36e-16	7.36e-16	7.36e-16	7.36e-16	7.36e-16	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.63e-29	 1.63e-29	 1.63e-29		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.13e-10	 1.13e-10	 1.13e-10		(3):N#+H#<->NH#+#   
   2.31e-12	 2.31e-12	 2.31e-12		(4):NH#+H#<->NH2#+# 
   7.36e-16	 7.36e-16	 7.36e-16		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-2.24e-15	-2.24e-15	-2.24e-15	-2.24e-15	-2.24e-15	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.41e-14	-1.41e-14	-1.41e-14	-1.41e-14	-1.41e-14	
Calculate the degree of rate control of intermediate of species (Q_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
-4.17e-09	-4.17e-09	-4.17e-09	-4.17e-09	-4.17e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+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
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.63e-02	-2.63e-02	-2.63e-02		Q_H  
  -2.24e-15	-2.24e-15	-2.24e-15		Q_N  
  -1.41e-14	-1.41e-14	-1.41e-14		Q_NH 
  -4.17e-09	-4.17e-09	-4.17e-09		Q_NH2
  -1.97e+00	-1.97e+00	-1.97e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.97	  -1.97	  -1.97		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-3.57e-04	-3.57e-04	-3.57e-04	-3.57e-04	-3.57e-04	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.57e-04	-3.57e-04	-3.57e-04		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :    59/  401; Percent :  14.71%; Used Time :      00:02:05; Left Time :      00:12:22

D:\CATKINAS\Examples/result_curve/par1/data319.mat

Run the sample 320 now @ E1/eV: 1.19 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.426    0.749   -0.323    1.503    0.749    0.754    7.81e+01   3.48e+07   2.25e-06    TST     TST
(2):N2+2#<->2N#         3.396    1.016    2.380    4.901    1.016    3.884    2.81e-24   3.43e+05   8.18e-30    TST     TST
(3):N#+H#<->NH#+#       1.357    1.715   -0.358    1.357    1.715   -0.358    9.69e+02   2.00e+00   4.84e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.236    2.222   -0.986    1.236    2.222   -0.986    7.75e+03   3.23e-04   2.40e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.499    1.341    0.159    1.499    2.917   -1.417    8.33e+01   2.02e-09   4.12e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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^-0195, |dlog(y)/dt| ~= 10^15544. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.508
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
Q_H      =   1.2812421682e-02
Q_N      =   9.4484652831e-16
Q_NH     =   5.9323448512e-15
Q_NH2    =   1.8466818539e-09
Q_v      =   9.8718757647e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.7062491148473282e+03     5.7062491148473282e+03     2.0422462104856531e-22     1.0000000000000000e+00    (1):H2+2#<->2H#         1.503    0.754    4.894   7.81e+01   3.48e+07   2.25e-06 
2    :    6.8381236479033419e-23     3.0636279617831553e-25     6.8074873682855098e-23     4.4802172635800526e-03    (2):N2+2#<->2N#         4.901    3.884    4.894   2.81e-24   3.43e+05   8.18e-30 
3    :    1.1735171792494877e-14     1.1735171656345131e-14     1.3614974736571020e-22     9.9999998839814619e-01    (3):N#+H#<->NH#+#       1.357   -0.358    4.894   9.69e+02   2.00e+00   4.84e+02 
4    :    5.8902376178145116e-13     5.8902376164530139e-13     1.3614974736571020e-22     9.9999999976885523e-01    (4):NH#+H#<->NH2#+#     1.236   -0.986    4.894   7.75e+03   3.23e-04   2.40e+07 
5    :    1.9704581520254618e-09     1.9704581520253253e-09     1.3614974736571020e-22     9.9999999999993094e-01    (5):NH2#+H#<->NH3+2#    1.499   -1.417    4.894   8.33e+01   2.02e-09   4.12e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0422462104856531e-22	   -6.8074873682855098e-23	    1.3614974736571020e-22	
Eapp : 	                     4.894	                     4.894	                     4.894	

Elapsed time: 00:00:05.025. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.46e-29	2.46e-29	2.46e-29	2.46e-29	2.46e-29	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.052. 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-10	1.04e-10	1.04e-10	1.04e-10	1.04e-10	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.08e-12	2.08e-12	2.08e-12	2.08e-12	2.08e-12	
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
6.22e-16	6.22e-16	6.22e-16	6.22e-16	6.22e-16	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.46e-29	 2.46e-29	 2.46e-29		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.04e-10	 1.04e-10	 1.04e-10		(3):N#+H#<->NH#+#   
   2.08e-12	 2.08e-12	 2.08e-12		(4):NH#+H#<->NH2#+# 
   6.22e-16	 6.22e-16	 6.22e-16		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.56e-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.89e-15	-1.89e-15	-1.89e-15	-1.89e-15	-1.89e-15	
Calculate the degree of rate control of intermediate of species (Q_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
-1.19e-14	-1.19e-14	-1.19e-14	-1.19e-14	-1.19e-14	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.69e-09	-3.69e-09	-3.69e-09	-3.69e-09	-3.69e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+00	-1.97e+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
  -1.97	  -1.97	  -1.97	  -1.97	  -1.97		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.56e-02	-2.56e-02	-2.56e-02		Q_H  
  -1.89e-15	-1.89e-15	-1.89e-15		Q_N  
  -1.19e-14	-1.19e-14	-1.19e-14		Q_NH 
  -3.69e-09	-3.69e-09	-3.69e-09		Q_NH2
  -1.97e+00	-1.97e+00	-1.97e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.03	  -0.03	  -0.03		Q_H
  -1.97	  -1.97	  -1.97		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
-6.89e-04	-6.89e-04	-6.89e-04	-6.89e-04	-6.89e-04	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.89e-04	-6.89e-04	-6.89e-04		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :    84/  401; Percent :  20.94%; Used Time :      00:02:42; Left Time :      00:10:25

D:\CATKINAS\Examples/result_curve/par1/data320.mat

Run the sample 321 now @ E1/eV: 1.2 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.427    0.747   -0.320    1.505    0.747    0.757    7.59e+01   3.56e+07   2.13e-06    TST     TST
(2):N2+2#<->2N#         3.412    1.012    2.400    4.916    1.012    3.904    2.14e-24   3.70e+05   5.79e-30    TST     TST
(3):N#+H#<->NH#+#       1.356    1.716   -0.360    1.356    1.716   -0.360    9.76e+02   1.97e+00   4.96e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.234    2.224   -0.990    1.234    2.224   -0.990    8.01e+03   3.09e-04   2.59e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.496    1.347    0.150    1.496    2.922   -1.426    8.72e+01   1.83e-09   4.77e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.097. Time's up, return with the residue |dy/dt| ~= 10^-0201, |dlog(y)/dt| ~= 10^16574. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.432
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
Q_H      =   1.2489370360e-02
Q_N      =   7.9545971792e-16
Q_NH     =   4.9943998572e-15
Q_NH2    =   1.6372483267e-09
Q_v      =   9.8751062800e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.5526912172675056e+03     5.5526912172675056e+03     1.5616058158077707e-22     1.0000000000000000e+00    (1):H2+2#<->2H#         1.505    0.757    4.910   7.59e+01   3.56e+07   2.13e-06 
2    :    5.2287787842945059e-23     2.3426064935270647e-25     5.2053527193592355e-23     4.4802172556304490e-03    (2):N2+2#<->2N#         4.916    3.904    4.910   2.14e-24   3.70e+05   5.79e-30 
3    :    9.6956340325523636e-15     9.6956339284453092e-15     1.0410705438718471e-22     9.9999998926248101e-01    (3):N#+H#<->NH#+#       1.356   -0.360    4.910   9.76e+02   1.97e+00   4.96e+02 
4    :    4.9979204335048237e-13     4.9979204324637525e-13     1.0410705438718471e-22     9.9999999979169929e-01    (4):NH#+H#<->NH2#+#     1.234   -0.990    4.910   8.01e+03   3.09e-04   2.59e+07 
5    :    1.7820966513709826e-09     1.7820966513708784e-09     1.0410705438718471e-22     9.9999999999994160e-01    (5):NH2#+H#<->NH3+2#    1.496   -1.426    4.910   8.72e+01   1.83e-09   4.77e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5616058158077707e-22	   -5.2053527193592355e-23	    1.0410705438718471e-22	
Eapp : 	                     4.910	                     4.910	                     4.910	

Elapsed time: 00:00:04.942. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.85e-29	2.85e-29	2.85e-29	2.85e-29	2.85e-29	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.66e-11	9.66e-11	9.66e-11	9.66e-11	9.66e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
1.87e-12	1.87e-12	1.87e-12	1.87e-12	1.87e-12	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
5.26e-16	5.26e-16	5.26e-16	5.26e-16	5.26e-16	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.85e-29	 2.85e-29	 2.85e-29		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   9.66e-11	 9.66e-11	 9.66e-11		(3):N#+H#<->NH#+#   
   1.87e-12	 1.87e-12	 1.87e-12		(4):NH#+H#<->NH2#+# 
   5.26e-16	 5.26e-16	 5.26e-16		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.50e-02	-2.50e-02	-2.50e-02	-2.50e-02	-2.50e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-15	-1.59e-15	-1.59e-15	-1.59e-15	-1.59e-15	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-9.99e-15	-9.99e-15	-9.99e-15	-9.99e-15	-9.99e-15	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.27e-09	-3.27e-09	-3.27e-09	-3.27e-09	-3.27e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.50e-02	-2.50e-02	-2.50e-02		Q_H  
  -1.59e-15	-1.59e-15	-1.59e-15		Q_N  
  -9.99e-15	-9.99e-15	-9.99e-15		Q_NH 
  -3.27e-09	-3.27e-09	-3.27e-09		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		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
-1.01e-03	-1.01e-03	-1.01e-03	-1.01e-03	-1.01e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.01e-03	-1.01e-03	-1.01e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   297/  401; Percent :  74.06%; Used Time :      00:08:09; Left Time :      00:02:54

D:\CATKINAS\Examples/result_curve/par1/data321.mat

Run the sample 322 now @ E1/eV: 1.21 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.429    0.746   -0.317    1.506    0.746    0.760    7.38e+01   3.65e+07   2.03e-06    TST     TST
(2):N2+2#<->2N#         3.428    1.008    2.420    4.932    1.008    3.924    1.64e-24   3.99e+05   4.10e-30    TST     TST
(3):N#+H#<->NH#+#       1.356    1.718   -0.361    1.356    1.718   -0.361    9.83e+02   1.93e+00   5.09e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.232    2.227   -0.995    1.232    2.227   -0.995    8.28e+03   2.96e-04   2.80e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.494    1.352    0.141    1.494    2.928   -1.434    9.12e+01   1.65e-09   5.52e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.105. Time's up, return with the residue |dy/dt| ~= 10^-0191, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.463
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
Q_H      =   1.2174363975e-02
Q_N      =   6.6968647607e-16
Q_NH     =   4.2047157986e-15
Q_NH2    =   1.4515548306e-09
Q_v      =   9.8782563457e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.4031764712981740e+03     5.4031764712981740e+03     1.1940639034229143e-22     1.0000000000000000e+00    (1):H2+2#<->2H#         1.506    0.760    4.925   7.38e+01   3.65e+07   2.03e-06 
2    :    3.9981254821556485e-23     1.7912470745933837e-25     3.9802130114097142e-23     4.4802172482780768e-03    (2):N2+2#<->2N#         4.932    3.924    4.925   1.64e-24   3.99e+05   4.10e-30 
3    :    8.0104296452372021e-15     8.0104295656329421e-15     7.9604260228194284e-23     9.9999999006242313e-01    (3):N#+H#<->NH#+#       1.356   -0.361    4.925   9.83e+02   1.93e+00   5.09e+02 
4    :    4.2407111685771405e-13     4.2407111677810978e-13     7.9604260228194284e-23     9.9999999981228560e-01    (4):NH#+H#<->NH2#+#     1.232   -0.995    4.925   8.28e+03   2.96e-04   2.80e+07 
5    :    1.6117145462889444e-09     1.6117145462888647e-09     7.9604260228194284e-23     9.9999999999995060e-01    (5):NH2#+H#<->NH3+2#    1.494   -1.434    4.925   9.12e+01   1.65e-09   5.52e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1940639034229143e-22	   -3.9802130114097142e-23	    7.9604260228194284e-23	
Eapp : 	                     4.925	                     4.925	                     4.925	

Elapsed time: 00:00:04.865. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.93e-29	2.93e-29	2.93e-29	2.93e-29	2.93e-29	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.054. 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-11	8.94e-11	8.94e-11	8.94e-11	8.94e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.69e-12	1.69e-12	1.69e-12	1.69e-12	1.69e-12	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.45e-16	4.45e-16	4.45e-16	4.45e-16	4.45e-16	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.93e-29	 2.93e-29	 2.93e-29		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   8.94e-11	 8.94e-11	 8.94e-11		(3):N#+H#<->NH#+#   
   1.69e-12	 1.69e-12	 1.69e-12		(4):NH#+H#<->NH2#+# 
   4.45e-16	 4.45e-16	 4.45e-16		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.34e-15	-1.34e-15	-1.34e-15	-1.34e-15	-1.34e-15	
Calculate the degree of rate control of intermediate of species (Q_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
-8.41e-15	-8.41e-15	-8.41e-15	-8.41e-15	-8.41e-15	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.90e-09	-2.90e-09	-2.90e-09	-2.90e-09	-2.90e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
  -0.02	  -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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.43e-02	-2.43e-02	-2.43e-02		Q_H  
  -1.34e-15	-1.34e-15	-1.34e-15		Q_N  
  -8.41e-15	-8.41e-15	-8.41e-15		Q_NH 
  -2.90e-09	-2.90e-09	-2.90e-09		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.33e-03	-1.33e-03	-1.33e-03	-1.33e-03	-1.33e-03	
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
-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: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.33e-03	-1.33e-03	-1.33e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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    :   382/  401; Percent :  95.26%; Used Time :      00:10:17; Left Time :      00:00:31

D:\CATKINAS\Examples/result_curve/par1/data322.mat

Run the sample 323 now @ E1/eV: 1.22 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.430    0.744   -0.314    1.508    0.744    0.763    7.18e+01   3.73e+07   1.92e-06    TST     TST
(2):N2+2#<->2N#         3.443    1.003    2.440    4.947    1.003    3.944    1.25e-24   4.31e+05   2.91e-30    TST     TST
(3):N#+H#<->NH#+#       1.356    1.719   -0.363    1.356    1.719   -0.363    9.89e+02   1.89e+00   5.23e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.230    2.229   -0.999    1.230    2.229   -0.999    8.57e+03   2.83e-04   3.03e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.491    1.358    0.133    1.491    2.934   -1.443    9.54e+01   1.49e-09   6.39e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.149. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.473
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
Q_H      =   1.1867207189e-02
Q_N      =   5.6379519653e-16
Q_NH     =   3.5398632891e-15
Q_NH2    =   1.2869119730e-09
Q_v      =   9.8813279152e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.2576030383742054e+03     5.2576030383742054e+03     9.1301252127718582e-23     1.0000000000000000e+00    (1):H2+2#<->2H#         1.508    0.763    4.941   7.18e+01   3.73e+07   1.92e-06 
2    :    3.0570714149858014e-23     1.3696344061848777e-25     3.0433750709239527e-23     4.4802172414779486e-03    (2):N2+2#<->2N#         4.947    3.944    4.941   1.25e-24   4.31e+05   2.91e-30 
3    :    6.6180252246183555e-15     6.6180251637508538e-15     6.0867501418479054e-23     9.9999999080276980e-01    (3):N#+H#<->NH#+#       1.356   -0.363    4.941   9.89e+02   1.89e+00   5.23e+02 
4    :    3.5981648928748951e-13     3.5981648922662201e-13     6.0867501418479054e-23     9.9999999983083743e-01    (4):NH#+H#<->NH2#+#     1.230   -0.999    4.941   8.57e+03   2.83e-04   3.03e+07 
5    :    1.4575988223919718e-09     1.4575988223919110e-09     6.0867501418479054e-23     9.9999999999995826e-01    (5):NH2#+H#<->NH3+2#    1.491   -1.443    4.941   9.54e+01   1.49e-09   6.39e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.1301252127718582e-23	   -3.0433750709239527e-23	    6.0867501418479054e-23	
Eapp : 	                     4.941	                     4.941	                     4.941	

Elapsed time: 00:00:04.959. Try numeric 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
2.84e-29	2.84e-29	2.84e-29	2.84e-29	2.84e-29	
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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.28e-11	8.28e-11	8.28e-11	8.28e-11	8.28e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.52e-12	1.52e-12	1.52e-12	1.52e-12	1.52e-12	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.76e-16	3.76e-16	3.76e-16	3.76e-16	3.76e-16	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.84e-29	 2.84e-29	 2.84e-29		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   8.28e-11	 8.28e-11	 8.28e-11		(3):N#+H#<->NH#+#   
   1.52e-12	 1.52e-12	 1.52e-12		(4):NH#+H#<->NH2#+# 
   3.76e-16	 3.76e-16	 3.76e-16		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.37e-02	-2.37e-02	-2.37e-02	-2.37e-02	-2.37e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.13e-15	-1.13e-15	-1.13e-15	-1.13e-15	-1.13e-15	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-7.08e-15	-7.08e-15	-7.08e-15	-7.08e-15	-7.08e-15	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.57e-09	-2.57e-09	-2.57e-09	-2.57e-09	-2.57e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.37e-02	-2.37e-02	-2.37e-02		Q_H  
  -1.13e-15	-1.13e-15	-1.13e-15		Q_N  
  -7.08e-15	-7.08e-15	-7.08e-15		Q_NH 
  -2.57e-09	-2.57e-09	-2.57e-09		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.63e-03	-1.63e-03	-1.63e-03	-1.63e-03	-1.63e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.63e-03	-1.63e-03	-1.63e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   246/  401; Percent :  61.34%; Used Time :      00:06:49; Left Time :      00:04:23

D:\CATKINAS\Examples/result_curve/par1/data323.mat

Run the sample 324 now @ E1/eV: 1.23 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.432    0.743   -0.311    1.509    0.743    0.766    6.98e+01   3.82e+07   1.83e-06    TST     TST
(2):N2+2#<->2N#         3.459    0.999    2.460    4.963    0.999    3.964    9.57e-25   4.65e+05   2.06e-30    TST     TST
(3):N#+H#<->NH#+#       1.355    1.720   -0.364    1.355    1.720   -0.364    9.96e+02   1.86e+00   5.36e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.228    2.232   -1.004    1.228    2.232   -1.004    8.86e+03   2.71e-04   3.27e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.489    1.364    0.125    1.489    2.940   -1.451    9.99e+01   1.35e-09   7.40e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.129. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.442
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
Q_H      =   1.1567709159e-02
Q_N      =   4.7464379433e-16
Q_NH     =   2.9801143295e-15
Q_NH2    =   1.1409348092e-09
Q_v      =   9.8843228970e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    5.1158714045751776e+03     5.1158714045751776e+03     6.9810232322068255e-23     1.0000000000000000e+00    (1):H2+2#<->2H#         1.509    0.766    4.957   6.98e+01   3.82e+07   1.83e-06 
2    :    2.3374801629820454e-23     1.0472418913103331e-25     2.3270077440689417e-23     4.4802172351884779e-03    (2):N2+2#<->2N#         4.963    3.964    4.957   9.57e-25   4.65e+05   2.06e-30 
3    :    5.4675682362281895e-15     5.4675681896880341e-15     4.6540154881378835e-23     9.9999999148796082e-01    (3):N#+H#<->NH#+#       1.355   -0.364    4.957   9.96e+02   1.86e+00   5.36e+02 
4    :    3.0529283764247936e-13     3.0529283759593920e-13     4.6540154881378835e-23     9.9999999984755572e-01    (4):NH#+H#<->NH2#+#     1.228   -1.004    4.957   8.86e+03   2.71e-04   3.27e+07 
5    :    1.3181993035328006e-09     1.3181993035327540e-09     4.6540154881378835e-23     9.9999999999996469e-01    (5):NH2#+H#<->NH3+2#    1.489   -1.451    4.957   9.99e+01   1.35e-09   7.40e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.9810232322068255e-23	   -2.3270077440689417e-23	    4.6540154881378835e-23	
Eapp : 	                     4.957	                     4.957	                     4.957	

Elapsed time: 00:00:04.827. Try numeric 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
2.64e-29	2.64e-29	2.64e-29	2.64e-29	2.64e-29	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.054. 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-11	7.66e-11	7.66e-11	7.66e-11	7.66e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.37e-12	1.37e-12	1.37e-12	1.37e-12	1.37e-12	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.18e-16	3.18e-16	3.18e-16	3.18e-16	3.18e-16	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.64e-29	 2.64e-29	 2.64e-29		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   7.66e-11	 7.66e-11	 7.66e-11		(3):N#+H#<->NH#+#   
   1.37e-12	 1.37e-12	 1.37e-12		(4):NH#+H#<->NH2#+# 
   3.18e-16	 3.18e-16	 3.18e-16		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.31e-02	-2.31e-02	-2.31e-02	-2.31e-02	-2.31e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-9.49e-16	-9.49e-16	-9.49e-16	-9.49e-16	-9.49e-16	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-5.96e-15	-5.96e-15	-5.96e-15	-5.96e-15	-5.96e-15	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.28e-09	-2.28e-09	-2.28e-09	-2.28e-09	-2.28e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.31e-02	-2.31e-02	-2.31e-02		Q_H  
  -9.49e-16	-9.49e-16	-9.49e-16		Q_N  
  -5.96e-15	-5.96e-15	-5.96e-15		Q_NH 
  -2.28e-09	-2.28e-09	-2.28e-09		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.93e-03	-1.93e-03	-1.93e-03	-1.93e-03	-1.93e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.045. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.93e-03	-1.93e-03	-1.93e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   327/  401; Percent :  81.54%; Used Time :      00:08:55; Left Time :      00:02:03

D:\CATKINAS\Examples/result_curve/par1/data324.mat

Run the sample 325 now @ E1/eV: 1.24 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.434    0.742   -0.308    1.511    0.742    0.769    6.79e+01   3.92e+07   1.73e-06    TST     TST
(2):N2+2#<->2N#         3.474    0.994    2.480    4.979    0.994    3.984    7.31e-25   5.01e+05   1.46e-30    TST     TST
(3):N#+H#<->NH#+#       1.355    1.721   -0.366    1.355    1.721   -0.366    1.00e+03   1.82e+00   5.51e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.227    2.235   -1.008    1.227    2.235   -1.008    9.16e+03   2.59e-04   3.54e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.486    1.370    0.116    1.486    2.946   -1.460    1.05e+02   1.22e-09   8.57e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.132. Time's up, return with the residue |dy/dt| ~= 10^-0193, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.441
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
Q_H      =   1.1275683444e-02
Q_N      =   3.9958660451e-16
Q_NH     =   2.5088577602e-15
Q_NH2    =   1.0115084084e-09
Q_v      =   9.8872431554e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.9778843403590690e+03     4.9778843403590690e+03     5.3377077162922808e-23     1.0000000000000000e+00    (1):H2+2#<->2H#         1.511    0.769    4.973   6.79e+01   3.92e+07   1.73e-06 
2    :    1.7872431429528933e-23     8.0072375221331227e-26     1.7792359054307602e-23     4.4802172293712198e-03    (2):N2+2#<->2N#         4.979    3.984    4.973   7.31e-25   5.01e+05   1.46e-30 
3    :    4.5170340192910105e-15     4.5170339837062926e-15     3.5584718108615203e-23     9.9999999212210533e-01    (3):N#+H#<->NH#+#       1.355   -0.366    4.973   1.00e+03   1.82e+00   5.51e+02 
4    :    2.5902729199397817e-13     2.5902729195839345e-13     3.5584718108615203e-23     9.9999999986262178e-01    (4):NH#+H#<->NH2#+#     1.227   -1.008    4.973   9.16e+03   2.59e-04   3.54e+07 
5    :    1.1921132163645650e-09     1.1921132163645294e-09     3.5584718108615203e-23     9.9999999999997014e-01    (5):NH2#+H#<->NH3+2#    1.486   -1.460    4.973   1.05e+02   1.22e-09   8.57e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.3377077162922808e-23	   -1.7792359054307602e-23	    3.5584718108615203e-23	
Eapp : 	                     4.973	                     4.973	                     4.973	

Elapsed time: 00:00:04.871. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.047. 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-29	2.39e-29	2.39e-29	2.39e-29	2.39e-29	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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 barrier of reaction ((3):N#+H#<->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
7.09e-11	7.09e-11	7.09e-11	7.09e-11	7.09e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.24e-12	1.24e-12	1.24e-12	1.24e-12	1.24e-12	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.69e-16	2.69e-16	2.69e-16	2.69e-16	2.69e-16	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.39e-29	 2.39e-29	 2.39e-29		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   7.09e-11	 7.09e-11	 7.09e-11		(3):N#+H#<->NH#+#   
   1.24e-12	 1.24e-12	 1.24e-12		(4):NH#+H#<->NH2#+# 
   2.69e-16	 2.69e-16	 2.69e-16		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-7.99e-16	-7.99e-16	-7.99e-16	-7.99e-16	-7.99e-16	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-5.02e-15	-5.02e-15	-5.02e-15	-5.02e-15	-5.02e-15	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.02e-09	-2.02e-09	-2.02e-09	-2.02e-09	-2.02e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.26e-02	-2.26e-02	-2.26e-02		Q_H  
  -7.99e-16	-7.99e-16	-7.99e-16		Q_N  
  -5.02e-15	-5.02e-15	-5.02e-15		Q_NH 
  -2.02e-09	-2.02e-09	-2.02e-09		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-2.23e-03	-2.23e-03	-2.23e-03	-2.23e-03	-2.23e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.23e-03	-2.23e-03	-2.23e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :    30/  401; Percent :   7.48%; Used Time :      00:01:21; Left Time :      00:17:08

D:\CATKINAS\Examples/result_curve/par1/data325.mat

Run the sample 326 now @ E1/eV: 1.25 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.435    0.740   -0.305    1.513    0.740    0.772    6.60e+01   4.01e+07   1.65e-06    TST     TST
(2):N2+2#<->2N#         3.490    0.990    2.500    4.994    0.990    4.004    5.59e-25   5.41e+05   1.03e-30    TST     TST
(3):N#+H#<->NH#+#       1.354    1.722   -0.367    1.354    1.722   -0.367    1.01e+03   1.79e+00   5.65e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.225    2.237   -1.013    1.225    2.237   -1.013    9.47e+03   2.48e-04   3.82e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.483    1.376    0.108    1.483    2.952   -1.468    1.09e+02   1.10e-09   9.92e+10    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.099. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.410
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
Q_H      =   1.0990947914e-02
Q_N      =   3.3639597850e-16
Q_NH     =   2.1121069929e-15
Q_NH2    =   8.9675730900e-10
Q_v      =   9.8900905119e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.8435468602640913e+03     4.8435468602640913e+03     4.0811637094177785e-23     1.0000000000000000e+00    (1):H2+2#<->2H#         1.513    0.772    4.989   6.60e+01   4.01e+07   1.65e-06 
2    :    1.3665101655195786e-23     6.1222623803191099e-26     1.3603879031392595e-23     4.4802172239906349e-03    (2):N2+2#<->2N#         4.994    4.004    4.989   5.59e-25   5.41e+05   1.03e-30 
3    :    3.7316940723489270e-15     3.7316940451411688e-15     2.7207758062785190e-23     9.9999999270900630e-01    (3):N#+H#<->NH#+#       1.354   -0.367    4.989   1.01e+03   1.79e+00   5.65e+02 
4    :    2.1976977146025604e-13     2.1976977143304829e-13     2.7207758062785190e-23     9.9999999987619881e-01    (4):NH#+H#<->NH2#+#     1.225   -1.013    4.989   9.47e+03   2.48e-04   3.82e+07 
5    :    1.0780712128568273e-09     1.0780712128568000e-09     2.7207758062785190e-23     9.9999999999997480e-01    (5):NH2#+H#<->NH3+2#    1.483   -1.468    4.989   1.09e+02   1.10e-09   9.92e+10 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.0811637094177785e-23	   -1.3603879031392595e-23	    2.7207758062785190e-23	
Eapp : 	                     4.989	                     4.989	                     4.989	

Elapsed time: 00:00:04.899. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.048. 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-29	2.12e-29	2.12e-29	2.12e-29	2.12e-29	
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
6.56e-11	6.56e-11	6.56e-11	6.56e-11	6.56e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.11e-12	1.11e-12	1.11e-12	1.11e-12	1.11e-12	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.27e-16	2.27e-16	2.27e-16	2.27e-16	2.27e-16	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.12e-29	 2.12e-29	 2.12e-29		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.56e-11	 6.56e-11	 6.56e-11		(3):N#+H#<->NH#+#   
   1.11e-12	 1.11e-12	 1.11e-12		(4):NH#+H#<->NH2#+# 
   2.27e-16	 2.27e-16	 2.27e-16		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.20e-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: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-6.73e-16	-6.73e-16	-6.73e-16	-6.73e-16	-6.73e-16	
Calculate the degree of rate control of intermediate of species (Q_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
-4.22e-15	-4.22e-15	-4.22e-15	-4.22e-15	-4.22e-15	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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-09	-1.79e-09	-1.79e-09	-1.79e-09	-1.79e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.20e-02	-2.20e-02	-2.20e-02		Q_H  
  -6.73e-16	-6.73e-16	-6.73e-16		Q_N  
  -4.22e-15	-4.22e-15	-4.22e-15		Q_NH 
  -1.79e-09	-1.79e-09	-1.79e-09		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		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
-2.51e-03	-2.51e-03	-2.51e-03	-2.51e-03	-2.51e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.51e-03	-2.51e-03	-2.51e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   169/  401; Percent :  42.14%; Used Time :      00:04:55; Left Time :      00:06:53

D:\CATKINAS\Examples/result_curve/par1/data326.mat

Run the sample 327 now @ E1/eV: 1.26 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.437    0.739   -0.302    1.514    0.739    0.775    6.42e+01   4.11e+07   1.56e-06    TST     TST
(2):N2+2#<->2N#         3.506    0.986    2.520    5.010    0.986    4.024    4.27e-25   5.84e+05   7.32e-31    TST     TST
(3):N#+H#<->NH#+#       1.354    1.723   -0.369    1.354    1.723   -0.369    1.02e+03   1.75e+00   5.80e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.223    2.240   -1.017    1.223    2.240   -1.017    9.79e+03   2.37e-04   4.13e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.481    1.382    0.099    1.481    2.958   -1.477    1.14e+02   9.96e-10   1.15e+11    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.144. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.518
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
Q_H      =   1.0713324666e-02
Q_N      =   2.8319625870e-16
Q_NH     =   1.7780854615e-15
Q_NH2    =   7.9501842641e-10
Q_v      =   9.8928667454e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.7127661826317208e+03     4.7127661826317208e+03     3.1203759855044599e-23     1.0000000000000000e+00    (1):H2+2#<->2H#         1.514    0.775    5.004   6.42e+01   4.11e+07   1.56e-06 
2    :    1.0448062876218239e-23     4.6809591203372489e-26     1.0401253285014867e-23     4.4802172190138651e-03    (2):N2+2#<->2N#         5.010    4.024    5.004   4.27e-25   5.84e+05   7.32e-31 
3    :    3.0828499529209153e-15     3.0828499321184087e-15     2.0802506570029734e-23     9.9999999325218325e-01    (3):N#+H#<->NH#+#       1.354   -0.369    5.004   1.02e+03   1.75e+00   5.80e+02 
4    :    1.8645930939139041e-13     1.8645930937058791e-13     2.0802506570029734e-23     9.9999999988843402e-01    (4):NH#+H#<->NH2#+#     1.223   -1.017    5.004   9.79e+03   2.37e-04   4.13e+07 
5    :    9.7492471366413246e-10     9.7492471366411158e-10     2.0802506570029734e-23     9.9999999999997868e-01    (5):NH2#+H#<->NH3+2#    1.481   -1.477    5.004   1.14e+02   9.96e-10   1.15e+11 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.1203759855044599e-23	   -1.0401253285014867e-23	    2.0802506570029734e-23	
Eapp : 	                     5.004	                     5.004	                     5.004	

Elapsed time: 00:00:05.041. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.85e-29	1.85e-29	1.85e-29	1.85e-29	1.85e-29	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.059. 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-11	6.07e-11	6.07e-11	6.07e-11	6.07e-11	
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
1.00e-12	1.00e-12	1.00e-12	1.00e-12	1.00e-12	
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
1.92e-16	1.92e-16	1.92e-16	1.92e-16	1.92e-16	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.85e-29	 1.85e-29	 1.85e-29		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.07e-11	 6.07e-11	 6.07e-11		(3):N#+H#<->NH#+#   
   1.00e-12	 1.00e-12	 1.00e-12		(4):NH#+H#<->NH2#+# 
   1.92e-16	 1.92e-16	 1.92e-16		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.14e-02	-2.14e-02	-2.14e-02	-2.14e-02	-2.14e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.66e-16	-5.66e-16	-5.66e-16	-5.66e-16	-5.66e-16	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.56e-15	-3.56e-15	-3.56e-15	-3.56e-15	-3.56e-15	
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
-1.59e-09	-1.59e-09	-1.59e-09	-1.59e-09	-1.59e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.14e-02	-2.14e-02	-2.14e-02		Q_H  
  -5.66e-16	-5.66e-16	-5.66e-16		Q_N  
  -3.56e-15	-3.56e-15	-3.56e-15		Q_NH 
  -1.59e-09	-1.59e-09	-1.59e-09		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-2.79e-03	-2.79e-03	-2.79e-03	-2.79e-03	-2.79e-03	
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: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.79e-03	-2.79e-03	-2.79e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   344/  401; Percent :  85.78%; Used Time :      00:09:20; Left Time :      00:01:34

D:\CATKINAS\Examples/result_curve/par1/data327.mat

Run the sample 328 now @ E1/eV: 1.27 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.439    0.738   -0.299    1.516    0.738    0.778    6.24e+01   4.20e+07   1.48e-06    TST     TST
(2):N2+2#<->2N#         3.521    0.981    2.540    5.025    0.981    4.044    3.26e-25   6.30e+05   5.18e-31    TST     TST
(3):N#+H#<->NH#+#       1.354    1.724   -0.371    1.354    1.724   -0.371    1.02e+03   1.72e+00   5.95e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.221    2.242   -1.022    1.221    2.242   -1.022    1.01e+04   2.27e-04   4.46e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.478    1.388    0.090    1.478    2.964   -1.485    1.20e+02   9.00e-10   1.33e+11    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.151. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.531
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
Q_H      =   1.0442639933e-02
Q_N      =   2.3840817791e-16
Q_NH     =   1.4968775266e-15
Q_NH2    =   7.0481702289e-10
Q_v      =   9.8955735936e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.5854516894003309e+03     4.5854516894003309e+03     2.3857431136811239e-23     1.0000000000000000e+00    (1):H2+2#<->2H#         1.516    0.778    5.020   6.24e+01   4.20e+07   1.48e-06 
2    :    7.9882662134063432e-24     3.5789167802597150e-26     7.9524770456037472e-24     4.4802172144105335e-03    (2):N2+2#<->2N#         5.025    4.044    5.020   3.26e-25   6.30e+05   5.18e-31 
3    :    2.5467867606659164e-15     2.5467867447609624e-15     1.5904954091207494e-23     9.9999999375489368e-01    (3):N#+H#<->NH#+#       1.354   -0.371    5.020   1.02e+03   1.72e+00   5.95e+02 
4    :    1.5819546428523908e-13     1.5819546426933413e-13     1.5904954091207494e-23     9.9999999989946009e-01    (4):NH#+H#<->NH2#+#     1.221   -1.022    5.020   1.01e+04   2.27e-04   4.46e+07 
5    :    8.8163444806538849e-10     8.8163444806537257e-10     1.5904954091207494e-23     9.9999999999998201e-01    (5):NH2#+H#<->NH3+2#    1.478   -1.485    5.020   1.20e+02   9.00e-10   1.33e+11 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.3857431136811239e-23	   -7.9524770456037472e-24	    1.5904954091207494e-23	
Eapp : 	                     5.020	                     5.020	                     5.020	

Elapsed time: 00:00:05.151. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.59e-29	1.59e-29	1.59e-29	1.59e-29	1.59e-29	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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
5.62e-11	5.62e-11	5.62e-11	5.62e-11	5.62e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
9.05e-13	9.05e-13	9.05e-13	9.05e-13	9.05e-13	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.62e-16	1.62e-16	1.62e-16	1.62e-16	1.62e-16	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.59e-29	 1.59e-29	 1.59e-29		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.62e-11	 5.62e-11	 5.62e-11		(3):N#+H#<->NH#+#   
   9.05e-13	 9.05e-13	 9.05e-13		(4):NH#+H#<->NH2#+# 
   1.62e-16	 1.62e-16	 1.62e-16		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.09e-02	-2.09e-02	-2.09e-02	-2.09e-02	-2.09e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.77e-16	-4.77e-16	-4.77e-16	-4.77e-16	-4.77e-16	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.99e-15	-2.99e-15	-2.99e-15	-2.99e-15	-2.99e-15	
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
-1.41e-09	-1.41e-09	-1.41e-09	-1.41e-09	-1.41e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.09e-02	-2.09e-02	-2.09e-02		Q_H  
  -4.77e-16	-4.77e-16	-4.77e-16		Q_N  
  -2.99e-15	-2.99e-15	-2.99e-15		Q_NH 
  -1.41e-09	-1.41e-09	-1.41e-09		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		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
-3.06e-03	-3.06e-03	-3.06e-03	-3.06e-03	-3.06e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.06e-03	-3.06e-03	-3.06e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   357/  401; Percent :  89.02%; Used Time :      00:09:40; Left Time :      00:01:13

D:\CATKINAS\Examples/result_curve/par1/data328.mat

Run the sample 329 now @ E1/eV: 1.28 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.440    0.736   -0.296    1.517    0.736    0.781    6.07e+01   4.31e+07   1.41e-06    TST     TST
(2):N2+2#<->2N#         3.537    0.977    2.560    5.041    0.977    4.064    2.49e-25   6.79e+05   3.67e-31    TST     TST
(3):N#+H#<->NH#+#       1.353    1.725   -0.372    1.353    1.725   -0.372    1.03e+03   1.69e+00   6.11e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.219    2.245   -1.026    1.219    2.245   -1.026    1.05e+04   2.17e-04   4.82e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.475    1.393    0.082    1.475    2.969   -1.494    1.25e+02   8.14e-10   1.54e+11    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.111. Time's up, return with the residue |dy/dt| ~= 10^-0193, |dlog(y)/dt| ~= 10^15299. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.477
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
Q_H      =   1.0178724001e-02
Q_N      =   2.0070203830e-16
Q_NH     =   1.2601345031e-15
Q_NH2    =   6.2484539353e-10
Q_v      =   9.8982127537e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.4615148860153513e+03     4.4615148860153513e+03     1.8240402869926443e-23     1.0000000000000000e+00    (1):H2+2#<->2H#         1.517    0.781    5.036   6.07e+01   4.31e+07   1.41e-06 
2    :    6.1074972040600692e-24     2.7362914084588533e-26     6.0801342899754809e-24     4.4802172101525550e-03    (2):N2+2#<->2N#         5.041    4.064    5.036   2.49e-25   6.79e+05   3.67e-31 
3    :    2.1039081448217236e-15     2.1039081326614548e-15     1.2160268579950962e-23     9.9999999422015229e-01    (3):N#+H#<->NH#+#       1.353   -0.372    5.036   1.03e+03   1.69e+00   6.11e+02 
4    :    1.3421404909652599e-13     1.3421404908436572e-13     1.2160268579950962e-23     9.9999999990939648e-01    (4):NH#+H#<->NH2#+#     1.219   -1.026    5.036   1.05e+04   2.17e-04   4.82e+07 
5    :    7.9726007782320798e-10     7.9726007782319578e-10     1.2160268579950962e-23     9.9999999999998479e-01    (5):NH2#+H#<->NH3+2#    1.475   -1.494    5.036   1.25e+02   8.14e-10   1.54e+11 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.8240402869926443e-23	   -6.0801342899754809e-24	    1.2160268579950962e-23	
Eapp : 	                     5.036	                     5.036	                     5.036	

Elapsed time: 00:00:05.055. Try numeric 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
1.36e-29	1.36e-29	1.36e-29	1.36e-29	1.36e-29	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.056. 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-11	5.20e-11	5.20e-11	5.20e-11	5.20e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
8.16e-13	8.16e-13	8.16e-13	8.16e-13	8.16e-13	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.37e-16	1.37e-16	1.37e-16	1.37e-16	1.37e-16	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.36e-29	 1.36e-29	 1.36e-29		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.20e-11	 5.20e-11	 5.20e-11		(3):N#+H#<->NH#+#   
   8.16e-13	 8.16e-13	 8.16e-13		(4):NH#+H#<->NH2#+# 
   1.37e-16	 1.37e-16	 1.37e-16		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-2.04e-02	-2.04e-02	-2.04e-02	-2.04e-02	-2.04e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.01e-16	-4.01e-16	-4.01e-16	-4.01e-16	-4.01e-16	
Calculate the degree of rate control of intermediate of species (Q_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
-2.52e-15	-2.52e-15	-2.52e-15	-2.52e-15	-2.52e-15	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.25e-09	-1.25e-09	-1.25e-09	-1.25e-09	-1.25e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -2.04e-02	-2.04e-02	-2.04e-02		Q_H  
  -4.01e-16	-4.01e-16	-4.01e-16		Q_N  
  -2.52e-15	-2.52e-15	-2.52e-15		Q_NH 
  -1.25e-09	-1.25e-09	-1.25e-09		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-3.32e-03	-3.32e-03	-3.32e-03	-3.32e-03	-3.32e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.32e-03	-3.32e-03	-3.32e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :    79/  401; Percent :  19.70%; Used Time :      00:02:35; Left Time :      00:10:45

D:\CATKINAS\Examples/result_curve/par1/data329.mat

Run the sample 330 now @ E1/eV: 1.29 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.442    0.735   -0.293    1.519    0.735    0.784    5.90e+01   4.41e+07   1.34e-06    TST     TST
(2):N2+2#<->2N#         3.552    0.972    2.580    5.057    0.972    4.084    1.91e-25   7.33e+05   2.60e-31    TST     TST
(3):N#+H#<->NH#+#       1.353    1.726   -0.374    1.353    1.726   -0.374    1.04e+03   1.65e+00   6.27e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.217    2.247   -1.031    1.217    2.247   -1.031    1.08e+04   2.08e-04   5.21e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.473    1.399    0.073    1.473    2.975   -1.502    1.31e+02   7.35e-10   1.78e+11    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.137. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.528
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
Q_H      =   9.9214111187e-03
Q_N      =   1.6895828417e-16
Q_NH     =   1.0608271115e-15
Q_NH2    =   5.5394396207e-10
Q_v      =   9.9007858833e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.3408693614985914e+03     4.3408693614985914e+03     1.3945667906141543e-23     1.0000000000000000e+00    (1):H2+2#<->2H#         1.519    0.784    5.052   5.90e+01   4.41e+07   1.34e-06 
2    :    4.6694762364925883e-24     2.0920267778741315e-26     4.6485559687138468e-24     4.4802172062139625e-03    (2):N2+2#<->2N#         5.057    4.084    5.052   1.91e-25   7.33e+05   2.60e-31 
3    :    1.7380213686781203e-15     1.7380213593810082e-15     9.2971119374276936e-24     9.9999999465074940e-01    (3):N#+H#<->NH#+#       1.353   -0.374    5.052   1.04e+03   1.65e+00   6.27e+02 
4    :    1.1386652725113232e-13     1.1386652724183522e-13     9.2971119374276936e-24     9.9999999991835076e-01    (4):NH#+H#<->NH2#+#     1.217   -1.031    5.052   1.08e+04   2.08e-04   5.21e+07 
5    :    7.2095080286213066e-10     7.2095080286212135e-10     9.2971119374276936e-24     9.9999999999998712e-01    (5):NH2#+H#<->NH3+2#    1.473   -1.502    5.052   1.31e+02   7.35e-10   1.78e+11 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3945667906141543e-23	   -4.6485559687138468e-24	    9.2971119374276936e-24	
Eapp : 	                     5.052	                     5.052	                     5.052	

Elapsed time: 00:00:05.075. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.15e-29	1.15e-29	1.15e-29	1.15e-29	1.15e-29	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.047. 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-11	4.81e-11	4.81e-11	4.81e-11	4.81e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
7.35e-13	7.35e-13	7.35e-13	7.35e-13	7.35e-13	
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
1.16e-16	1.16e-16	1.16e-16	1.16e-16	1.16e-16	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.15e-29	 1.15e-29	 1.15e-29		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.81e-11	 4.81e-11	 4.81e-11		(3):N#+H#<->NH#+#   
   7.35e-13	 7.35e-13	 7.35e-13		(4):NH#+H#<->NH2#+# 
   1.16e-16	 1.16e-16	 1.16e-16		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.98e-02	-1.98e-02	-1.98e-02	-1.98e-02	-1.98e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.38e-16	-3.38e-16	-3.38e-16	-3.38e-16	-3.38e-16	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.12e-15	-2.12e-15	-2.12e-15	-2.12e-15	-2.12e-15	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.11e-09	-1.11e-09	-1.11e-09	-1.11e-09	-1.11e-09	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.98e-02	-1.98e-02	-1.98e-02		Q_H  
  -3.38e-16	-3.38e-16	-3.38e-16		Q_N  
  -2.12e-15	-2.12e-15	-2.12e-15		Q_NH 
  -1.11e-09	-1.11e-09	-1.11e-09		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-3.58e-03	-3.58e-03	-3.58e-03	-3.58e-03	-3.58e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.58e-03	-3.58e-03	-3.58e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   305/  401; Percent :  76.05%; Used Time :      00:08:23; Left Time :      00:02:41

D:\CATKINAS\Examples/result_curve/par1/data330.mat

Run the sample 331 now @ E1/eV: 1.3 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.443    0.733   -0.290    1.521    0.733    0.787    5.74e+01   4.52e+07   1.27e-06    TST     TST
(2):N2+2#<->2N#         3.568    0.968    2.600    5.072    0.968    4.104    1.46e-25   7.91e+05   1.84e-31    TST     TST
(3):N#+H#<->NH#+#       1.353    1.728   -0.375    1.353    1.728   -0.375    1.04e+03   1.62e+00   6.43e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.215    2.250   -1.035    1.215    2.250   -1.035    1.12e+04   1.99e-04   5.63e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.470    1.405    0.065    1.470    2.981   -1.511    1.37e+02   6.65e-10   2.07e+11    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.232. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.631
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
Q_H      =   9.6705394222e-03
Q_N      =   1.4223430133e-16
Q_NH     =   8.9303702294e-16
Q_NH2    =   4.9108451430e-10
Q_v      =   9.9032946009e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.2234307487162141e+03     4.2234307487162141e+03     1.0661995715515905e-23     1.0000000000000000e+00    (1):H2+2#<->2H#         1.521    0.787    5.067   5.74e+01   4.52e+07   1.27e-06 
2    :    3.5699929155117664e-24     1.5994343673131518e-26     3.5539985718386352e-24     4.4802172025707483e-03    (2):N2+2#<->2N#         5.072    4.104    5.067   1.46e-25   7.91e+05   1.84e-31 
3    :    1.4357464149698172e-15     1.4357464078618201e-15     7.1079971436772705e-24     9.9999999504926695e-01    (3):N#+H#<->NH#+#       1.353   -0.375    5.067   1.04e+03   1.62e+00   6.43e+02 
4    :    9.6602521919206166e-14     9.6602521912098164e-14     7.1079971436772705e-24     9.9999999992642019e-01    (4):NH#+H#<->NH2#+#     1.215   -1.035    5.067   1.12e+04   1.99e-04   5.63e+07 
5    :    6.5193685623295600e-10     6.5193685623294887e-10     7.1079971436772705e-24     9.9999999999998912e-01    (5):NH2#+H#<->NH3+2#    1.470   -1.511    5.067   1.37e+02   6.65e-10   2.07e+11 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0661995715515905e-23	   -3.5539985718386352e-24	    7.1079971436772705e-24	
Eapp : 	                     5.067	                     5.067	                     5.067	

Elapsed time: 00:00:05.178. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-30	9.67e-30	9.67e-30	9.67e-30	9.67e-30	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.048. 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-11	4.46e-11	4.46e-11	4.46e-11	4.46e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
6.62e-13	6.62e-13	6.62e-13	6.62e-13	6.62e-13	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.81e-17	9.81e-17	9.81e-17	9.81e-17	9.81e-17	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.67e-30	 9.67e-30	 9.67e-30		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.46e-11	 4.46e-11	 4.46e-11		(3):N#+H#<->NH#+#   
   6.62e-13	 6.62e-13	 6.62e-13		(4):NH#+H#<->NH2#+# 
   9.81e-17	 9.81e-17	 9.81e-17		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.93e-02	-1.93e-02	-1.93e-02	-1.93e-02	-1.93e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.84e-16	-2.84e-16	-2.84e-16	-2.84e-16	-2.84e-16	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.79e-15	-1.79e-15	-1.79e-15	-1.79e-15	-1.79e-15	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-9.82e-10	-9.82e-10	-9.82e-10	-9.82e-10	-9.82e-10	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.93e-02	-1.93e-02	-1.93e-02		Q_H  
  -2.84e-16	-2.84e-16	-2.84e-16		Q_N  
  -1.79e-15	-1.79e-15	-1.79e-15		Q_NH 
  -9.82e-10	-9.82e-10	-9.82e-10		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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-03	-3.83e-03	-3.83e-03	-3.83e-03	-3.83e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.055. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.83e-03	-3.83e-03	-3.83e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   368/  401; Percent :  91.77%; Used Time :      00:09:59; Left Time :      00:00:54

D:\CATKINAS\Examples/result_curve/par1/data331.mat

Run the sample 332 now @ E1/eV: 1.31 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.445    0.732   -0.287    1.522    0.732    0.790    5.58e+01   4.62e+07   1.21e-06    TST     TST
(2):N2+2#<->2N#         3.584    0.964    2.620    5.088    0.964    4.124    1.11e-25   8.53e+05   1.30e-31    TST     TST
(3):N#+H#<->NH#+#       1.352    1.729   -0.377    1.352    1.729   -0.377    1.05e+03   1.59e+00   6.60e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.213    2.253   -1.040    1.213    2.253   -1.040    1.16e+04   1.90e-04   6.09e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.468    1.411    0.057    1.468    2.987   -1.519    1.44e+02   6.01e-10   2.39e+11    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.133. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.486
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
Q_H      =   9.4259508465e-03
Q_N      =   1.1973646013e-16
Q_NH     =   7.5178132795e-16
Q_NH2    =   4.3535532752e-10
Q_v      =   9.9057404872e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    4.1091166848818757e+03     4.1091166848818757e+03     8.1513984647288970e-24     1.0000000000000000e+00    (1):H2+2#<->2H#         1.522    0.790    5.083   5.58e+01   4.62e+07   1.21e-06 
2    :    2.7293609514538296e-24     1.2228129877530270e-26     2.7171328215762994e-24     4.4802171992007131e-03    (2):N2+2#<->2N#         5.088    4.124    5.083   1.11e-25   8.53e+05   1.30e-31 
3    :    1.1860276236148114e-15     1.1860276181805459e-15     5.4342656431525987e-24     9.9999999541809526e-01    (3):N#+H#<->NH#+#       1.352   -0.377    5.083   1.05e+03   1.59e+00   6.60e+02 
4    :    8.1954968550378733e-14     8.1954968544944478e-14     5.4342656431525987e-24     9.9999999993369204e-01    (4):NH#+H#<->NH2#+#     1.213   -1.040    5.083   1.16e+04   1.90e-04   6.09e+07 
5    :    5.8952180450782249e-10     5.8952180450781712e-10     5.4342656431525987e-24     9.9999999999999079e-01    (5):NH2#+H#<->NH3+2#    1.468   -1.519    5.083   1.44e+02   6.01e-10   2.39e+11 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.1513984647288970e-24	   -2.7171328215762994e-24	    5.4342656431525987e-24	
Eapp : 	                     5.083	                     5.083	                     5.083	

Elapsed time: 00:00:05.070. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
8.08e-30	8.08e-30	8.08e-30	8.08e-30	8.08e-30	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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
4.12e-11	4.12e-11	4.12e-11	4.12e-11	4.12e-11	
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
5.97e-13	5.97e-13	5.97e-13	5.97e-13	5.97e-13	
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
8.30e-17	8.30e-17	8.30e-17	8.30e-17	8.30e-17	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.08e-30	 8.08e-30	 8.08e-30		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.12e-11	 4.12e-11	 4.12e-11		(3):N#+H#<->NH#+#   
   5.97e-13	 5.97e-13	 5.97e-13		(4):NH#+H#<->NH2#+# 
   8.30e-17	 8.30e-17	 8.30e-17		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.89e-02	-1.89e-02	-1.89e-02	-1.89e-02	-1.89e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.39e-16	-2.39e-16	-2.39e-16	-2.39e-16	-2.39e-16	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.50e-15	-1.50e-15	-1.50e-15	-1.50e-15	-1.50e-15	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-8.71e-10	-8.71e-10	-8.71e-10	-8.71e-10	-8.71e-10	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.89e-02	-1.89e-02	-1.89e-02		Q_H  
  -2.39e-16	-2.39e-16	-2.39e-16		Q_N  
  -1.50e-15	-1.50e-15	-1.50e-15		Q_NH 
  -8.71e-10	-8.71e-10	-8.71e-10		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-4.08e-03	-4.08e-03	-4.08e-03	-4.08e-03	-4.08e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.08e-03	-4.08e-03	-4.08e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   314/  401; Percent :  78.30%; Used Time :      00:08:36; Left Time :      00:02:26

D:\CATKINAS\Examples/result_curve/par1/data332.mat

Run the sample 333 now @ E1/eV: 1.32 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.447    0.731   -0.284    1.524    0.731    0.793    5.43e+01   4.74e+07   1.15e-06    TST     TST
(2):N2+2#<->2N#         3.599    0.959    2.640    5.103    0.959    4.144    8.50e-26   9.20e+05   9.24e-32    TST     TST
(3):N#+H#<->NH#+#       1.352    1.730   -0.378    1.352    1.730   -0.378    1.06e+03   1.56e+00   6.77e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.211    2.255   -1.044    1.211    2.255   -1.044    1.20e+04   1.82e-04   6.58e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.465    1.417    0.048    1.465    2.993   -1.528    1.50e+02   5.43e-10   2.77e+11    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.138. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.513
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
Q_H      =   9.1874910474e-03
Q_N      =   1.0079657436e-16
Q_NH     =   6.3286473030e-16
Q_NH2    =   3.8594798197e-10
Q_v      =   9.9081250857e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.9978467723287258e+03     3.9978467723287258e+03     6.2318977234240951e-24     1.0000000000000000e+00    (1):H2+2#<->2H#         1.524    0.793    5.099   5.43e+01   4.74e+07   1.15e-06 
2    :    2.0866478768413604e-24     9.3486356999954357e-27     2.0772992411413650e-24     4.4802171960833309e-03    (2):N2+2#<->2N#         5.103    4.144    5.099   8.50e-26   9.20e+05   9.24e-32 
3    :    9.7973008037137681e-16     9.7973007621677834e-16     4.1545984822827300e-24     9.9999999575944587e-01    (3):N#+H#<->NH#+#       1.352   -0.378    5.099   1.06e+03   1.56e+00   6.77e+02 
4    :    6.9527511556259040e-14     6.9527511552104444e-14     4.1545984822827300e-24     9.9999999994024524e-01    (4):NH#+H#<->NH2#+#     1.211   -1.044    5.099   1.20e+04   1.82e-04   6.58e+07 
5    :    5.3307557761944155e-10     5.3307557761943742e-10     4.1545984822827300e-24     9.9999999999999223e-01    (5):NH2#+H#<->NH3+2#    1.465   -1.528    5.099   1.50e+02   5.43e-10   2.77e+11 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.2318977234240951e-24	   -2.0772992411413650e-24	    4.1545984822827300e-24	
Eapp : 	                     5.099	                     5.099	                     5.099	

Elapsed time: 00:00:05.009. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.052. 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-30	6.72e-30	6.72e-30	6.72e-30	6.72e-30	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.052. 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-11	3.82e-11	3.82e-11	3.82e-11	3.82e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-13	5.38e-13	5.38e-13	5.38e-13	5.38e-13	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
7.01e-17	7.01e-17	7.01e-17	7.01e-17	7.01e-17	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.72e-30	 6.72e-30	 6.72e-30		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.82e-11	 3.82e-11	 3.82e-11		(3):N#+H#<->NH#+#   
   5.38e-13	 5.38e-13	 5.38e-13		(4):NH#+H#<->NH2#+# 
   7.01e-17	 7.01e-17	 7.01e-17		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.84e-02	-1.84e-02	-1.84e-02	-1.84e-02	-1.84e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.02e-16	-2.02e-16	-2.02e-16	-2.02e-16	-2.02e-16	
Calculate the degree of rate control of intermediate of species (Q_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
-1.27e-15	-1.27e-15	-1.27e-15	-1.27e-15	-1.27e-15	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-7.72e-10	-7.72e-10	-7.72e-10	-7.72e-10	-7.72e-10	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.84e-02	-1.84e-02	-1.84e-02		Q_H  
  -2.02e-16	-2.02e-16	-2.02e-16		Q_N  
  -1.27e-15	-1.27e-15	-1.27e-15		Q_NH 
  -7.72e-10	-7.72e-10	-7.72e-10		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-4.31e-03	-4.31e-03	-4.31e-03	-4.31e-03	-4.31e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.31e-03	-4.31e-03	-4.31e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :    95/  401; Percent :  23.69%; Used Time :      00:03:01; Left Time :      00:09:57

D:\CATKINAS\Examples/result_curve/par1/data333.mat

Run the sample 334 now @ E1/eV: 1.33 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.448    0.729   -0.281    1.526    0.729    0.796    5.28e+01   4.85e+07   1.09e-06    TST     TST
(2):N2+2#<->2N#         3.615    0.955    2.660    5.119    0.955    4.164    6.50e-26   9.93e+05   6.54e-32    TST     TST
(3):N#+H#<->NH#+#       1.351    1.731   -0.380    1.351    1.731   -0.380    1.07e+03   1.53e+00   6.95e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.209    2.258   -1.049    1.209    2.258   -1.049    1.24e+04   1.74e-04   7.11e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.462    1.423    0.040    1.462    2.999   -1.536    1.57e+02   4.91e-10   3.21e+11    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.135. Time's up, return with the residue |dy/dt| ~= 10^-0205, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.428
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
Q_H      =   8.9550093212e-03
Q_N      =   8.4852078616e-17
Q_NH     =   5.3275508824e-16
Q_NH2    =   3.4214566408e-10
Q_v      =   9.9104499034e-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    :    3.8895425395812581e+03     3.8895425395812581e+03     4.7643452073831957e-24     1.0000000000000000e+00    (1):H2+2#<->2H#         1.526    0.796    5.115   5.28e+01   4.85e+07   1.09e-06 
2    :    1.5952621902200170e-24     7.1471210922850068e-27     1.5881150691277320e-24     4.4802171931996228e-03    (2):N2+2#<->2N#         5.119    4.164    5.115   6.50e-26   9.93e+05   6.54e-32 
3    :    8.0930605673891415e-16     8.0930605356268404e-16     3.1762301382554639e-24     9.9999999607536594e-01    (3):N#+H#<->NH#+#       1.351   -0.380    5.115   1.07e+03   1.53e+00   6.95e+02 
4    :    5.8983806229658577e-14     5.8983806226482358e-14     3.1762301382554639e-24     9.9999999994615085e-01    (4):NH#+H#<->NH2#+#     1.209   -1.049    5.115   1.24e+04   1.74e-04   7.11e+07 
5    :    4.8202815929278085e-10     4.8202815929277775e-10     3.1762301382554639e-24     9.9999999999999345e-01    (5):NH2#+H#<->NH3+2#    1.462   -1.536    5.115   1.57e+02   4.91e-10   3.21e+11 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7643452073831957e-24	   -1.5881150691277320e-24	    3.1762301382554639e-24	
Eapp : 	                     5.115	                     5.115	                     5.115	

Elapsed time: 00:00:04.773. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.044. 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-30	5.57e-30	5.57e-30	5.57e-30	5.57e-30	
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: 00:00:00.047. 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-11	3.53e-11	3.53e-11	3.53e-11	3.53e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
4.85e-13	4.85e-13	4.85e-13	4.85e-13	4.85e-13	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
5.93e-17	5.93e-17	5.93e-17	5.93e-17	5.93e-17	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.57e-30	 5.57e-30	 5.57e-30		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.53e-11	 3.53e-11	 3.53e-11		(3):N#+H#<->NH#+#   
   4.85e-13	 4.85e-13	 4.85e-13		(4):NH#+H#<->NH2#+# 
   5.93e-17	 5.93e-17	 5.93e-17		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.79e-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: 00:00:00.045. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.70e-16	-1.70e-16	-1.70e-16	-1.70e-16	-1.70e-16	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.07e-15	-1.07e-15	-1.07e-15	-1.07e-15	-1.07e-15	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-6.84e-10	-6.84e-10	-6.84e-10	-6.84e-10	-6.84e-10	
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.79e-02	-1.79e-02	-1.79e-02		Q_H  
  -1.70e-16	-1.70e-16	-1.70e-16		Q_N  
  -1.07e-15	-1.07e-15	-1.07e-15		Q_NH 
  -6.84e-10	-6.84e-10	-6.84e-10		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		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
-4.55e-03	-4.55e-03	-4.55e-03	-4.55e-03	-4.55e-03	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.037. 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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.55e-03	-4.55e-03	-4.55e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   389/  401; Percent :  97.00%; Used Time :      00:10:28; Left Time :      00:00:19

D:\CATKINAS\Examples/result_curve/par1/data334.mat

Run the sample 335 now @ E1/eV: 1.34 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.450    0.728   -0.278    1.527    0.728    0.799    5.13e+01   4.97e+07   1.03e-06    TST     TST
(2):N2+2#<->2N#         3.630    0.950    2.680    5.135    0.950    4.184    4.96e-26   1.07e+06   4.64e-32    TST     TST
(3):N#+H#<->NH#+#       1.351    1.732   -0.381    1.351    1.732   -0.381    1.07e+03   1.50e+00   7.13e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.207    2.260   -1.053    1.207    2.260   -1.053    1.28e+04   1.66e-04   7.68e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.460    1.429    0.031    1.460    3.005   -1.545    1.65e+02   4.44e-10   3.71e+11    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.360. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^15741. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.716
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
Q_H      =   8.7283585263e-03
Q_N      =   7.1429337197e-17
Q_NH     =   4.4847861682e-16
Q_NH2    =   3.0331279312e-10
Q_v      =   9.9127164117e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.7841274027554978e+03     3.7841274027554978e+03     3.6423440696797920e-24     1.0000000000000000e+00    (1):H2+2#<->2H#         1.527    0.799    5.130   5.13e+01   4.97e+07   1.03e-06 
2    :    1.2195786672032743e-24     5.4639773100102611e-27     1.2141146898932640e-24     4.4802171905320379e-03    (2):N2+2#<->2N#         5.135    4.184    5.130   4.96e-26   1.07e+06   4.64e-32 
3    :    6.6851934945056043e-16     6.6851934702233100e-16     2.4282293797865279e-24     9.9999999636775005e-01    (3):N#+H#<->NH#+#       1.351   -0.381    5.130   1.07e+03   1.50e+00   7.13e+02 
4    :    5.0038438123018489e-14     5.0038438120590261e-14     2.4282293797865279e-24     9.9999999995147271e-01    (4):NH#+H#<->NH2#+#     1.207   -1.053    5.130   1.28e+04   1.66e-04   7.68e+07 
5    :    4.3586387568642588e-10     4.3586387568642345e-10     2.4282293797865279e-24     9.9999999999999445e-01    (5):NH2#+H#<->NH3+2#    1.460   -1.545    5.130   1.65e+02   4.44e-10   3.71e+11 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.6423440696797920e-24	   -1.2141146898932640e-24	    2.4282293797865279e-24	
Eapp : 	                     5.130	                     5.130	                     5.130	

Elapsed time: 00:00:05.175. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
4.59e-30	4.59e-30	4.59e-30	4.59e-30	4.59e-30	
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: 00:00:00.051. 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-11	3.27e-11	3.27e-11	3.27e-11	3.27e-11	
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
4.37e-13	4.37e-13	4.37e-13	4.37e-13	4.37e-13	
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
5.01e-17	5.01e-17	5.01e-17	5.01e-17	5.01e-17	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.59e-30	 4.59e-30	 4.59e-30		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.27e-11	 3.27e-11	 3.27e-11		(3):N#+H#<->NH#+#   
   4.37e-13	 4.37e-13	 4.37e-13		(4):NH#+H#<->NH2#+# 
   5.01e-17	 5.01e-17	 5.01e-17		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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_N)
Elapsed time: 00:00:00.052. 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-16	-1.43e-16	-1.43e-16	-1.43e-16	-1.43e-16	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-8.97e-16	-8.97e-16	-8.97e-16	-8.97e-16	-8.97e-16	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-6.07e-10	-6.07e-10	-6.07e-10	-6.07e-10	-6.07e-10	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.75e-02	-1.75e-02	-1.75e-02		Q_H  
  -1.43e-16	-1.43e-16	-1.43e-16		Q_N  
  -8.97e-16	-8.97e-16	-8.97e-16		Q_NH 
  -6.07e-10	-6.07e-10	-6.07e-10		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-4.77e-03	-4.77e-03	-4.77e-03	-4.77e-03	-4.77e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.77e-03	-4.77e-03	-4.77e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   280/  401; Percent :  69.82%; Used Time :      00:07:42; Left Time :      00:03:23

D:\CATKINAS\Examples/result_curve/par1/data335.mat

Run the sample 336 now @ E1/eV: 1.35 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.452    0.727   -0.275    1.529    0.727    0.802    4.99e+01   5.09e+07   9.82e-07    TST     TST
(2):N2+2#<->2N#         3.646    0.946    2.700    5.150    0.946    4.204    3.79e-26   1.16e+06   3.28e-32    TST     TST
(3):N#+H#<->NH#+#       1.351    1.733   -0.383    1.351    1.733   -0.383    1.08e+03   1.48e+00   7.32e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.205    2.263   -1.058    1.205    2.263   -1.058    1.32e+04   1.59e-04   8.30e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.457    1.434    0.022    1.457    3.010   -1.553    1.72e+02   4.01e-10   4.30e+11    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.257. Time's up, return with the residue |dy/dt| ~= 10^-0201, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.600
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
Q_H      =   8.5073950068e-03
Q_N      =   6.0129589785e-17
Q_NH     =   3.7753164627e-16
Q_NH2    =   2.6888582148e-10
Q_v      =   9.9149260472e-01
Elapsed time: 00:00:00.077. 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    :    3.6815266273135749e+03     3.6815266273135749e+03     2.7845414556063094e-24     1.0000000000000000e+00    (1):H2+2#<->2H#         1.529    0.802    5.146   4.99e+01   5.09e+07   9.82e-07 
2    :    9.3235764997092603e-25     4.1771647688230267e-27     9.2818048520210313e-25     4.4802171880643487e-03    (2):N2+2#<->2N#         5.150    4.204    5.146   3.79e-26   1.16e+06   3.28e-32 
3    :    5.5221747456212667e-16     5.5221747270576568e-16     1.8563609704042063e-24     9.9999999663835160e-01    (3):N#+H#<->NH#+#       1.351   -0.383    5.146   1.08e+03   1.48e+00   7.32e+02 
4    :    4.2449215535321491e-14     4.2449215533465131e-14     1.8563609704042063e-24     9.9999999995626865e-01    (4):NH#+H#<->NH2#+#     1.205   -1.058    5.146   1.32e+04   1.59e-04   8.30e+07 
5    :    3.9411622572550912e-10     3.9411622572550726e-10     1.8563609704042063e-24     9.9999999999999534e-01    (5):NH2#+H#<->NH3+2#    1.457   -1.553    5.146   1.72e+02   4.01e-10   4.30e+11 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7845414556063094e-24	   -9.2818048520210313e-25	    1.8563609704042063e-24	
Eapp : 	                     5.146	                     5.146	                     5.146	

Elapsed time: 00:00:04.982. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
3.78e-30	3.78e-30	3.78e-30	3.78e-30	3.78e-30	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.054. 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-11	3.03e-11	3.03e-11	3.03e-11	3.03e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.94e-13	3.94e-13	3.94e-13	3.94e-13	3.94e-13	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.24e-17	4.24e-17	4.24e-17	4.24e-17	4.24e-17	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.78e-30	 3.78e-30	 3.78e-30		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.03e-11	 3.03e-11	 3.03e-11		(3):N#+H#<->NH#+#   
   3.94e-13	 3.94e-13	 3.94e-13		(4):NH#+H#<->NH2#+# 
   4.24e-17	 4.24e-17	 4.24e-17		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.70e-02	-1.70e-02	-1.70e-02	-1.70e-02	-1.70e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.20e-16	-1.20e-16	-1.20e-16	-1.20e-16	-1.20e-16	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-7.55e-16	-7.55e-16	-7.55e-16	-7.55e-16	-7.55e-16	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-5.38e-10	-5.38e-10	-5.38e-10	-5.38e-10	-5.38e-10	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
  -0.02	  -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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.70e-02	-1.70e-02	-1.70e-02		Q_H  
  -1.20e-16	-1.20e-16	-1.20e-16		Q_N  
  -7.55e-16	-7.55e-16	-7.55e-16		Q_NH 
  -5.38e-10	-5.38e-10	-5.38e-10		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-4.99e-03	-4.99e-03	-4.99e-03	-4.99e-03	-4.99e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.00	  -0.00	  -0.00	  -0.00	  -0.00		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.99e-03	-4.99e-03	-4.99e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :    38/  401; Percent :   9.47%; Used Time :      00:01:34; Left Time :      00:15:23

D:\CATKINAS\Examples/result_curve/par1/data336.mat

Run the sample 337 now @ E1/eV: 1.36 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.453    0.725   -0.272    1.530    0.725    0.805    4.86e+01   5.21e+07   9.32e-07    TST     TST
(2):N2+2#<->2N#         3.662    0.942    2.720    5.166    0.942    4.224    2.90e-26   1.25e+06   2.33e-32    TST     TST
(3):N#+H#<->NH#+#       1.350    1.734   -0.384    1.350    1.734   -0.384    1.09e+03   1.45e+00   7.51e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.203    2.265   -1.062    1.203    2.265   -1.062    1.37e+04   1.52e-04   8.97e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.454    1.440    0.014    1.454    3.016   -1.562    1.80e+02   3.62e-10   4.98e+11    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.130. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^16369. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.453
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
Q_H      =   8.2919785161e-03
Q_N      =   5.0617117656e-17
Q_NH     =   3.1780632183e-16
Q_NH2    =   2.3836507607e-10
Q_v      =   9.9170802125e-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    :    3.5816672901964739e+03     3.5816672901964739e+03     2.1287345350214393e-24     1.0000000000000000e+00    (1):H2+2#<->2H#         1.530    0.805    5.162   4.86e+01   5.21e+07   9.32e-07 
2    :    7.1277154968692323e-25     3.1933713464434999e-27     7.0957817834047978e-25     4.4802171857815480e-03    (2):N2+2#<->2N#         5.166    4.224    5.162   2.90e-26   1.25e+06   2.33e-32 
3    :    4.5614341282646055e-16     4.5614341140730422e-16     1.4191563566809596e-24     9.9999999688879349e-01    (3):N#+H#<->NH#+#       1.350   -0.384    5.162   1.09e+03   1.45e+00   7.51e+02 
4    :    3.6010627637310417e-14     3.6010627635891262e-14     1.4191563566809596e-24     9.9999999996059064e-01    (4):NH#+H#<->NH2#+#     1.203   -1.062    5.162   1.37e+04   1.52e-04   8.97e+07 
5    :    3.5636320192452352e-10     3.5636320192452212e-10     1.4191563566809596e-24     9.9999999999999600e-01    (5):NH2#+H#<->NH3+2#    1.454   -1.562    5.162   1.80e+02   3.62e-10   4.98e+11 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.1287345350214393e-24	   -7.0957817834047978e-25	    1.4191563566809596e-24	
Eapp : 	                     5.162	                     5.162	                     5.162	

Elapsed time: 00:00:04.895. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.049. 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-30	3.10e-30	3.10e-30	3.10e-30	3.10e-30	
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
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: 00:00:00.052. 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-11	2.80e-11	2.80e-11	2.80e-11	2.80e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.55e-13	3.55e-13	3.55e-13	3.55e-13	3.55e-13	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.58e-17	3.58e-17	3.58e-17	3.58e-17	3.58e-17	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.10e-30	 3.10e-30	 3.10e-30		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.80e-11	 2.80e-11	 2.80e-11		(3):N#+H#<->NH#+#   
   3.55e-13	 3.55e-13	 3.55e-13		(4):NH#+H#<->NH2#+# 
   3.58e-17	 3.58e-17	 3.58e-17		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.66e-02	-1.66e-02	-1.66e-02	-1.66e-02	-1.66e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.01e-16	-1.01e-16	-1.01e-16	-1.01e-16	-1.01e-16	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-6.36e-16	-6.36e-16	-6.36e-16	-6.36e-16	-6.36e-16	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.77e-10	-4.77e-10	-4.77e-10	-4.77e-10	-4.77e-10	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.66e-02	-1.66e-02	-1.66e-02		Q_H  
  -1.01e-16	-1.01e-16	-1.01e-16		Q_N  
  -6.36e-16	-6.36e-16	-6.36e-16		Q_NH 
  -4.77e-10	-4.77e-10	-4.77e-10		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-5.21e-03	-5.21e-03	-5.21e-03	-5.21e-03	-5.21e-03	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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: 00:00:00.059. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.21e-03	-5.21e-03	-5.21e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :    25/  401; Percent :   6.23%; Used Time :      00:01:11; Left Time :      00:18:17

D:\CATKINAS\Examples/result_curve/par1/data337.mat

Run the sample 338 now @ E1/eV: 1.37 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.455    0.724   -0.269    1.532    0.724    0.808    4.72e+01   5.33e+07   8.85e-07    TST     TST
(2):N2+2#<->2N#         3.677    0.937    2.740    5.181    0.937    4.244    2.22e-26   1.34e+06   1.65e-32    TST     TST
(3):N#+H#<->NH#+#       1.350    1.735   -0.386    1.350    1.735   -0.386    1.09e+03   1.42e+00   7.71e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.201    2.268   -1.067    1.201    2.268   -1.067    1.41e+04   1.46e-04   9.69e+07    TST     TST
(5):NH2#+H#<->NH3+2#    1.452    1.446    0.005    1.452    3.022   -1.570    1.89e+02   3.27e-10   5.76e+11    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.111. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^15964. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.432
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
Q_H      =   8.0819721432e-03
Q_N      =   4.2609279624e-17
Q_NH     =   2.6752804315e-16
Q_NH2    =   2.1130752302e-10
Q_v      =   9.9191802765e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.4844782423565985e+03     3.4844782423565985e+03     1.6273634040190056e-24     1.0000000000000000e+00    (1):H2+2#<->2H#         1.532    0.808    5.178   4.72e+01   5.33e+07   8.85e-07 
2    :    5.4489571917067172e-25     2.4412511643365341e-27     5.4245446800633517e-25     4.4802171836697581e-03    (2):N2+2#<->2N#         5.181    4.244    5.178   2.22e-26   1.34e+06   1.65e-32 
3    :    3.7678004293735314e-16     3.7678004185244417e-16     1.0849089360126703e-24     9.9999999712057752e-01    (3):N#+H#<->NH#+#       1.350   -0.386    5.178   1.09e+03   1.42e+00   7.71e+02 
4    :    3.0548292084697217e-14     3.0548292083612306e-14     1.0849089360126703e-24     9.9999999996448541e-01    (4):NH#+H#<->NH2#+#     1.201   -1.067    5.178   1.41e+04   1.46e-04   9.69e+07 
5    :    3.2222305531741289e-10     3.2222305531741181e-10     1.0849089360126703e-24     9.9999999999999667e-01    (5):NH2#+H#<->NH3+2#    1.452   -1.570    5.178   1.89e+02   3.27e-10   5.76e+11 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6273634040190056e-24	   -5.4245446800633517e-25	    1.0849089360126703e-24	
Eapp : 	                     5.178	                     5.178	                     5.178	

Elapsed time: 00:00:04.933. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.53e-30	2.53e-30	2.53e-30	2.53e-30	2.53e-30	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.59e-11	2.59e-11	2.59e-11	2.59e-11	2.59e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.20e-13	3.20e-13	3.20e-13	3.20e-13	3.20e-13	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.03e-17	3.03e-17	3.03e-17	3.03e-17	3.03e-17	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.53e-30	 2.53e-30	 2.53e-30		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.59e-11	 2.59e-11	 2.59e-11		(3):N#+H#<->NH#+#   
   3.20e-13	 3.20e-13	 3.20e-13		(4):NH#+H#<->NH2#+# 
   3.03e-17	 3.03e-17	 3.03e-17		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.62e-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.52e-17	-8.52e-17	-8.52e-17	-8.52e-17	-8.52e-17	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-5.35e-16	-5.35e-16	-5.35e-16	-5.35e-16	-5.35e-16	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.23e-10	-4.23e-10	-4.23e-10	-4.23e-10	-4.23e-10	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.62e-02	-1.62e-02	-1.62e-02		Q_H  
  -8.52e-17	-8.52e-17	-8.52e-17		Q_N  
  -5.35e-16	-5.35e-16	-5.35e-16		Q_NH 
  -4.23e-10	-4.23e-10	-4.23e-10		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-5.42e-03	-5.42e-03	-5.42e-03	-5.42e-03	-5.42e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.42e-03	-5.42e-03	-5.42e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -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
1.56e+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    :    75/  401; Percent :  18.70%; Used Time :      00:02:30; Left Time :      00:11:07

D:\CATKINAS\Examples/result_curve/par1/data338.mat

Run the sample 339 now @ E1/eV: 1.38 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.456    0.722   -0.266    1.534    0.722    0.811    4.59e+01   5.46e+07   8.41e-07    TST     TST
(2):N2+2#<->2N#         3.693    0.933    2.760    5.197    0.933    4.264    1.69e-26   1.45e+06   1.17e-32    TST     TST
(3):N#+H#<->NH#+#       1.349    1.736   -0.387    1.349    1.736   -0.387    1.10e+03   1.39e+00   7.91e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.199    2.270   -1.071    1.199    2.270   -1.071    1.46e+04   1.39e-04   1.05e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.449    1.452   -0.003    1.449    3.028   -1.579    1.97e+02   2.96e-10   6.67e+11    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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^-0198, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.467
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
Q_H      =   7.8772422388e-03
Q_N      =   3.5868122428e-17
Q_NH     =   2.2520278896e-16
Q_NH2    =   1.8732035142e-10
Q_v      =   9.9212275757e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.3898900717097517e+03     3.3898900717097517e+03     1.2440645832540526e-24     1.0000000000000000e+00    (1):H2+2#<->2H#         1.534    0.811    5.193   4.59e+01   5.46e+07   8.41e-07 
2    :    4.1655444881672655e-25     1.8662543987089966e-27     4.1468819441801755e-25     4.4802171817161446e-03    (2):N2+2#<->2N#         5.197    4.264    5.193   1.69e-26   1.45e+06   1.17e-32 
3    :    3.1122158958662467e-16     3.1122158875724832e-16     8.2937638883603509e-25     9.9999999733509370e-01    (3):N#+H#<->NH#+#       1.349   -0.387    5.193   1.10e+03   1.39e+00   7.91e+02 
4    :    2.5914242565645855e-14     2.5914242564816479e-14     8.2937638883603509e-25     9.9999999996799538e-01    (4):NH#+H#<->NH2#+#     1.199   -1.071    5.193   1.46e+04   1.39e-04   1.05e+08 
5    :    2.9135046248026386e-10     2.9135046248026303e-10     8.2937638883603509e-25     9.9999999999999711e-01    (5):NH2#+H#<->NH3+2#    1.449   -1.579    5.193   1.97e+02   2.96e-10   6.67e+11 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2440645832540526e-24	   -4.1468819441801755e-25	    8.2937638883603509e-25	
Eapp : 	                     5.193	                     5.193	                     5.193	

Elapsed time: 00:00:04.937. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.06e-30	2.06e-30	2.06e-30	2.06e-30	2.06e-30	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.40e-11	2.40e-11	2.40e-11	2.40e-11	2.40e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
2.88e-13	2.88e-13	2.88e-13	2.88e-13	2.88e-13	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-17	2.56e-17	2.56e-17	2.56e-17	2.56e-17	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.06e-30	 2.06e-30	 2.06e-30		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.40e-11	 2.40e-11	 2.40e-11		(3):N#+H#<->NH#+#   
   2.88e-13	 2.88e-13	 2.88e-13		(4):NH#+H#<->NH2#+# 
   2.56e-17	 2.56e-17	 2.56e-17		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
Elapsed time: 00:00:00.052. 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-17	-7.17e-17	-7.17e-17	-7.17e-17	-7.17e-17	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.50e-16	-4.50e-16	-4.50e-16	-4.50e-16	-4.50e-16	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.75e-10	-3.75e-10	-3.75e-10	-3.75e-10	-3.75e-10	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.58e-02	-1.58e-02	-1.58e-02		Q_H  
  -7.17e-17	-7.17e-17	-7.17e-17		Q_N  
  -4.50e-16	-4.50e-16	-4.50e-16		Q_NH 
  -3.75e-10	-3.75e-10	-3.75e-10		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-5.62e-03	-5.62e-03	-5.62e-03	-5.62e-03	-5.62e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.62e-03	-5.62e-03	-5.62e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   264/  401; Percent :  65.83%; Used Time :      00:07:17; Left Time :      00:03:51

D:\CATKINAS\Examples/result_curve/par1/data339.mat

Run the sample 340 now @ E1/eV: 1.39 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.458    0.721   -0.263    1.535    0.721    0.814    4.47e+01   5.59e+07   7.98e-07    TST     TST
(2):N2+2#<->2N#         3.708    0.928    2.780    5.213    0.928    4.284    1.29e-26   1.56e+06   8.27e-33    TST     TST
(3):N#+H#<->NH#+#       1.349    1.737   -0.389    1.349    1.737   -0.389    1.11e+03   1.37e+00   8.12e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.198    2.273   -1.075    1.198    2.273   -1.075    1.51e+04   1.33e-04   1.13e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.446    1.458   -0.012    1.446    3.034   -1.587    2.07e+02   2.68e-10   7.72e+11    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.155. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.483
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
Q_H      =   7.6776583443e-03
Q_N      =   3.0193316842e-17
Q_NH     =   1.8957276550e-16
Q_NH2    =   1.6605528330e-10
Q_v      =   9.9232234149e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.2978350665242174e+03     3.2978350665242174e+03     9.5103558284828372e-25     1.0000000000000000e+00    (1):H2+2#<->2H#         1.535    0.814    5.209   4.47e+01   5.59e+07   7.98e-07 
2    :    3.1843853474353084e-25     1.4266737941029652e-27     3.1701186094942786e-25     4.4802171799088412e-03    (2):N2+2#<->2N#         5.213    4.284    5.209   1.29e-26   1.56e+06   8.27e-33 
3    :    2.5706739731580278e-16     2.5706739668177910e-16     6.3402372189885572e-25     9.9999999753362845e-01    (3):N#+H#<->NH#+#       1.349   -0.389    5.209   1.11e+03   1.37e+00   8.12e+02 
4    :    2.1982929313623316e-14     2.1982929312989290e-14     6.3402372189885572e-25     9.9999999997115840e-01    (4):NH#+H#<->NH2#+#     1.198   -1.075    5.209   1.51e+04   1.33e-04   1.13e+08 
5    :    2.6343305659065829e-10     2.6343305659065767e-10     6.3402372189885572e-25     9.9999999999999756e-01    (5):NH2#+H#<->NH3+2#    1.446   -1.587    5.209   2.07e+02   2.68e-10   7.72e+11 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.5103558284828372e-25	   -3.1701186094942786e-25	    6.3402372189885572e-25	
Eapp : 	                     5.209	                     5.209	                     5.209	

Elapsed time: 00:00:04.918. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.049. 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-30	1.68e-30	1.68e-30	1.68e-30	1.68e-30	
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
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: 00:00:00.055. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.22e-11	2.22e-11	2.22e-11	2.22e-11	2.22e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
2.60e-13	2.60e-13	2.60e-13	2.60e-13	2.60e-13	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-17	2.17e-17	2.17e-17	2.17e-17	2.17e-17	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.68e-30	 1.68e-30	 1.68e-30		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.22e-11	 2.22e-11	 2.22e-11		(3):N#+H#<->NH#+#   
   2.60e-13	 2.60e-13	 2.60e-13		(4):NH#+H#<->NH2#+# 
   2.17e-17	 2.17e-17	 2.17e-17		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-6.04e-17	-6.04e-17	-6.04e-17	-6.04e-17	-6.04e-17	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.79e-16	-3.79e-16	-3.79e-16	-3.79e-16	-3.79e-16	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-10	-3.32e-10	-3.32e-10	-3.32e-10	-3.32e-10	
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
-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+00	-1.98e+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
  -1.98	  -1.98	  -1.98	  -1.98	  -1.98		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.54e-02	-1.54e-02	-1.54e-02		Q_H  
  -6.04e-17	-6.04e-17	-6.04e-17		Q_N  
  -3.79e-16	-3.79e-16	-3.79e-16		Q_NH 
  -3.32e-10	-3.32e-10	-3.32e-10		Q_NH2
  -1.98e+00	-1.98e+00	-1.98e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.02	  -0.02	  -0.02		Q_H
  -1.98	  -1.98	  -1.98		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-5.82e-03	-5.82e-03	-5.82e-03	-5.82e-03	-5.82e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.82e-03	-5.82e-03	-5.82e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   335/  401; Percent :  83.54%; Used Time :      00:09:07; Left Time :      00:01:50

D:\CATKINAS\Examples/result_curve/par1/data340.mat

Run the sample 341 now @ E1/eV: 1.4 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.460    0.720   -0.260    1.537    0.720    0.817    4.34e+01   5.73e+07   7.58e-07    TST     TST
(2):N2+2#<->2N#         3.724    0.924    2.800    5.228    0.924    4.304    9.88e-27   1.69e+06   5.85e-33    TST     TST
(3):N#+H#<->NH#+#       1.349    1.739   -0.390    1.349    1.739   -0.390    1.12e+03   1.34e+00   8.33e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.196    2.276   -1.080    1.196    2.276   -1.080    1.56e+04   1.28e-04   1.22e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.444    1.464   -0.020    1.444    3.040   -1.596    2.16e+02   2.42e-10   8.94e+11    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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^-0195, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.473
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
Q_H      =   7.4830931204e-03
Q_N      =   2.5416210096e-17
Q_NH     =   1.5957906389e-16
Q_NH2    =   1.4720352784e-10
Q_v      =   9.9251690673e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    3.2082471792628194e+03     3.2082471792628194e+03     7.2701969978061534e-25     1.0000000000000000e+00    (1):H2+2#<->2H#         1.537    0.817    5.225   4.34e+01   5.73e+07   7.58e-07 
2    :    2.4343052153114277e-25     1.0906216042709863e-27     2.4233989992687180e-25     4.4802171782368713e-03    (2):N2+2#<->2N#         5.228    4.304    5.225   9.88e-27   1.69e+06   5.85e-33 
3    :    2.1233415459603901e-16     2.1233415411135919e-16     4.8467979985374359e-25     9.9999999771737236e-01    (3):N#+H#<->NH#+#       1.349   -0.390    5.225   1.12e+03   1.34e+00   8.33e+02 
4    :    1.8647824794180628e-14     1.8647824793695949e-14     4.8467979985374359e-25     9.9999999997400879e-01    (4):NH#+H#<->NH2#+#     1.196   -1.080    5.225   1.56e+04   1.28e-04   1.22e+08 
5    :    2.3818828805536891e-10     2.3818828805536839e-10     4.8467979985374359e-25     9.9999999999999800e-01    (5):NH2#+H#<->NH3+2#    1.444   -1.596    5.225   2.16e+02   2.42e-10   8.94e+11 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.2701969978061534e-25	   -2.4233989992687180e-25	    4.8467979985374359e-25	
Eapp : 	                     5.225	                     5.225	                     5.225	

Elapsed time: 00:00:04.987. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.36e-30	1.36e-30	1.36e-30	1.36e-30	1.36e-30	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.052. 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-11	2.05e-11	2.05e-11	2.05e-11	2.05e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
2.34e-13	2.34e-13	2.34e-13	2.34e-13	2.34e-13	
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
1.83e-17	1.83e-17	1.83e-17	1.83e-17	1.83e-17	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.36e-30	 1.36e-30	 1.36e-30		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.05e-11	 2.05e-11	 2.05e-11		(3):N#+H#<->NH#+#   
   2.34e-13	 2.34e-13	 2.34e-13		(4):NH#+H#<->NH2#+# 
   1.83e-17	 1.83e-17	 1.83e-17		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.50e-02	-1.50e-02	-1.50e-02	-1.50e-02	-1.50e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.08e-17	-5.08e-17	-5.08e-17	-5.08e-17	-5.08e-17	
Calculate the degree of rate control of intermediate of species (Q_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
-3.19e-16	-3.19e-16	-3.19e-16	-3.19e-16	-3.19e-16	
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
-2.94e-10	-2.94e-10	-2.94e-10	-2.94e-10	-2.94e-10	
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.50e-02	-1.50e-02	-1.50e-02		Q_H  
  -5.08e-17	-5.08e-17	-5.08e-17		Q_N  
  -3.19e-16	-3.19e-16	-3.19e-16		Q_NH 
  -2.94e-10	-2.94e-10	-2.94e-10		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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-03	-6.02e-03	-6.02e-03	-6.02e-03	-6.02e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.02e-03	-6.02e-03	-6.02e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   352/  401; Percent :  87.78%; Used Time :      00:09:33; Left Time :      00:01:21

D:\CATKINAS\Examples/result_curve/par1/data341.mat

Run the sample 342 now @ E1/eV: 1.41 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.461    0.718   -0.257    1.539    0.718    0.820    4.22e+01   5.87e+07   7.20e-07    TST     TST
(2):N2+2#<->2N#         3.740    0.920    2.820    5.244    0.920    4.324    7.55e-27   1.82e+06   4.15e-33    TST     TST
(3):N#+H#<->NH#+#       1.348    1.740   -0.392    1.348    1.740   -0.392    1.12e+03   1.32e+00   8.55e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.194    2.278   -1.085    1.194    2.278   -1.085    1.61e+04   1.22e-04   1.32e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.441    1.470   -0.029    1.441    3.046   -1.604    2.26e+02   2.19e-10   1.04e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.152. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.493
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
Q_H      =   7.2934222785e-03
Q_N      =   2.1394818241e-17
Q_NH     =   1.3433021897e-16
Q_NH2    =   1.3049130695e-10
Q_v      =   9.9270657759e-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    :    3.1210619908921258e+03     3.1210619908921258e+03     5.5576510582318570e-25     1.0000000000000000e+00    (1):H2+2#<->2H#         1.539    0.820    5.241   4.22e+01   5.87e+07   7.20e-07 
2    :    1.8608875330333366e-25     8.3371802893843915e-28     1.8525503527439523e-25     4.4802171766900835e-03    (2):N2+2#<->2N#         5.244    4.324    5.241   7.55e-27   1.82e+06   4.15e-33 
3    :    1.7538336498789736e-16     1.7538336461738729e-16     3.7051007054879046e-25     9.9999999788742755e-01    (3):N#+H#<->NH#+#       1.348   -0.392    5.241   1.12e+03   1.32e+00   8.55e+02 
4    :    1.5818543057845396e-14     1.5818543057474887e-14     3.7051007054879046e-25     9.9999999997657751e-01    (4):NH#+H#<->NH2#+#     1.194   -1.085    5.241   1.61e+04   1.22e-04   1.32e+08 
5    :    2.1536058348915806e-10     2.1536058348915768e-10     3.7051007054879046e-25     9.9999999999999833e-01    (5):NH2#+H#<->NH3+2#    1.441   -1.604    5.241   2.26e+02   2.19e-10   1.04e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.5576510582318570e-25	   -1.8525503527439523e-25	    3.7051007054879046e-25	
Eapp : 	                     5.241	                     5.241	                     5.241	

Elapsed time: 00:00:05.130. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.11e-30	1.11e-30	1.11e-30	1.11e-30	1.11e-30	
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: 00:00:00.051. 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-11	1.90e-11	1.90e-11	1.90e-11	1.90e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.11e-13	2.11e-13	2.11e-13	2.11e-13	2.11e-13	
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
1.55e-17	1.55e-17	1.55e-17	1.55e-17	1.55e-17	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.11e-30	 1.11e-30	 1.11e-30		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.90e-11	 1.90e-11	 1.90e-11		(3):N#+H#<->NH#+#   
   2.11e-13	 2.11e-13	 2.11e-13		(4):NH#+H#<->NH2#+# 
   1.55e-17	 1.55e-17	 1.55e-17		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.46e-02	-1.46e-02	-1.46e-02	-1.46e-02	-1.46e-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
-4.28e-17	-4.28e-17	-4.28e-17	-4.28e-17	-4.28e-17	
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
-2.69e-16	-2.69e-16	-2.69e-16	-2.69e-16	-2.69e-16	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.61e-10	-2.61e-10	-2.61e-10	-2.61e-10	-2.61e-10	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.46e-02	-1.46e-02	-1.46e-02		Q_H  
  -4.28e-17	-4.28e-17	-4.28e-17		Q_N  
  -2.69e-16	-2.69e-16	-2.69e-16		Q_NH 
  -2.61e-10	-2.61e-10	-2.61e-10		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		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
-6.21e-03	-6.21e-03	-6.21e-03	-6.21e-03	-6.21e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.21e-03	-6.21e-03	-6.21e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   179/  401; Percent :  44.63%; Used Time :      00:05:09; Left Time :      00:06:32

D:\CATKINAS\Examples/result_curve/par1/data342.mat

Run the sample 343 now @ E1/eV: 1.42 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.463    0.717   -0.254    1.540    0.717    0.823    4.11e+01   6.01e+07   6.83e-07    TST     TST
(2):N2+2#<->2N#         3.755    0.915    2.840    5.259    0.915    4.344    5.77e-27   1.96e+06   2.94e-33    TST     TST
(3):N#+H#<->NH#+#       1.348    1.741   -0.393    1.348    1.741   -0.393    1.13e+03   1.29e+00   8.77e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.192    2.281   -1.089    1.192    2.281   -1.089    1.67e+04   1.17e-04   1.43e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.439    1.476   -0.037    1.439    3.052   -1.613    2.37e+02   1.98e-10   1.20e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.130. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.468
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
Q_H      =   7.1085245124e-03
Q_N      =   1.8009609957e-17
Q_NH     =   1.1307573741e-16
Q_NH2    =   1.1567588738e-10
Q_v      =   9.9289147537e-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    :    3.0362166756713627e+03     3.0362166756713627e+03     4.2484661796202649e-25     1.0000000000000000e+00    (1):H2+2#<->2H#         1.540    0.823    5.256   4.11e+01   6.01e+07   6.83e-07 
2    :    1.4225286304090112e-25     6.3732372022562451e-28     1.4161553932067552e-25     4.4802171752590918e-03    (2):N2+2#<->2N#         5.259    4.344    5.256   5.77e-27   1.96e+06   2.94e-33 
3    :    1.4486141805229616e-16     1.4486141776906509e-16     2.8323107864135104e-25     9.9999999804481354e-01    (3):N#+H#<->NH#+#       1.348   -0.393    5.256   1.13e+03   1.29e+00   8.77e+02 
4    :    1.3418395077284302e-14     1.3418395077001071e-14     2.8323107864135104e-25     9.9999999997889233e-01    (4):NH#+H#<->NH2#+#     1.192   -1.089    5.256   1.67e+04   1.17e-04   1.43e+08 
5    :    1.9471877477334744e-10     1.9471877477334716e-10     2.8323107864135104e-25     9.9999999999999856e-01    (5):NH2#+H#<->NH3+2#    1.439   -1.613    5.256   2.37e+02   1.98e-10   1.20e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.2484661796202649e-25	   -1.4161553932067552e-25	    2.8323107864135104e-25	
Eapp : 	                     5.256	                     5.256	                     5.256	

Elapsed time: 00:00:05.055. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
8.94e-31	8.94e-31	8.94e-31	8.94e-31	8.94e-31	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.76e-11	1.76e-11	1.76e-11	1.76e-11	1.76e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.90e-13	1.90e-13	1.90e-13	1.90e-13	1.90e-13	
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
1.31e-17	1.31e-17	1.31e-17	1.31e-17	1.31e-17	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.94e-31	 8.94e-31	 8.94e-31		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.76e-11	 1.76e-11	 1.76e-11		(3):N#+H#<->NH#+#   
   1.90e-13	 1.90e-13	 1.90e-13		(4):NH#+H#<->NH2#+# 
   1.31e-17	 1.31e-17	 1.31e-17		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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: 00:00:00.047. 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-17	-3.60e-17	-3.60e-17	-3.60e-17	-3.60e-17	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.26e-16	-2.26e-16	-2.26e-16	-2.26e-16	-2.26e-16	
Calculate the degree of rate control of intermediate of species (Q_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
-2.31e-10	-2.31e-10	-2.31e-10	-2.31e-10	-2.31e-10	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.42e-02	-1.42e-02	-1.42e-02		Q_H  
  -3.60e-17	-3.60e-17	-3.60e-17		Q_N  
  -2.26e-16	-2.26e-16	-2.26e-16		Q_NH 
  -2.31e-10	-2.31e-10	-2.31e-10		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		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
-6.39e-03	-6.39e-03	-6.39e-03	-6.39e-03	-6.39e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.066. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.39e-03	-6.39e-03	-6.39e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		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
1.56e+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    :   286/  401; Percent :  71.32%; Used Time :      00:07:51; Left Time :      00:03:13

D:\CATKINAS\Examples/result_curve/par1/data343.mat

Run the sample 344 now @ E1/eV: 1.43 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.464    0.715   -0.251    1.542    0.715    0.826    3.99e+01   6.15e+07   6.49e-07    TST     TST
(2):N2+2#<->2N#         3.771    0.911    2.860    5.275    0.911    4.364    4.41e-27   2.12e+06   2.08e-33    TST     TST
(3):N#+H#<->NH#+#       1.347    1.742   -0.395    1.347    1.742   -0.395    1.14e+03   1.27e+00   9.00e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.190    2.283   -1.093    1.190    2.283   -1.093    1.73e+04   1.12e-04   1.54e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.436    1.481   -0.045    1.436    3.057   -1.621    2.48e+02   1.79e-10   1.39e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.169. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.514
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
Q_H      =   6.9282814316e-03
Q_N      =   1.5159956754e-17
Q_NH     =   9.5183809838e-17
Q_NH2    =   1.0254206240e-10
Q_v      =   9.9307171847e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.9536499664320945e+03     2.9536499664320945e+03     3.2476480149818906e-25     1.0000000000000000e+00    (1):H2+2#<->2H#         1.542    0.826    5.272   3.99e+01   6.15e+07   6.49e-07 
2    :    1.0874212215594289e-25     4.8718832321321627e-28     1.0825493383272968e-25     4.4802171739352133e-03    (2):N2+2#<->2N#         5.275    4.364    5.272   4.41e-27   2.12e+06   2.08e-33 
3    :    1.1965007211043348e-16     1.1965007189392363e-16     2.1650986766545936e-25     9.9999999819047436e-01    (3):N#+H#<->NH#+#       1.347   -0.395    5.272   1.14e+03   1.27e+00   9.00e+02 
4    :    1.1382314125765287e-14     1.1382314125548778e-14     2.1650986766545936e-25     9.9999999998097844e-01    (4):NH#+H#<->NH2#+#     1.190   -1.093    5.272   1.73e+04   1.12e-04   1.54e+08 
5    :    1.7605377259203473e-10     1.7605377259203450e-10     2.1650986766545936e-25     9.9999999999999878e-01    (5):NH2#+H#<->NH3+2#    1.436   -1.621    5.272   2.48e+02   1.79e-10   1.39e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.2476480149818906e-25	   -1.0825493383272968e-25	    2.1650986766545936e-25	
Eapp : 	                     5.272	                     5.272	                     5.272	

Elapsed time: 00:00:05.002. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
7.23e-31	7.23e-31	7.23e-31	7.23e-31	7.23e-31	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.049. 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-11	1.63e-11	1.63e-11	1.63e-11	1.63e-11	
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
1.71e-13	1.71e-13	1.71e-13	1.71e-13	1.71e-13	
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
1.11e-17	1.11e-17	1.11e-17	1.11e-17	1.11e-17	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.23e-31	 7.23e-31	 7.23e-31		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.63e-11	 1.63e-11	 1.63e-11		(3):N#+H#<->NH#+#   
   1.71e-13	 1.71e-13	 1.71e-13		(4):NH#+H#<->NH2#+# 
   1.11e-17	 1.11e-17	 1.11e-17		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-3.03e-17	-3.03e-17	-3.03e-17	-3.03e-17	-3.03e-17	
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
-1.90e-16	-1.90e-16	-1.90e-16	-1.90e-16	-1.90e-16	
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
-2.05e-10	-2.05e-10	-2.05e-10	-2.05e-10	-2.05e-10	
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.39e-02	-1.39e-02	-1.39e-02		Q_H  
  -3.03e-17	-3.03e-17	-3.03e-17		Q_N  
  -1.90e-16	-1.90e-16	-1.90e-16		Q_NH 
  -2.05e-10	-2.05e-10	-2.05e-10		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.57e-03	-6.57e-03	-6.57e-03	-6.57e-03	-6.57e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.57e-03	-6.57e-03	-6.57e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :    47/  401; Percent :  11.72%; Used Time :      00:01:48; Left Time :      00:13:53

D:\CATKINAS\Examples/result_curve/par1/data344.mat

Run the sample 345 now @ E1/eV: 1.44 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.466    0.714   -0.248    1.543    0.714    0.829    3.88e+01   6.30e+07   6.16e-07    TST     TST
(2):N2+2#<->2N#         3.786    0.906    2.880    5.291    0.906    4.384    3.37e-27   2.29e+06   1.47e-33    TST     TST
(3):N#+H#<->NH#+#       1.347    1.743   -0.396    1.347    1.743   -0.396    1.15e+03   1.24e+00   9.24e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.188    2.286   -1.098    1.188    2.286   -1.098    1.78e+04   1.07e-04   1.67e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.433    1.487   -0.054    1.433    3.063   -1.630    2.59e+02   1.61e-10   1.61e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.129. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.443
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
Q_H      =   6.7525774957e-03
Q_N      =   1.2761144271e-17
Q_NH     =   8.0122545828e-17
Q_NH2    =   9.0899031771e-11
Q_v      =   9.9324742241e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.8733021203582889e+03     2.8733021203582889e+03     2.4825713769087361e-25     1.0000000000000000e+00    (1):H2+2#<->2H#         1.543    0.829    5.288   3.88e+01   6.30e+07   6.16e-07 
2    :    8.3124796370468244e-26     3.7241714017702848e-28     8.2752379230291212e-26     4.4802171727104188e-03    (2):N2+2#<->2N#         5.291    4.384    5.288   3.37e-27   2.29e+06   1.47e-33 
3    :    9.8825540690409817e-17     9.8825540524905061e-17     1.6550475846058242e-25     9.9999999832528352e-01    (3):N#+H#<->NH#+#       1.347   -0.396    5.288   1.15e+03   1.24e+00   9.24e+02 
4    :    9.6550952204517202e-15     9.6550952202862156e-15     1.6550475846058242e-25     9.9999999998285827e-01    (4):NH#+H#<->NH2#+#     1.188   -1.098    5.288   1.78e+04   1.07e-04   1.67e+08 
5    :    1.5917646126218056e-10     1.5917646126218038e-10     1.6550475846058242e-25     9.9999999999999900e-01    (5):NH2#+H#<->NH3+2#    1.433   -1.630    5.288   2.59e+02   1.61e-10   1.61e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.4825713769087361e-25	   -8.2752379230291212e-26	    1.6550475846058242e-25	
Eapp : 	                     5.288	                     5.288	                     5.288	

Elapsed time: 00:00:04.819. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.048. 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-31	5.83e-31	5.83e-31	5.83e-31	5.83e-31	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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 barrier of reaction ((3):N#+H#<->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
1.51e-11	1.51e-11	1.51e-11	1.51e-11	1.51e-11	
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
1.54e-13	1.54e-13	1.54e-13	1.54e-13	1.54e-13	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.36e-18	9.36e-18	9.36e-18	9.36e-18	9.36e-18	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.83e-31	 5.83e-31	 5.83e-31		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.51e-11	 1.51e-11	 1.51e-11		(3):N#+H#<->NH#+#   
   1.54e-13	 1.54e-13	 1.54e-13		(4):NH#+H#<->NH2#+# 
   9.36e-18	 9.36e-18	 9.36e-18		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.35e-02	-1.35e-02	-1.35e-02	-1.35e-02	-1.35e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.55e-17	-2.55e-17	-2.55e-17	-2.55e-17	-2.55e-17	
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
-1.60e-16	-1.60e-16	-1.60e-16	-1.60e-16	-1.60e-16	
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
-1.82e-10	-1.82e-10	-1.82e-10	-1.82e-10	-1.82e-10	
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.35e-02	-1.35e-02	-1.35e-02		Q_H  
  -2.55e-17	-2.55e-17	-2.55e-17		Q_N  
  -1.60e-16	-1.60e-16	-1.60e-16		Q_NH 
  -1.82e-10	-1.82e-10	-1.82e-10		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.75e-03	-6.75e-03	-6.75e-03	-6.75e-03	-6.75e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.75e-03	-6.75e-03	-6.75e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   293/  401; Percent :  73.06%; Used Time :      00:08:03; Left Time :      00:03:01

D:\CATKINAS\Examples/result_curve/par1/data345.mat

Run the sample 346 now @ E1/eV: 1.45 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.468    0.713   -0.245    1.545    0.713    0.832    3.78e+01   6.45e+07   5.85e-07    TST     TST
(2):N2+2#<->2N#         3.802    0.902    2.900    5.306    0.902    4.404    2.58e-27   2.47e+06   1.04e-33    TST     TST
(3):N#+H#<->NH#+#       1.347    1.744   -0.398    1.347    1.744   -0.398    1.15e+03   1.22e+00   9.48e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.186    2.288   -1.103    1.186    2.288   -1.103    1.85e+04   1.02e-04   1.80e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.431    1.493   -0.063    1.431    3.069   -1.638    2.71e+02   1.46e-10   1.86e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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^-0195, |dlog(y)/dt| ~= 10^15712. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.483
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
Q_H      =   6.5812999502e-03
Q_N      =   1.0741856000e-17
Q_NH     =   6.7444175182e-17
Q_NH2    =   8.0577635256e-11
Q_v      =   9.9341869997e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.7951148852750816e+03     2.7951148852750816e+03     1.8977134544963288e-25     1.0000000000000000e+00    (1):H2+2#<->2H#         1.545    0.832    5.304   3.78e+01   6.45e+07   5.85e-07 
2    :    6.3541796196309192e-26     2.8468104643156838e-28     6.3257115149877618e-26     4.4802171715772800e-03    (2):N2+2#<->2N#         5.306    4.404    5.304   2.58e-27   2.47e+06   1.04e-33 
3    :    8.1624688364468591e-17     8.1624688237954357e-17     1.2651423029975524e-25     9.9999999845004950e-01    (3):N#+H#<->NH#+#       1.347   -0.398    5.304   1.15e+03   1.22e+00   9.48e+02 
4    :    8.1899011155252589e-15     8.1899011153987446e-15     1.2651423029975524e-25     9.9999999998455236e-01    (4):NH#+H#<->NH2#+#     1.186   -1.103    5.304   1.85e+04   1.02e-04   1.80e+08 
5    :    1.4391579386471476e-10     1.4391579386471463e-10     1.2651423029975524e-25     9.9999999999999911e-01    (5):NH2#+H#<->NH3+2#    1.431   -1.638    5.304   2.71e+02   1.46e-10   1.86e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.8977134544963288e-25	   -6.3257115149877618e-26	    1.2651423029975524e-25	
Eapp : 	                     5.304	                     5.304	                     5.304	

Elapsed time: 00:00:04.959. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
4.70e-31	4.70e-31	4.70e-31	4.70e-31	4.70e-31	
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
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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.40e-11	1.40e-11	1.40e-11	1.40e-11	1.40e-11	
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
1.39e-13	1.39e-13	1.39e-13	1.39e-13	1.39e-13	
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
7.91e-18	7.91e-18	7.91e-18	7.91e-18	7.91e-18	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.70e-31	 4.70e-31	 4.70e-31		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.40e-11	 1.40e-11	 1.40e-11		(3):N#+H#<->NH#+#   
   1.39e-13	 1.39e-13	 1.39e-13		(4):NH#+H#<->NH2#+# 
   7.91e-18	 7.91e-18	 7.91e-18		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.32e-02	-1.32e-02	-1.32e-02	-1.32e-02	-1.32e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.15e-17	-2.15e-17	-2.15e-17	-2.15e-17	-2.15e-17	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.35e-16	-1.35e-16	-1.35e-16	-1.35e-16	-1.35e-16	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.61e-10	-1.61e-10	-1.61e-10	-1.61e-10	-1.61e-10	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.32e-02	-1.32e-02	-1.32e-02		Q_H  
  -2.15e-17	-2.15e-17	-2.15e-17		Q_N  
  -1.35e-16	-1.35e-16	-1.35e-16		Q_NH 
  -1.61e-10	-1.61e-10	-1.61e-10		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-6.92e-03	-6.92e-03	-6.92e-03	-6.92e-03	-6.92e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.091. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.92e-03	-6.92e-03	-6.92e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   138/  401; Percent :  34.41%; Used Time :      00:04:06; Left Time :      00:07:59

D:\CATKINAS\Examples/result_curve/par1/data346.mat

Run the sample 347 now @ E1/eV: 1.46 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.469    0.711   -0.242    1.547    0.711    0.835    3.67e+01   6.61e+07   5.56e-07    TST     TST
(2):N2+2#<->2N#         3.818    0.898    2.920    5.322    0.898    4.424    1.97e-27   2.66e+06   7.39e-34    TST     TST
(3):N#+H#<->NH#+#       1.346    1.745   -0.399    1.346    1.745   -0.399    1.16e+03   1.20e+00   9.73e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.184    2.291   -1.107    1.184    2.291   -1.107    1.91e+04   9.79e-05   1.95e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.428    1.499   -0.071    1.428    3.075   -1.647    2.84e+02   1.32e-10   2.15e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.171. Time's up, return with the residue |dy/dt| ~= 10^-0193, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.541
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
Q_H      =   6.4143387635e-03
Q_N      =   9.0420547858e-18
Q_NH     =   5.6771746618e-17
Q_NH2    =   7.1427899484e-11
Q_v      =   9.9358566117e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.7190314664532707e+03     2.7190314664532707e+03     1.4506269125287088e-25     1.0000000000000000e+00    (1):H2+2#<->2H#         1.547    0.835    5.319   3.67e+01   6.61e+07   5.56e-07 
2    :    4.8571842821838260e-26     2.1761240421463215e-28     4.8354230417623626e-26     4.4802171705289303e-03    (2):N2+2#<->2N#         5.322    4.424    5.319   1.97e-27   2.66e+06   7.39e-34 
3    :    6.7417101093593175e-17     6.7417100996884708e-17     9.6708460835247252e-26     9.9999999856552035e-01    (3):N#+H#<->NH#+#       1.346   -0.399    5.319   1.16e+03   1.20e+00   9.73e+02 
4    :    6.9469945136148838e-15     6.9469945135181750e-15     9.6708460835247252e-26     9.9999999998607914e-01    (4):NH#+H#<->NH2#+#     1.184   -1.107    5.319   1.91e+04   9.79e-05   1.95e+08 
5    :    1.3011706866858458e-10     1.3011706866858450e-10     9.6708460835247252e-26     9.9999999999999922e-01    (5):NH2#+H#<->NH3+2#    1.428   -1.647    5.319   2.84e+02   1.32e-10   2.15e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.4506269125287088e-25	   -4.8354230417623626e-26	    9.6708460835247252e-26	
Eapp : 	                     5.319	                     5.319	                     5.319	

Elapsed time: 00:00:04.938. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.049. 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-31	3.78e-31	3.78e-31	3.78e-31	3.78e-31	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.29e-11	1.29e-11	1.29e-11	1.29e-11	1.29e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.25e-13	1.25e-13	1.25e-13	1.25e-13	1.25e-13	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
6.69e-18	6.69e-18	6.69e-18	6.69e-18	6.69e-18	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.78e-31	 3.78e-31	 3.78e-31		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.29e-11	 1.29e-11	 1.29e-11		(3):N#+H#<->NH#+#   
   1.25e-13	 1.25e-13	 1.25e-13		(4):NH#+H#<->NH2#+# 
   6.69e-18	 6.69e-18	 6.69e-18		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.28e-02	-1.28e-02	-1.28e-02	-1.28e-02	-1.28e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-17	-1.81e-17	-1.81e-17	-1.81e-17	-1.81e-17	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.14e-16	-1.14e-16	-1.14e-16	-1.14e-16	-1.14e-16	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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 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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.28e-02	-1.28e-02	-1.28e-02		Q_H  
  -1.81e-17	-1.81e-17	-1.81e-17		Q_N  
  -1.14e-16	-1.14e-16	-1.14e-16		Q_NH 
  -1.43e-10	-1.43e-10	-1.43e-10		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-7.09e-03	-7.09e-03	-7.09e-03	-7.09e-03	-7.09e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.09e-03	-7.09e-03	-7.09e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   183/  401; Percent :  45.63%; Used Time :      00:05:14; Left Time :      00:06:21

D:\CATKINAS\Examples/result_curve/par1/data347.mat

Run the sample 348 now @ E1/eV: 1.47 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.471    0.710   -0.239    1.548    0.710    0.838    3.57e+01   6.77e+07   5.28e-07    TST     TST
(2):N2+2#<->2N#         3.833    0.893    2.940    5.337    0.893    4.444    1.50e-27   2.87e+06   5.24e-34    TST     TST
(3):N#+H#<->NH#+#       1.346    1.746   -0.401    1.346    1.746   -0.401    1.17e+03   1.17e+00   9.98e+02    TST     TST
(4):NH#+H#<->NH2#+#     1.182    2.294   -1.111    1.182    2.294   -1.111    1.97e+04   9.37e-05   2.11e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.425    1.505   -0.080    1.425    3.081   -1.655    2.97e+02   1.19e-10   2.49e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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^-0194, |dlog(y)/dt| ~= 10^15422. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.475
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
Q_H      =   6.2515865650e-03
Q_N      =   7.6111992337e-18
Q_NH     =   4.7787929253e-17
Q_NH2    =   6.3316862742e-11
Q_v      =   9.9374841337e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.6449964939354177e+03     2.6449964939354177e+03     1.1088610296226638e-25     1.0000000000000000e+00    (1):H2+2#<->2H#         1.548    0.838    5.335   3.57e+01   6.77e+07   5.28e-07 
2    :    3.7128377515176824e-26     1.6634319442136408e-28     3.6962034320755463e-26     4.4802171695590151e-03    (2):N2+2#<->2N#         5.337    4.444    5.335   1.50e-27   2.87e+06   5.24e-34 
3    :    5.5682010597345490e-17     5.5682010523421421e-17     7.3924068641510925e-26     9.9999999867238865e-01    (3):N#+H#<->NH#+#       1.346   -0.401    5.335   1.17e+03   1.17e+00   9.98e+02 
4    :    5.8926622623447756e-15     5.8926622622708515e-15     7.3924068641510925e-26     9.9999999998745492e-01    (4):NH#+H#<->NH2#+#     1.182   -1.111    5.335   1.97e+04   9.37e-05   2.11e+08 
5    :    1.1764036963757913e-10     1.1764036963757905e-10     7.3924068641510925e-26     9.9999999999999933e-01    (5):NH2#+H#<->NH3+2#    1.425   -1.655    5.335   2.97e+02   1.19e-10   2.49e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1088610296226638e-25	   -3.6962034320755463e-26	    7.3924068641510925e-26	
Eapp : 	                     5.335	                     5.335	                     5.335	

Elapsed time: 00:00:04.932. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
3.04e-31	3.04e-31	3.04e-31	3.04e-31	3.04e-31	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. 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-11	1.19e-11	1.19e-11	1.19e-11	1.19e-11	
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
1.13e-13	1.13e-13	1.13e-13	1.13e-13	1.13e-13	
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
5.66e-18	5.66e-18	5.66e-18	5.66e-18	5.66e-18	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.04e-31	 3.04e-31	 3.04e-31		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.19e-11	 1.19e-11	 1.19e-11		(3):N#+H#<->NH#+#   
   1.13e-13	 1.13e-13	 1.13e-13		(4):NH#+H#<->NH2#+# 
   5.66e-18	 5.66e-18	 5.66e-18		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.25e-02	-1.25e-02	-1.25e-02	-1.25e-02	-1.25e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.52e-17	-1.52e-17	-1.52e-17	-1.52e-17	-1.52e-17	
Calculate the degree of rate control of intermediate of species (Q_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
-9.56e-17	-9.56e-17	-9.56e-17	-9.56e-17	-9.56e-17	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.27e-10	-1.27e-10	-1.27e-10	-1.27e-10	-1.27e-10	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.25e-02	-1.25e-02	-1.25e-02		Q_H  
  -1.52e-17	-1.52e-17	-1.52e-17		Q_N  
  -9.56e-17	-9.56e-17	-9.56e-17		Q_NH 
  -1.27e-10	-1.27e-10	-1.27e-10		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-7.25e-03	-7.25e-03	-7.25e-03	-7.25e-03	-7.25e-03	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.25e-03	-7.25e-03	-7.25e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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    :   188/  401; Percent :  46.88%; Used Time :      00:05:23; Left Time :      00:06:13

D:\CATKINAS\Examples/result_curve/par1/data348.mat

Run the sample 349 now @ E1/eV: 1.48 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.473    0.709   -0.236    1.550    0.709    0.841    3.47e+01   6.93e+07   5.01e-07    TST     TST
(2):N2+2#<->2N#         3.849    0.889    2.960    5.353    0.889    4.464    1.15e-27   3.10e+06   3.71e-34    TST     TST
(3):N#+H#<->NH#+#       1.345    1.747   -0.402    1.345    1.747   -0.402    1.18e+03   1.15e+00   1.02e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.180    2.296   -1.116    1.180    2.296   -1.116    2.04e+04   8.96e-05   2.28e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.423    1.511   -0.088    1.423    3.087   -1.664    3.11e+02   1.08e-10   2.89e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.137. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.485
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
Q_H      =   6.0929385845e-03
Q_N      =   6.4067420934e-18
Q_NH     =   4.0225584501e-17
Q_NH2    =   5.6126646230e-11
Q_v      =   9.9390706136e-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    :    2.5729559903883328e+03     2.5729559903883328e+03     8.4760771481284467e-26     1.0000000000000000e+00    (1):H2+2#<->2H#         1.550    0.841    5.351   3.47e+01   6.93e+07   5.01e-07 
2    :    2.8380742383045370e-26     1.2715188928388344e-28     2.8253590493761489e-26     4.4802171686616574e-03    (2):N2+2#<->2N#         5.353    4.464    5.351   1.15e-27   3.10e+06   3.71e-34 
3    :    4.5989229461994736e-17     4.5989229405487557e-17     5.6507180987522978e-26     9.9999999877129531e-01    (3):N#+H#<->NH#+#       1.345   -0.402    5.351   1.18e+03   1.15e+00   1.02e+03 
4    :    4.9983024797755173e-15     4.9983024797190104e-15     5.6507180987522978e-26     9.9999999998869471e-01    (4):NH#+H#<->NH2#+#     1.180   -1.116    5.351   2.04e+04   8.96e-05   2.28e+08 
5    :    1.0635915543831550e-10     1.0635915543831545e-10     5.6507180987522978e-26     9.9999999999999944e-01    (5):NH2#+H#<->NH3+2#    1.423   -1.664    5.351   3.11e+02   1.08e-10   2.89e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.4760771481284467e-26	   -2.8253590493761489e-26	    5.6507180987522978e-26	
Eapp : 	                     5.351	                     5.351	                     5.351	

Elapsed time: 00:00:05.035. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.44e-31	2.44e-31	2.44e-31	2.44e-31	2.44e-31	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.059. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.11e-11	1.11e-11	1.11e-11	1.11e-11	1.11e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.02e-13	1.02e-13	1.02e-13	1.02e-13	1.02e-13	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.78e-18	4.78e-18	4.78e-18	4.78e-18	4.78e-18	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.44e-31	 2.44e-31	 2.44e-31		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.11e-11	 1.11e-11	 1.11e-11		(3):N#+H#<->NH#+#   
   1.02e-13	 1.02e-13	 1.02e-13		(4):NH#+H#<->NH2#+# 
   4.78e-18	 4.78e-18	 4.78e-18		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.22e-02	-1.22e-02	-1.22e-02	-1.22e-02	-1.22e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.28e-17	-1.28e-17	-1.28e-17	-1.28e-17	-1.28e-17	
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
-8.05e-17	-8.05e-17	-8.05e-17	-8.05e-17	-8.05e-17	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.12e-10	-1.12e-10	-1.12e-10	-1.12e-10	-1.12e-10	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.22e-02	-1.22e-02	-1.22e-02		Q_H  
  -1.28e-17	-1.28e-17	-1.28e-17		Q_N  
  -8.05e-17	-8.05e-17	-8.05e-17		Q_NH 
  -1.12e-10	-1.12e-10	-1.12e-10		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-7.41e-03	-7.41e-03	-7.41e-03	-7.41e-03	-7.41e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.41e-03	-7.41e-03	-7.41e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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    :    65/  401; Percent :  16.20%; Used Time :      00:02:14; Left Time :      00:11:50

D:\CATKINAS\Examples/result_curve/par1/data349.mat

Run the sample 350 now @ E1/eV: 1.49 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.474    0.707   -0.233    1.551    0.707    0.844    3.38e+01   7.10e+07   4.76e-07    TST     TST
(2):N2+2#<->2N#         3.864    0.884    2.980    5.369    0.884    4.484    8.78e-28   3.34e+06   2.63e-34    TST     TST
(3):N#+H#<->NH#+#       1.345    1.749   -0.404    1.345    1.749   -0.404    1.19e+03   1.13e+00   1.05e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.178    2.299   -1.121    1.178    2.299   -1.121    2.11e+04   8.57e-05   2.46e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.420    1.517   -0.097    1.420    3.093   -1.672    3.25e+02   9.73e-11   3.34e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 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^-0193, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.456
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
Q_H      =   5.9382925928e-03
Q_N      =   5.3928660514e-18
Q_NH     =   3.3859828585e-17
Q_NH2    =   4.9752743866e-11
Q_v      =   9.9406170736e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.5028573394856771e+03     2.5028573394856771e+03     6.4790176381181693e-26     1.0000000000000000e+00    (1):H2+2#<->2H#         1.551    0.844    5.366   3.38e+01   7.10e+07   4.76e-07 
2    :    2.1693918928414526e-26     9.7193468020625846e-29     2.1596725460393899e-26     4.4802171678314240e-03    (2):N2+2#<->2N#         5.369    4.484    5.366   8.78e-28   3.34e+06   2.63e-34 
3    :    3.7983400142094071e-17     3.7983400098900620e-17     4.3193450920787797e-26     9.9999999886283353e-01    (3):N#+H#<->NH#+#       1.345   -0.404    5.366   1.19e+03   1.13e+00   1.05e+03 
4    :    4.2396499471827617e-15     4.2396499471395685e-15     4.3193450920787797e-26     9.9999999998981204e-01    (4):NH#+H#<->NH2#+#     1.178   -1.121    5.366   2.11e+04   8.57e-05   2.46e+08 
5    :    9.6158982842832641e-11     9.6158982842832590e-11     4.3193450920787797e-26     9.9999999999999956e-01    (5):NH2#+H#<->NH3+2#    1.420   -1.672    5.366   3.25e+02   9.73e-11   3.34e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.4790176381181693e-26	   -2.1596725460393899e-26	    4.3193450920787797e-26	
Eapp : 	                     5.366	                     5.366	                     5.366	

Elapsed time: 00:00:04.845. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.96e-31	1.96e-31	1.96e-31	1.96e-31	1.96e-31	
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: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.02e-11	1.02e-11	1.02e-11	1.02e-11	1.02e-11	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
9.17e-14	9.17e-14	9.17e-14	9.17e-14	9.17e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.04e-18	4.04e-18	4.04e-18	4.04e-18	4.04e-18	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.96e-31	 1.96e-31	 1.96e-31		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.02e-11	 1.02e-11	 1.02e-11		(3):N#+H#<->NH#+#   
   9.17e-14	 9.17e-14	 9.17e-14		(4):NH#+H#<->NH2#+# 
   4.04e-18	 4.04e-18	 4.04e-18		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-1.08e-17	-1.08e-17	-1.08e-17	-1.08e-17	-1.08e-17	
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
-6.77e-17	-6.77e-17	-6.77e-17	-6.77e-17	-6.77e-17	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-9.95e-11	-9.95e-11	-9.95e-11	-9.95e-11	-9.95e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.19e-02	-1.19e-02	-1.19e-02		Q_H  
  -1.08e-17	-1.08e-17	-1.08e-17		Q_N  
  -6.77e-17	-6.77e-17	-6.77e-17		Q_NH 
  -9.95e-11	-9.95e-11	-9.95e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-7.56e-03	-7.56e-03	-7.56e-03	-7.56e-03	-7.56e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.56e-03	-7.56e-03	-7.56e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   234/  401; Percent :  58.35%; Used Time :      00:06:35; Left Time :      00:04:48

D:\CATKINAS\Examples/result_curve/par1/data350.mat

Run the sample 351 now @ E1/eV: 1.5 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.476    0.706   -0.230    1.553    0.706    0.847    3.28e+01   7.27e+07   4.52e-07    TST     TST
(2):N2+2#<->2N#         3.880    0.880    3.000    5.384    0.880    4.504    6.71e-28   3.61e+06   1.86e-34    TST     TST
(3):N#+H#<->NH#+#       1.345    1.750   -0.405    1.345    1.750   -0.405    1.19e+03   1.11e+00   1.08e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.176    2.301   -1.125    1.176    2.301   -1.125    2.18e+04   8.20e-05   2.66e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.417    1.522   -0.105    1.417    3.098   -1.681    3.41e+02   8.80e-11   3.87e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.142. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.453
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
Q_H      =   5.7875488434e-03
Q_N      =   4.5394194071e-18
Q_NH     =   2.8501350034e-17
Q_NH2    =   4.4102505905e-11
Q_v      =   9.9421245111e-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    :    2.4346492548234764e+03     2.4346492548234764e+03     4.9524487885443574e-26     1.0000000000000000e+00    (1):H2+2#<->2H#         1.553    0.847    5.382   3.28e+01   7.27e+07   4.52e-07 
2    :    1.6582455630870684e-26     7.4293002389492086e-29     1.6508162628481190e-26     4.4802171670632858e-03    (2):N2+2#<->2N#         5.384    4.504    5.382   6.71e-28   3.61e+06   1.86e-34 
3    :    3.1370982034163079e-17     3.1370982001146754e-17     3.3016325256962381e-26     9.9999999894755209e-01    (3):N#+H#<->NH#+#       1.345   -0.405    5.382   1.19e+03   1.11e+00   1.08e+03 
4    :    3.5961188381036951e-15     3.5961188380706789e-15     3.3016325256962381e-26     9.9999999999081890e-01    (4):NH#+H#<->NH2#+#     1.176   -1.125    5.382   2.18e+04   8.20e-05   2.66e+08 
5    :    8.6936351755203459e-11     8.6936351755203420e-11     3.3016325256962381e-26     9.9999999999999967e-01    (5):NH2#+H#<->NH3+2#    1.417   -1.681    5.382   3.41e+02   8.80e-11   3.87e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.9524487885443574e-26	   -1.6508162628481190e-26	    3.3016325256962381e-26	
Eapp : 	                     5.382	                     5.382	                     5.382	

Elapsed time: 00:00:04.892. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.57e-31	1.57e-31	1.57e-31	1.57e-31	1.57e-31	
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: 00:00:00.051. 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-12	9.47e-12	9.47e-12	9.47e-12	9.47e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
8.26e-14	8.26e-14	8.26e-14	8.26e-14	8.26e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.42e-18	3.42e-18	3.42e-18	3.42e-18	3.42e-18	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.57e-31	 1.57e-31	 1.57e-31		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   9.47e-12	 9.47e-12	 9.47e-12		(3):N#+H#<->NH#+#   
   8.26e-14	 8.26e-14	 8.26e-14		(4):NH#+H#<->NH2#+# 
   3.42e-18	 3.42e-18	 3.42e-18		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.16e-02	-1.16e-02	-1.16e-02	-1.16e-02	-1.16e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-9.08e-18	-9.08e-18	-9.08e-18	-9.08e-18	-9.08e-18	
Calculate the degree of rate control of intermediate of species (Q_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
-5.70e-17	-5.70e-17	-5.70e-17	-5.70e-17	-5.70e-17	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-8.82e-11	-8.82e-11	-8.82e-11	-8.82e-11	-8.82e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.16e-02	-1.16e-02	-1.16e-02		Q_H  
  -9.08e-18	-9.08e-18	-9.08e-18		Q_N  
  -5.70e-17	-5.70e-17	-5.70e-17		Q_NH 
  -8.82e-11	-8.82e-11	-8.82e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-7.71e-03	-7.71e-03	-7.71e-03	-7.71e-03	-7.71e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.71e-03	-7.71e-03	-7.71e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -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
1.56e+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    :   380/  401; Percent :  94.76%; Used Time :      00:10:16; Left Time :      00:00:34

D:\CATKINAS\Examples/result_curve/par1/data351.mat

Run the sample 352 now @ E1/eV: 1.51 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.477    0.704   -0.227    1.555    0.704    0.850    3.19e+01   7.44e+07   4.29e-07    TST     TST
(2):N2+2#<->2N#         3.896    0.876    3.020    5.400    0.876    4.524    5.13e-28   3.89e+06   1.32e-34    TST     TST
(3):N#+H#<->NH#+#       1.344    1.751   -0.406    1.344    1.751   -0.406    1.20e+03   1.09e+00   1.11e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.174    2.304   -1.129    1.174    2.304   -1.129    2.25e+04   7.85e-05   2.87e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.415    1.528   -0.114    1.415    3.104   -1.689    3.56e+02   7.95e-11   4.48e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.092. Time's up, return with the residue |dy/dt| ~= 10^-0205, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.398
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
Q_H      =   5.6406100155e-03
Q_N      =   3.8210200354e-18
Q_NH     =   2.3990783789e-17
Q_NH2    =   3.9093794403e-11
Q_v      =   9.9435938995e-01
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    :    2.3682817493704306e+03     2.3682817493704306e+03     3.7855368734836496e-26     1.0000000000000000e+00    (1):H2+2#<->2H#         1.555    0.850    5.398   3.19e+01   7.44e+07   4.29e-07 
2    :    1.2675244091110200e-26     5.6787846164701202e-29     1.2618456244945499e-26     4.4802171663525939e-03    (2):N2+2#<->2N#         5.400    4.524    5.398   5.13e-28   3.89e+06   1.32e-34 
3    :    2.5909500815715464e-17     2.5909500790478550e-17     2.5236912489890998e-26     9.9999999902595915e-01    (3):N#+H#<->NH#+#       1.344   -0.406    5.398   1.20e+03   1.09e+00   1.11e+03 
4    :    3.0502450191790750e-15     3.0502450191538381e-15     2.5236912489890998e-26     9.9999999999172628e-01    (4):NH#+H#<->NH2#+#     1.174   -1.129    5.398   2.25e+04   7.85e-05   2.87e+08 
5    :    7.8597660301497018e-11     7.8597660301496992e-11     2.5236912489890998e-26     9.9999999999999967e-01    (5):NH2#+H#<->NH3+2#    1.415   -1.689    5.398   3.56e+02   7.95e-11   4.48e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.7855368734836496e-26	   -1.2618456244945499e-26	    2.5236912489890998e-26	
Eapp : 	                     5.398	                     5.398	                     5.398	

Elapsed time: 00:00:04.745. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.26e-31	1.26e-31	1.26e-31	1.26e-31	1.26e-31	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.047. 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-12	8.77e-12	8.77e-12	8.77e-12	8.77e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
7.45e-14	7.45e-14	7.45e-14	7.45e-14	7.45e-14	
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
2.89e-18	2.89e-18	2.89e-18	2.89e-18	2.89e-18	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.26e-31	 1.26e-31	 1.26e-31		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   8.77e-12	 8.77e-12	 8.77e-12		(3):N#+H#<->NH#+#   
   7.45e-14	 7.45e-14	 7.45e-14		(4):NH#+H#<->NH2#+# 
   2.89e-18	 2.89e-18	 2.89e-18		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.13e-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: 00:00:00.040. 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-18	-7.64e-18	-7.64e-18	-7.64e-18	-7.64e-18	
Calculate the degree of rate control of intermediate of species (Q_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
-4.80e-17	-4.80e-17	-4.80e-17	-4.80e-17	-4.80e-17	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-7.82e-11	-7.82e-11	-7.82e-11	-7.82e-11	-7.82e-11	
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.13e-02	-1.13e-02	-1.13e-02		Q_H  
  -7.64e-18	-7.64e-18	-7.64e-18		Q_N  
  -4.80e-17	-4.80e-17	-4.80e-17		Q_NH 
  -7.82e-11	-7.82e-11	-7.82e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-7.86e-03	-7.86e-03	-7.86e-03	-7.86e-03	-7.86e-03	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.033. 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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.86e-03	-7.86e-03	-7.86e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   390/  401; Percent :  97.25%; Used Time :      00:10:29; Left Time :      00:00:18

D:\CATKINAS\Examples/result_curve/par1/data352.mat

Run the sample 353 now @ E1/eV: 1.52 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.479    0.703   -0.224    1.556    0.703    0.853    3.11e+01   7.62e+07   4.07e-07    TST     TST
(2):N2+2#<->2N#         3.911    0.871    3.040    5.415    0.871    4.544    3.92e-28   4.20e+06   9.34e-35    TST     TST
(3):N#+H#<->NH#+#       1.344    1.752   -0.408    1.344    1.752   -0.408    1.21e+03   1.07e+00   1.14e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.172    2.306   -1.134    1.172    2.306   -1.134    2.33e+04   7.51e-05   3.10e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.412    1.534   -0.122    1.412    3.110   -1.698    3.73e+02   7.18e-11   5.19e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.126. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.445
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
Q_H      =   5.4973811578e-03
Q_N      =   3.2163010326e-18
Q_NH     =   2.0193974898e-17
Q_NH2    =   3.4653791089e-11
Q_v      =   9.9450261881e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.3037061054540668e+03     2.3037061054540668e+03     2.8935547825802093e-26     1.0000000000000000e+00    (1):H2+2#<->2H#         1.556    0.853    5.414   3.11e+01   7.62e+07   4.07e-07 
2    :    9.6885895940111618e-27     4.3406985410463199e-29     9.6451826086006988e-27     4.4802171656950452e-03    (2):N2+2#<->2N#         5.415    4.544    5.414   3.92e-28   4.20e+06   9.34e-35 
3    :    2.1398666893671810e-17     2.1398666874381447e-17     1.9290365217201398e-26     9.9999999909852488e-01    (3):N#+H#<->NH#+#       1.344   -0.408    5.414   1.21e+03   1.07e+00   1.14e+03 
4    :    2.5872128461919148e-15     2.5872128461726247e-15     1.9290365217201398e-26     9.9999999999254396e-01    (4):NH#+H#<->NH2#+#     1.172   -1.134    5.414   2.33e+04   7.51e-05   3.10e+08 
5    :    7.1058259518134789e-11     7.1058259518134764e-11     1.9290365217201398e-26     9.9999999999999978e-01    (5):NH2#+H#<->NH3+2#    1.412   -1.698    5.414   3.73e+02   7.18e-11   5.19e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.8935547825802093e-26	   -9.6451826086006988e-27	    1.9290365217201398e-26	
Eapp : 	                     5.414	                     5.414	                     5.414	

Elapsed time: 00:00:04.913. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.01e-31	1.01e-31	1.01e-31	1.01e-31	1.01e-31	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
8.11e-12	8.11e-12	8.11e-12	8.11e-12	8.11e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
6.71e-14	6.71e-14	6.71e-14	6.71e-14	6.71e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.44e-18	2.44e-18	2.44e-18	2.44e-18	2.44e-18	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.01e-31	 1.01e-31	 1.01e-31		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   8.11e-12	 8.11e-12	 8.11e-12		(3):N#+H#<->NH#+#   
   6.71e-14	 6.71e-14	 6.71e-14		(4):NH#+H#<->NH2#+# 
   2.44e-18	 2.44e-18	 2.44e-18		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.10e-02	-1.10e-02	-1.10e-02	-1.10e-02	-1.10e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-6.43e-18	-6.43e-18	-6.43e-18	-6.43e-18	-6.43e-18	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.04e-17	-4.04e-17	-4.04e-17	-4.04e-17	-4.04e-17	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-6.93e-11	-6.93e-11	-6.93e-11	-6.93e-11	-6.93e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.10e-02	-1.10e-02	-1.10e-02		Q_H  
  -6.43e-18	-6.43e-18	-6.43e-18		Q_N  
  -4.04e-17	-4.04e-17	-4.04e-17		Q_NH 
  -6.93e-11	-6.93e-11	-6.93e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-8.00e-03	-8.00e-03	-8.00e-03	-8.00e-03	-8.00e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.00e-03	-8.00e-03	-8.00e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   272/  401; Percent :  67.83%; Used Time :      00:07:28; Left Time :      00:03:36

D:\CATKINAS\Examples/result_curve/par1/data353.mat

Run the sample 354 now @ E1/eV: 1.53 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.481    0.702   -0.221    1.558    0.702    0.856    3.02e+01   7.81e+07   3.87e-07    TST     TST
(2):N2+2#<->2N#         3.927    0.867    3.060    5.431    0.867    4.564    2.99e-28   4.53e+06   6.61e-35    TST     TST
(3):N#+H#<->NH#+#       1.344    1.753   -0.409    1.344    1.753   -0.409    1.22e+03   1.05e+00   1.17e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.170    2.309   -1.139    1.170    2.309   -1.139    2.41e+04   7.18e-05   3.35e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.410    1.540   -0.131    1.410    3.116   -1.706    3.90e+02   6.49e-11   6.01e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.097. Time's up, return with the residue |dy/dt| ~= 10^-0191, |dlog(y)/dt| ~= 10^15061. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.443
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
Q_H      =   5.3577696341e-03
Q_N      =   2.7072756491e-18
Q_NH     =   1.6997991155e-17
Q_NH2    =   3.0717940350e-11
Q_v      =   9.9464223034e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.2408748452830177e+03     2.2408748452830177e+03     2.2117333189221918e-26     1.0000000000000000e+00    (1):H2+2#<->2H#         1.558    0.856    5.429   3.02e+01   7.81e+07   3.87e-07 
2    :    7.4056231965707472e-27     3.3178800163440218e-29     7.3724443964073066e-27     4.4802171650866630e-03    (2):N2+2#<->2N#         5.431    4.564    5.429   2.99e-28   4.53e+06   6.61e-35 
3    :    1.7673038106273145e-17     1.7673038091528257e-17     1.4744888792814613e-26     9.9999999916568449e-01    (3):N#+H#<->NH#+#       1.344   -0.409    5.429   1.22e+03   1.05e+00   1.17e+03 
4    :    2.1944536601674682e-15     2.1944536601527232e-15     1.4744888792814613e-26     9.9999999999328082e-01    (4):NH#+H#<->NH2#+#     1.170   -1.139    5.429   2.41e+04   7.18e-05   3.35e+08 
5    :    6.4241598165920069e-11     6.4241598165920056e-11     1.4744888792814613e-26     9.9999999999999978e-01    (5):NH2#+H#<->NH3+2#    1.410   -1.706    5.429   3.90e+02   6.49e-11   6.01e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.2117333189221918e-26	   -7.3724443964073066e-27	    1.4744888792814613e-26	
Eapp : 	                     5.429	                     5.429	                     5.429	

Elapsed time: 00:00:04.949. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
8.04e-32	8.04e-32	8.04e-32	8.04e-32	8.04e-32	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.51e-12	7.51e-12	7.51e-12	7.51e-12	7.51e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
6.05e-14	6.05e-14	6.05e-14	6.05e-14	6.05e-14	
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
2.07e-18	2.07e-18	2.07e-18	2.07e-18	2.07e-18	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.04e-32	 8.04e-32	 8.04e-32		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   7.51e-12	 7.51e-12	 7.51e-12		(3):N#+H#<->NH#+#   
   6.05e-14	 6.05e-14	 6.05e-14		(4):NH#+H#<->NH2#+# 
   2.07e-18	 2.07e-18	 2.07e-18		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.07e-02	-1.07e-02	-1.07e-02	-1.07e-02	-1.07e-02	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.41e-18	-5.41e-18	-5.41e-18	-5.41e-18	-5.41e-18	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.40e-17	-3.40e-17	-3.40e-17	-3.40e-17	-3.40e-17	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-11	-6.14e-11	-6.14e-11	-6.14e-11	-6.14e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.07e-02	-1.07e-02	-1.07e-02		Q_H  
  -5.41e-18	-5.41e-18	-5.41e-18		Q_N  
  -3.40e-17	-3.40e-17	-3.40e-17		Q_NH 
  -6.14e-11	-6.14e-11	-6.14e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-8.14e-03	-8.14e-03	-8.14e-03	-8.14e-03	-8.14e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.14e-03	-8.14e-03	-8.14e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   119/  401; Percent :  29.67%; Used Time :      00:03:35; Left Time :      00:08:41

D:\CATKINAS\Examples/result_curve/par1/data354.mat

Run the sample 355 now @ E1/eV: 1.54 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.482    0.700   -0.218    1.560    0.700    0.859    2.94e+01   7.99e+07   3.67e-07    TST     TST
(2):N2+2#<->2N#         3.942    0.862    3.080    5.447    0.862    4.584    2.29e-28   4.88e+06   4.69e-35    TST     TST
(3):N#+H#<->NH#+#       1.343    1.754   -0.411    1.343    1.754   -0.411    1.23e+03   1.03e+00   1.20e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.169    2.312   -1.143    1.169    2.312   -1.143    2.49e+04   6.87e-05   3.63e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.407    1.546   -0.139    1.407    3.122   -1.715    4.08e+02   5.87e-11   6.96e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.070. Time's up, return with the residue |dy/dt| ~= 10^-0244, |dlog(y)/dt| ~= 10^24865. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.342
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
Q_H      =   5.2216850693e-03
Q_N      =   2.2788026480e-18
Q_NH     =   1.4307766285e-17
Q_NH2    =   2.7229012054e-11
Q_v      =   9.9477831490e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.1797417020049752e+03     2.1797417020049752e+03     1.6905604910880849e-26     1.0000000000000000e+00    (1):H2+2#<->2H#         1.560    0.859    5.445   2.94e+01   7.99e+07   3.67e-07 
2    :    5.6605621848215753e-27     2.5360547861291764e-29     5.6352016369602829e-27     4.4802171645237652e-03    (2):N2+2#<->2N#         5.447    4.584    5.445   2.29e-28   4.88e+06   4.69e-35 
3    :    1.4595958262470454e-17     1.4595958251200051e-17     1.1270403273920566e-26     9.9999999922784077e-01    (3):N#+H#<->NH#+#       1.343   -0.411    5.445   1.23e+03   1.03e+00   1.20e+03 
4    :    1.8613051248539080e-15     1.8613051248426376e-15     1.1270403273920566e-26     9.9999999999394484e-01    (4):NH#+H#<->NH2#+#     1.169   -1.143    5.445   2.49e+04   6.87e-05   3.63e+08 
5    :    5.8078449095504901e-11     5.8078449095504895e-11     1.1270403273920566e-26     9.9999999999999978e-01    (5):NH2#+H#<->NH3+2#    1.407   -1.715    5.445   4.08e+02   5.87e-11   6.96e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6905604910880849e-26	   -5.6352016369602829e-27	    1.1270403273920566e-26	
Eapp : 	                     5.445	                     5.445	                     5.445	

Elapsed time: 00:00:04.475. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.041. 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-32	6.42e-32	6.42e-32	6.42e-32	6.42e-32	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.033. 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: 00:00:00.046. 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-12	6.95e-12	6.95e-12	6.95e-12	6.95e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
5.45e-14	5.45e-14	5.45e-14	5.45e-14	5.45e-14	
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
1.75e-18	1.75e-18	1.75e-18	1.75e-18	1.75e-18	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.42e-32	 6.42e-32	 6.42e-32		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.95e-12	 6.95e-12	 6.95e-12		(3):N#+H#<->NH#+#   
   5.45e-14	 5.45e-14	 5.45e-14		(4):NH#+H#<->NH2#+# 
   1.75e-18	 1.75e-18	 1.75e-18		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.039. 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_N)
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
-4.56e-18	-4.56e-18	-4.56e-18	-4.56e-18	-4.56e-18	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.039. 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-17	-2.86e-17	-2.86e-17	-2.86e-17	-2.86e-17	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.036. 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-11	-5.45e-11	-5.45e-11	-5.45e-11	-5.45e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.029. 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	
  -0.01	  -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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.04e-02	-1.04e-02	-1.04e-02		Q_H  
  -4.56e-18	-4.56e-18	-4.56e-18		Q_N  
  -2.86e-17	-2.86e-17	-2.86e-17		Q_NH 
  -5.45e-11	-5.45e-11	-5.45e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.028. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-8.28e-03	-8.28e-03	-8.28e-03	-8.28e-03	-8.28e-03	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.035. 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: 00:00:00.033. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.28e-03	-8.28e-03	-8.28e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.039. 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    :   396/  401; Percent :  98.75%; Used Time :      00:10:39; Left Time :      00:00:08

D:\CATKINAS\Examples/result_curve/par1/data355.mat

Run the sample 356 now @ E1/eV: 1.55 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.484    0.699   -0.215    1.561    0.699    0.862    2.86e+01   8.19e+07   3.49e-07    TST     TST
(2):N2+2#<->2N#         3.958    0.858    3.100    5.462    0.858    4.604    1.75e-28   5.27e+06   3.32e-35    TST     TST
(3):N#+H#<->NH#+#       1.343    1.755   -0.412    1.343    1.755   -0.412    1.23e+03   1.01e+00   1.23e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.167    2.314   -1.148    1.167    2.314   -1.148    2.58e+04   6.57e-05   3.92e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.404    1.552   -0.147    1.404    3.128   -1.723    4.27e+02   5.30e-11   8.06e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.225. Time's up, return with the residue |dy/dt| ~= 10^-0193, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.553
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
Q_H      =   5.0890392967e-03
Q_N      =   1.9181362136e-18
Q_NH     =   1.2043273985e-17
Q_NH2    =   2.4136270613e-11
Q_v      =   9.9491096068e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.1202615912991987e+03     2.1202615912991987e+03     1.2921878447395447e-26     1.0000000000000000e+00    (1):H2+2#<->2H#         1.561    0.862    5.461   2.86e+01   8.19e+07   3.49e-07 
2    :    4.3266772695646873e-27     1.9384453766205123e-29     4.3072928157984825e-27     4.4802171640029483e-03    (2):N2+2#<->2N#         5.462    4.604    5.461   1.75e-28   5.27e+06   3.32e-35 
3    :    1.2054549740936765e-17     1.2054549732322179e-17     8.6145856315969650e-27     9.9999999928536643e-01    (3):N#+H#<->NH#+#       1.343   -0.412    5.461   1.23e+03   1.01e+00   1.23e+03 
4    :    1.5787221904819326e-15     1.5787221904733181e-15     8.6145856315969650e-27     9.9999999999454336e-01    (4):NH#+H#<->NH2#+#     1.167   -1.148    5.461   2.58e+04   6.57e-05   3.92e+08 
5    :    5.2506209403613478e-11     5.2506209403613471e-11     8.6145856315969650e-27     9.9999999999999989e-01    (5):NH2#+H#<->NH3+2#    1.404   -1.723    5.461   4.27e+02   5.30e-11   8.06e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2921878447395447e-26	   -4.3072928157984825e-27	    8.6145856315969650e-27	
Eapp : 	                     5.461	                     5.461	                     5.461	

Elapsed time: 00:00:05.011. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
5.13e-32	5.13e-32	5.13e-32	5.13e-32	5.13e-32	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.065. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.43e-12	6.43e-12	6.43e-12	6.43e-12	6.43e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.91e-14	4.91e-14	4.91e-14	4.91e-14	4.91e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.48e-18	1.48e-18	1.48e-18	1.48e-18	1.48e-18	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.13e-32	 5.13e-32	 5.13e-32		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.43e-12	 6.43e-12	 6.43e-12		(3):N#+H#<->NH#+#   
   4.91e-14	 4.91e-14	 4.91e-14		(4):NH#+H#<->NH2#+# 
   1.48e-18	 1.48e-18	 1.48e-18		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-1.02e-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: 00:00:00.085. 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-18	-3.84e-18	-3.84e-18	-3.84e-18	-3.84e-18	
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
-2.41e-17	-2.41e-17	-2.41e-17	-2.41e-17	-2.41e-17	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.83e-11	-4.83e-11	-4.83e-11	-4.83e-11	-4.83e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.02e-02	-1.02e-02	-1.02e-02		Q_H  
  -3.84e-18	-3.84e-18	-3.84e-18		Q_N  
  -2.41e-17	-2.41e-17	-2.41e-17		Q_NH 
  -4.83e-11	-4.83e-11	-4.83e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		Q_H
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-8.41e-03	-8.41e-03	-8.41e-03	-8.41e-03	-8.41e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.072. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.41e-03	-8.41e-03	-8.41e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   144/  401; Percent :  35.91%; Used Time :      00:04:16; Left Time :      00:07:46

D:\CATKINAS\Examples/result_curve/par1/data356.mat

Run the sample 357 now @ E1/eV: 1.56 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.486    0.698   -0.212    1.563    0.698    0.865    2.78e+01   8.38e+07   3.31e-07    TST     TST
(2):N2+2#<->2N#         3.974    0.854    3.120    5.478    0.854    4.624    1.34e-28   5.68e+06   2.35e-35    TST     TST
(3):N#+H#<->NH#+#       1.342    1.756   -0.414    1.342    1.756   -0.414    1.24e+03   9.87e-01   1.26e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.165    2.317   -1.152    1.165    2.317   -1.152    2.66e+04   6.29e-05   4.23e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.402    1.558   -0.156    1.402    3.134   -1.732    4.47e+02   4.79e-11   9.33e+12    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.174. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.519
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
Q_H      =   4.9597463072e-03
Q_N      =   1.6145470406e-18
Q_NH     =   1.0137148882e-17
Q_NH2    =   2.1394738254e-11
Q_v      =   9.9504025367e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0623905835018386e+03     2.0623905835018386e+03     9.8768315192863358e-27     1.0000000000000000e+00    (1):H2+2#<->2H#         1.563    0.865    5.476   2.78e+01   8.38e+07   3.31e-07 
2    :    3.3070936709212788e-27     1.4816497825833387e-29     3.2922771730954453e-27     4.4802171635210620e-03    (2):N2+2#<->2N#         5.478    4.624    5.476   1.34e-28   5.68e+06   2.35e-35 
3    :    9.9555769087606513e-18     9.9555769021760971e-18     6.5845543461908905e-27     9.9999999933860650e-01    (3):N#+H#<->NH#+#       1.342   -0.414    5.476   1.24e+03   9.87e-01   1.26e+03 
4    :    1.3390318636665752e-15     1.3390318636599906e-15     6.5845543461908905e-27     9.9999999999508260e-01    (4):NH#+H#<->NH2#+#     1.165   -1.152    5.476   2.66e+04   6.29e-05   4.23e+08 
5    :    4.7468267355958901e-11     4.7468267355958895e-11     6.5845543461908905e-27     9.9999999999999989e-01    (5):NH2#+H#<->NH3+2#    1.402   -1.732    5.476   4.47e+02   4.79e-11   9.33e+12 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.8768315192863358e-27	   -3.2922771730954453e-27	    6.5845543461908905e-27	
Eapp : 	                     5.476	                     5.476	                     5.476	

Elapsed time: 00:00:05.031. Try numeric 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
4.09e-32	4.09e-32	4.09e-32	4.09e-32	4.09e-32	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.047. 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-12	5.95e-12	5.95e-12	5.95e-12	5.95e-12	
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
4.43e-14	4.43e-14	4.43e-14	4.43e-14	4.43e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.25e-18	1.25e-18	1.25e-18	1.25e-18	1.25e-18	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.09e-32	 4.09e-32	 4.09e-32		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.95e-12	 5.95e-12	 5.95e-12		(3):N#+H#<->NH#+#   
   4.43e-14	 4.43e-14	 4.43e-14		(4):NH#+H#<->NH2#+# 
   1.25e-18	 1.25e-18	 1.25e-18		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-9.92e-03	-9.92e-03	-9.92e-03	-9.92e-03	-9.92e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.23e-18	-3.23e-18	-3.23e-18	-3.23e-18	-3.23e-18	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.03e-17	-2.03e-17	-2.03e-17	-2.03e-17	-2.03e-17	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.28e-11	-4.28e-11	-4.28e-11	-4.28e-11	-4.28e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.92e-03	-9.92e-03	-9.92e-03		Q_H  
  -3.23e-18	-3.23e-18	-3.23e-18		Q_N  
  -2.03e-17	-2.03e-17	-2.03e-17		Q_NH 
  -4.28e-11	-4.28e-11	-4.28e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		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
-8.54e-03	-8.54e-03	-8.54e-03	-8.54e-03	-8.54e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.54e-03	-8.54e-03	-8.54e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   224/  401; Percent :  55.86%; Used Time :      00:06:17; Left Time :      00:05:04

D:\CATKINAS\Examples/result_curve/par1/data357.mat

Run the sample 358 now @ E1/eV: 1.57 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.487    0.696   -0.209    1.564    0.696    0.868    2.70e+01   8.59e+07   3.15e-07    TST     TST
(2):N2+2#<->2N#         3.989    0.849    3.140    5.493    0.849    4.644    1.02e-28   6.13e+06   1.66e-35    TST     TST
(3):N#+H#<->NH#+#       1.342    1.757   -0.415    1.342    1.757   -0.415    1.25e+03   9.68e-01   1.29e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.163    2.319   -1.157    1.163    2.319   -1.157    2.75e+04   6.02e-05   4.58e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.399    1.564   -0.165    1.399    3.139   -1.740    4.68e+02   4.33e-11   1.08e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.076. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.403
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
Q_H      =   4.8337221978e-03
Q_N      =   1.3590033498e-18
Q_NH     =   8.5326837449e-18
Q_NH2    =   1.8964541831e-11
Q_v      =   9.9516627778e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    2.0060858762617659e+03     2.0060858762617659e+03     7.5493015275172922e-27     1.0000000000000000e+00    (1):H2+2#<->2H#         1.564    0.868    5.492   2.70e+01   8.59e+07   3.15e-07 
2    :    2.5277587506445152e-27     1.1324908138751066e-29     2.5164338425057641e-27     4.4802171630751939e-03    (2):N2+2#<->2N#         5.493    4.644    5.492   1.02e-28   6.13e+06   1.66e-35 
3    :    8.2220289637733944e-18     8.2220289587405266e-18     5.0328676850115281e-27     9.9999999938788009e-01    (3):N#+H#<->NH#+#       1.342   -0.415    5.492   1.25e+03   9.68e-01   1.29e+03 
4    :    1.1357251472444707e-15     1.1357251472394378e-15     5.0328676850115281e-27     9.9999999999556854e-01    (4):NH#+H#<->NH2#+#     1.163   -1.157    5.492   2.75e+04   6.02e-05   4.58e+08 
5    :    4.2913429719717171e-11     4.2913429719717164e-11     5.0328676850115281e-27     9.9999999999999989e-01    (5):NH2#+H#<->NH3+2#    1.399   -1.740    5.492   4.68e+02   4.33e-11   1.08e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.5493015275172922e-27	   -2.5164338425057641e-27	    5.0328676850115281e-27	
Eapp : 	                     5.492	                     5.492	                     5.492	

Elapsed time: 00:00:05.019. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
3.26e-32	3.26e-32	3.26e-32	3.26e-32	3.26e-32	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.058. 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-12	5.51e-12	5.51e-12	5.51e-12	5.51e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.99e-14	3.99e-14	3.99e-14	3.99e-14	3.99e-14	
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
1.06e-18	1.06e-18	1.06e-18	1.06e-18	1.06e-18	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.26e-32	 3.26e-32	 3.26e-32		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.51e-12	 5.51e-12	 5.51e-12		(3):N#+H#<->NH#+#   
   3.99e-14	 3.99e-14	 3.99e-14		(4):NH#+H#<->NH2#+# 
   1.06e-18	 1.06e-18	 1.06e-18		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

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
-9.67e-03	-9.67e-03	-9.67e-03	-9.67e-03	-9.67e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.72e-18	-2.72e-18	-2.72e-18	-2.72e-18	-2.72e-18	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.71e-17	-1.71e-17	-1.71e-17	-1.71e-17	-1.71e-17	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.79e-11	-3.79e-11	-3.79e-11	-3.79e-11	-3.79e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.67e-03	-9.67e-03	-9.67e-03		Q_H  
  -2.72e-18	-2.72e-18	-2.72e-18		Q_N  
  -1.71e-17	-1.71e-17	-1.71e-17		Q_NH 
  -3.79e-11	-3.79e-11	-3.79e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		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
-8.67e-03	-8.67e-03	-8.67e-03	-8.67e-03	-8.67e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.67e-03	-8.67e-03	-8.67e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :    18/  401; Percent :   4.48%; Used Time :      00:01:03; Left Time :      00:23:04

D:\CATKINAS\Examples/result_curve/par1/data358.mat

Run the sample 359 now @ E1/eV: 1.58 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.489    0.695   -0.206    1.566    0.695    0.871    2.63e+01   8.79e+07   2.99e-07    TST     TST
(2):N2+2#<->2N#         4.005    0.845    3.160    5.509    0.845    4.664    7.80e-29   6.62e+06   1.18e-35    TST     TST
(3):N#+H#<->NH#+#       1.342    1.759   -0.417    1.342    1.759   -0.417    1.26e+03   9.50e-01   1.33e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.161    2.322   -1.161    1.161    2.322   -1.161    2.85e+04   5.76e-05   4.95e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.396    1.569   -0.173    1.396    3.145   -1.749    4.90e+02   3.92e-11   1.25e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.112. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^16002. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.442
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
Q_H      =   4.7108851234e-03
Q_N      =   1.1439023545e-18
Q_NH     =   7.1821434642e-18
Q_NH2    =   1.6810333699e-11
Q_v      =   9.9528911486e-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    :    1.9513057677240556e+03     1.9513057677240556e+03     5.7702297164605611e-27     1.0000000000000000e+00    (1):H2+2#<->2H#         1.566    0.871    5.508   2.63e+01   8.79e+07   2.99e-07 
2    :    1.9320659806527709e-27     8.6560751659171870e-30     1.9234099054868537e-27     4.4802171626626489e-03    (2):N2+2#<->2N#         5.509    4.664    5.508   7.80e-29   6.62e+06   1.18e-35 
3    :    6.7902971165705760e-18     6.7902971127237567e-18     3.8468198109737074e-27     9.9999999943348283e-01    (3):N#+H#<->NH#+#       1.342   -0.417    5.508   1.26e+03   9.50e-01   1.33e+03 
4    :    9.6328051863794985e-16     9.6328051863410297e-16     3.8468198109737074e-27     9.9999999999600653e-01    (4):NH#+H#<->NH2#+#     1.161   -1.161    5.508   2.85e+04   5.76e-05   4.95e+08 
5    :    3.8795403752224278e-11     3.8795403752224272e-11     3.8468198109737074e-27     9.9999999999999989e-01    (5):NH2#+H#<->NH3+2#    1.396   -1.749    5.508   4.90e+02   3.92e-11   1.25e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.7702297164605611e-27	   -1.9234099054868537e-27	    3.8468198109737074e-27	
Eapp : 	                     5.508	                     5.508	                     5.508	

Elapsed time: 00:00:04.902. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.60e-32	2.60e-32	2.60e-32	2.60e-32	2.60e-32	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.055. 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-12	5.10e-12	5.10e-12	5.10e-12	5.10e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.59e-14	3.59e-14	3.59e-14	3.59e-14	3.59e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
8.92e-19	8.92e-19	8.92e-19	8.92e-19	8.92e-19	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.60e-32	 2.60e-32	 2.60e-32		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.10e-12	 5.10e-12	 5.10e-12		(3):N#+H#<->NH#+#   
   3.59e-14	 3.59e-14	 3.59e-14		(4):NH#+H#<->NH2#+# 
   8.92e-19	 8.92e-19	 8.92e-19		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-9.42e-03	-9.42e-03	-9.42e-03	-9.42e-03	-9.42e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.29e-18	-2.29e-18	-2.29e-18	-2.29e-18	-2.29e-18	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.44e-17	-1.44e-17	-1.44e-17	-1.44e-17	-1.44e-17	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.36e-11	-3.36e-11	-3.36e-11	-3.36e-11	-3.36e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.42e-03	-9.42e-03	-9.42e-03		Q_H  
  -2.29e-18	-2.29e-18	-2.29e-18		Q_N  
  -1.44e-17	-1.44e-17	-1.44e-17		Q_NH 
  -3.36e-11	-3.36e-11	-3.36e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-8.79e-03	-8.79e-03	-8.79e-03	-8.79e-03	-8.79e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.79e-03	-8.79e-03	-8.79e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   130/  401; Percent :  32.41%; Used Time :      00:03:53; Left Time :      00:08:16

D:\CATKINAS\Examples/result_curve/par1/data359.mat

Run the sample 360 now @ E1/eV: 1.59 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.490    0.693   -0.203    1.568    0.693    0.874    2.55e+01   9.00e+07   2.84e-07    TST     TST
(2):N2+2#<->2N#         4.020    0.840    3.180    5.525    0.840    4.684    5.96e-29   7.14e+06   8.35e-36    TST     TST
(3):N#+H#<->NH#+#       1.341    1.760   -0.418    1.341    1.760   -0.418    1.27e+03   9.32e-01   1.36e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.159    2.324   -1.166    1.159    2.324   -1.166    2.94e+04   5.51e-05   5.34e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.394    1.575   -0.181    1.394    3.151   -1.757    5.13e+02   3.54e-11   1.45e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.139. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^16316. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.485
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
Q_H      =   4.5911552476e-03
Q_N      =   9.6284419932e-19
Q_NH     =   6.0453456942e-18
Q_NH2    =   1.4900778262e-11
Q_v      =   9.9540884474e-01
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    :    1.8980096302377972e+03     1.8980096302377972e+03     4.4103871040094338e-27     1.0000000000000000e+00    (1):H2+2#<->2H#         1.568    0.874    5.523   2.55e+01   9.00e+07   2.84e-07 
2    :    1.4767451737415235e-27     6.6161390717123144e-30     1.4701290346698114e-27     4.4802171622809342e-03    (2):N2+2#<->2N#         5.525    4.684    5.523   5.96e-29   7.14e+06   8.35e-36 
3    :    5.6078427691571934e-18     5.6078427662169355e-18     2.9402580693396227e-27     9.9999999947568818e-01    (3):N#+H#<->NH#+#       1.341   -0.418    5.523   1.27e+03   9.32e-01   1.36e+03 
4    :    8.1701416808789768e-16     8.1701416808495740e-16     2.9402580693396227e-27     9.9999999999640121e-01    (4):NH#+H#<->NH2#+#     1.159   -1.166    5.523   2.94e+04   5.51e-05   5.34e+08 
5    :    3.5072328639191405e-11     3.5072328639191405e-11     2.9402580693396227e-27     9.9999999999999989e-01    (5):NH2#+H#<->NH3+2#    1.394   -1.757    5.523   5.13e+02   3.54e-11   1.45e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.4103871040094338e-27	   -1.4701290346698114e-27	    2.9402580693396227e-27	
Eapp : 	                     5.523	                     5.523	                     5.523	

Elapsed time: 00:00:04.884. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.07e-32	2.07e-32	2.07e-32	2.07e-32	2.07e-32	
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: 00:00:00.053. 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-12	4.72e-12	4.72e-12	4.72e-12	4.72e-12	
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
3.24e-14	3.24e-14	3.24e-14	3.24e-14	3.24e-14	
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
7.55e-19	7.55e-19	7.55e-19	7.55e-19	7.55e-19	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.07e-32	 2.07e-32	 2.07e-32		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.72e-12	 4.72e-12	 4.72e-12		(3):N#+H#<->NH#+#   
   3.24e-14	 3.24e-14	 3.24e-14		(4):NH#+H#<->NH2#+# 
   7.55e-19	 7.55e-19	 7.55e-19		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-9.18e-03	-9.18e-03	-9.18e-03	-9.18e-03	-9.18e-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
-1.93e-18	-1.93e-18	-1.93e-18	-1.93e-18	-1.93e-18	
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
-1.21e-17	-1.21e-17	-1.21e-17	-1.21e-17	-1.21e-17	
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
-2.98e-11	-2.98e-11	-2.98e-11	-2.98e-11	-2.98e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.18e-03	-9.18e-03	-9.18e-03		Q_H  
  -1.93e-18	-1.93e-18	-1.93e-18		Q_N  
  -1.21e-17	-1.21e-17	-1.21e-17		Q_NH 
  -2.98e-11	-2.98e-11	-2.98e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-8.91e-03	-8.91e-03	-8.91e-03	-8.91e-03	-8.91e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.055. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.91e-03	-8.91e-03	-8.91e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   223/  401; Percent :  55.61%; Used Time :      00:06:15; Left Time :      00:05:05

D:\CATKINAS\Examples/result_curve/par1/data360.mat

Run the sample 361 now @ E1/eV: 1.6 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.492    0.692   -0.200    1.569    0.692    0.877    2.48e+01   9.22e+07   2.69e-07    TST     TST
(2):N2+2#<->2N#         4.036    0.836    3.200    5.540    0.836    4.704    4.56e-29   7.70e+06   5.92e-36    TST     TST
(3):N#+H#<->NH#+#       1.341    1.761   -0.420    1.341    1.761   -0.420    1.28e+03   9.14e-01   1.40e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.157    2.327   -1.170    1.157    2.327   -1.170    3.04e+04   5.27e-05   5.78e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.391    1.581   -0.190    1.391    3.157   -1.766    5.36e+02   3.20e-11   1.68e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.130. Time's up, return with the residue |dy/dt| ~= 10^-0200, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.441
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
Q_H      =   4.4744546957e-03
Q_N      =   8.1044165534e-19
Q_NH     =   5.0884660002e-18
Q_NH2    =   1.3208096754e-11
Q_v      =   9.9552554529e-01
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    :    1.8461578845844463e+03     1.8461578845844463e+03     3.3709915239348357e-27     1.0000000000000000e+00    (1):H2+2#<->2H#         1.569    0.877    5.539   2.48e+01   9.22e+07   2.69e-07 
2    :    1.1287207554110283e-27     5.0569140994165360e-30     1.1236638413116118e-27     4.4802171619277428e-03    (2):N2+2#<->2N#         5.540    4.704    5.539   4.56e-29   7.70e+06   5.92e-36 
3    :    4.6312713106078628e-18     4.6312713083605352e-18     2.2473276826232237e-27     9.9999999951474927e-01    (3):N#+H#<->NH#+#       1.341   -0.420    5.539   1.28e+03   9.14e-01   1.40e+03 
4    :    6.9295294179272369e-16     6.9295294179047643e-16     2.2473276826232237e-27     9.9999999999675693e-01    (4):NH#+H#<->NH2#+#     1.157   -1.170    5.539   3.04e+04   5.27e-05   5.78e+08 
5    :    3.1706351670581810e-11     3.1706351670581803e-11     2.2473276826232237e-27     9.9999999999999989e-01    (5):NH2#+H#<->NH3+2#    1.391   -1.766    5.539   5.36e+02   3.20e-11   1.68e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.3709915239348357e-27	   -1.1236638413116118e-27	    2.2473276826232237e-27	
Eapp : 	                     5.539	                     5.539	                     5.539	

Elapsed time: 00:00:04.974. Try numeric 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
1.65e-32	1.65e-32	1.65e-32	1.65e-32	1.65e-32	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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
4.37e-12	4.37e-12	4.37e-12	4.37e-12	4.37e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.92e-14	2.92e-14	2.92e-14	2.92e-14	2.92e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
6.38e-19	6.38e-19	6.38e-19	6.38e-19	6.38e-19	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.65e-32	 1.65e-32	 1.65e-32		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.37e-12	 4.37e-12	 4.37e-12		(3):N#+H#<->NH#+#   
   2.92e-14	 2.92e-14	 2.92e-14		(4):NH#+H#<->NH2#+# 
   6.38e-19	 6.38e-19	 6.38e-19		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-8.95e-03	-8.95e-03	-8.95e-03	-8.95e-03	-8.95e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.62e-18	-1.62e-18	-1.62e-18	-1.62e-18	-1.62e-18	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.02e-17	-1.02e-17	-1.02e-17	-1.02e-17	-1.02e-17	
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
-2.64e-11	-2.64e-11	-2.64e-11	-2.64e-11	-2.64e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.95e-03	-8.95e-03	-8.95e-03		Q_H  
  -1.62e-18	-1.62e-18	-1.62e-18		Q_N  
  -1.02e-17	-1.02e-17	-1.02e-17		Q_NH 
  -2.64e-11	-2.64e-11	-2.64e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-9.03e-03	-9.03e-03	-9.03e-03	-9.03e-03	-9.03e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.03e-03	-9.03e-03	-9.03e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :    16/  401; Percent :   3.99%; Used Time :      00:00:57; Left Time :      00:23:38

D:\CATKINAS\Examples/result_curve/par1/data361.mat

Run the sample 362 now @ E1/eV: 1.61 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.494    0.691   -0.197    1.571    0.691    0.880    2.42e+01   9.44e+07   2.56e-07    TST     TST
(2):N2+2#<->2N#         4.052    0.832    3.220    5.556    0.832    4.724    3.48e-29   8.31e+06   4.19e-36    TST     TST
(3):N#+H#<->NH#+#       1.340    1.762   -0.421    1.340    1.762   -0.421    1.29e+03   8.97e-01   1.43e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.155    2.329   -1.175    1.155    2.329   -1.175    3.15e+04   5.04e-05   6.24e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.388    1.587   -0.199    1.388    3.163   -1.774    5.61e+02   2.89e-11   1.94e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.243. Time's up, return with the residue |dy/dt| ~= 10^-0202, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.591
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
Q_H      =   4.3607075086e-03
Q_N      =   6.8215991730e-19
Q_NH     =   4.2830320026e-18
Q_NH2    =   1.1707663648e-11
Q_v      =   9.9563929248e-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    :    1.7957119747225229e+03     1.7957119747225229e+03     2.5765348616451119e-27     1.0000000000000000e+00    (1):H2+2#<->2H#         1.571    0.880    5.555   2.42e+01   9.44e+07   2.56e-07 
2    :    8.6271008239835116e-28     3.8651285166472557e-30     8.5884495388170396e-28     4.4802171616009417e-03    (2):N2+2#<->2N#         5.556    4.724    5.555   3.48e-29   8.31e+06   4.19e-36 
3    :    3.8247409922340497e-18     3.8247409905163598e-18     1.7176899077634079e-27     9.9999999955090035e-01    (3):N#+H#<->NH#+#       1.340   -0.421    5.555   1.29e+03   8.97e-01   1.43e+03 
4    :    5.8772654914932900e-16     5.8772654914761135e-16     1.7176899077634079e-27     9.9999999999707745e-01    (4):NH#+H#<->NH2#+#     1.155   -1.175    5.555   3.15e+04   5.04e-05   6.24e+08 
5    :    2.8663244890247550e-11     2.8663244890247547e-11     1.7176899077634079e-27     9.9999999999999989e-01    (5):NH2#+H#<->NH3+2#    1.388   -1.774    5.555   5.61e+02   2.89e-11   1.94e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.5765348616451119e-27	   -8.5884495388170396e-28	    1.7176899077634079e-27	
Eapp : 	                     5.555	                     5.555	                     5.555	

Elapsed time: 00:00:05.161. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.31e-32	1.31e-32	1.31e-32	1.31e-32	1.31e-32	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.047. 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-12	4.04e-12	4.04e-12	4.04e-12	4.04e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.63e-14	2.63e-14	2.63e-14	2.63e-14	2.63e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
5.39e-19	5.39e-19	5.39e-19	5.39e-19	5.39e-19	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.31e-32	 1.31e-32	 1.31e-32		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.04e-12	 4.04e-12	 4.04e-12		(3):N#+H#<->NH#+#   
   2.63e-14	 2.63e-14	 2.63e-14		(4):NH#+H#<->NH2#+# 
   5.39e-19	 5.39e-19	 5.39e-19		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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-03	-8.72e-03	-8.72e-03	-8.72e-03	-8.72e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.36e-18	-1.36e-18	-1.36e-18	-1.36e-18	-1.36e-18	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-8.57e-18	-8.57e-18	-8.57e-18	-8.57e-18	-8.57e-18	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.34e-11	-2.34e-11	-2.34e-11	-2.34e-11	-2.34e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.72e-03	-8.72e-03	-8.72e-03		Q_H  
  -1.36e-18	-1.36e-18	-1.36e-18		Q_N  
  -8.57e-18	-8.57e-18	-8.57e-18		Q_NH 
  -2.34e-11	-2.34e-11	-2.34e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-9.14e-03	-9.14e-03	-9.14e-03	-9.14e-03	-9.14e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.14e-03	-9.14e-03	-9.14e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :    36/  401; Percent :   8.97%; Used Time :      00:01:30; Left Time :      00:15:40

D:\CATKINAS\Examples/result_curve/par1/data362.mat

Run the sample 363 now @ E1/eV: 1.62 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.495    0.689   -0.194    1.573    0.689    0.883    2.35e+01   9.67e+07   2.43e-07    TST     TST
(2):N2+2#<->2N#         4.067    0.827    3.240    5.571    0.827    4.744    2.66e-29   8.96e+06   2.97e-36    TST     TST
(3):N#+H#<->NH#+#       1.340    1.763   -0.423    1.340    1.763   -0.423    1.29e+03   8.80e-01   1.47e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.153    2.332   -1.179    1.153    2.332   -1.179    3.25e+04   4.82e-05   6.74e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.386    1.593   -0.207    1.386    3.169   -1.783    5.88e+02   2.61e-11   2.25e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.227. Time's up, return with the residue |dy/dt| ~= 10^-0200, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.595
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
Q_H      =   4.2498395973e-03
Q_N      =   5.7418174161e-19
Q_NH     =   3.6050766284e-18
Q_NH2    =   1.0377648840e-11
Q_v      =   9.9575016039e-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    :    1.7466343430440886e+03     1.7466343430440886e+03     1.9692999171086952e-27     1.0000000000000000e+00    (1):H2+2#<->2H#         1.573    0.883    5.571   2.35e+01   9.67e+07   2.43e-07 
2    :    6.5938750491837953e-28     2.9541992154811604e-30     6.5643330570289830e-28     4.4802171612985569e-03    (2):N2+2#<->2N#         5.571    4.744    5.571   2.66e-29   8.96e+06   2.97e-36 
3    :    3.1586486076454178e-18     3.1586486063325510e-18     1.3128666114057966e-27     9.9999999958435815e-01    (3):N#+H#<->NH#+#       1.340   -0.423    5.571   1.29e+03   8.80e-01   1.47e+03 
4    :    4.9847611448215253e-16     4.9847611448083967e-16     1.3128666114057966e-27     9.9999999999736622e-01    (4):NH#+H#<->NH2#+#     1.153   -1.179    5.571   3.25e+04   4.82e-05   6.74e+08 
5    :    2.5912058360913008e-11     2.5912058360913008e-11     1.3128666114057966e-27     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.386   -1.783    5.571   5.88e+02   2.61e-11   2.25e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.9692999171086952e-27	   -6.5643330570289830e-28	    1.3128666114057966e-27	
Eapp : 	                     5.571	                     5.571	                     5.571	

Elapsed time: 00:00:05.204. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.04e-32	1.04e-32	1.04e-32	1.04e-32	1.04e-32	
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: 00:00:00.057. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
3.74e-12	3.74e-12	3.74e-12	3.74e-12	3.74e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-14	2.37e-14	2.37e-14	2.37e-14	2.37e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.56e-19	4.56e-19	4.56e-19	4.56e-19	4.56e-19	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.04e-32	 1.04e-32	 1.04e-32		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.74e-12	 3.74e-12	 3.74e-12		(3):N#+H#<->NH#+#   
   2.37e-14	 2.37e-14	 2.37e-14		(4):NH#+H#<->NH2#+# 
   4.56e-19	 4.56e-19	 4.56e-19		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-8.50e-03	-8.50e-03	-8.50e-03	-8.50e-03	-8.50e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.15e-18	-1.15e-18	-1.15e-18	-1.15e-18	-1.15e-18	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-7.21e-18	-7.21e-18	-7.21e-18	-7.21e-18	-7.21e-18	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.08e-11	-2.08e-11	-2.08e-11	-2.08e-11	-2.08e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.50e-03	-8.50e-03	-8.50e-03		Q_H  
  -1.15e-18	-1.15e-18	-1.15e-18		Q_N  
  -7.21e-18	-7.21e-18	-7.21e-18		Q_NH 
  -2.08e-11	-2.08e-11	-2.08e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		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
-9.25e-03	-9.25e-03	-9.25e-03	-9.25e-03	-9.25e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.25e-03	-9.25e-03	-9.25e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		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
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    :   165/  401; Percent :  41.14%; Used Time :      00:04:48; Left Time :      00:07:01

D:\CATKINAS\Examples/result_curve/par1/data363.mat

Run the sample 364 now @ E1/eV: 1.63 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.497    0.688   -0.191    1.574    0.688    0.886    2.28e+01   9.90e+07   2.31e-07    TST     TST
(2):N2+2#<->2N#         4.083    0.823    3.260    5.587    0.823    4.764    2.03e-29   9.67e+06   2.10e-36    TST     TST
(3):N#+H#<->NH#+#       1.340    1.764   -0.424    1.340    1.764   -0.424    1.30e+03   8.63e-01   1.51e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.151    2.335   -1.184    1.151    2.335   -1.184    3.36e+04   4.62e-05   7.29e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.383    1.599   -0.216    1.383    3.175   -1.791    6.15e+02   2.36e-11   2.60e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.153. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.482
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
Q_H      =   4.1417786987e-03
Q_N      =   4.8329391786e-19
Q_NH     =   3.0344253077e-18
Q_NH2    =   9.1987004237e-12
Q_v      =   9.9585822129e-01
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    :    1.6988884061380850e+03     1.6988884061380850e+03     1.5051689238344489e-27     1.0000000000000000e+00    (1):H2+2#<->2H#         1.574    0.886    5.586   2.28e+01   9.90e+07   2.31e-07 
2    :    5.0398091857169391e-28     2.2579439602109027e-30     5.0172297461148294e-28     4.4802171610187633e-03    (2):N2+2#<->2N#         5.587    4.764    5.586   2.03e-29   9.67e+06   2.10e-36 
3    :    2.6085438348127943e-18     2.6085438338093482e-18     1.0034459492229659e-27     9.9999999961532338e-01    (3):N#+H#<->NH#+#       1.340   -0.424    5.586   1.30e+03   8.63e-01   1.51e+03 
4    :    4.2277659593249868e-16     4.2277659593149525e-16     1.0034459492229659e-27     9.9999999999762657e-01    (4):NH#+H#<->NH2#+#     1.151   -1.184    5.586   3.36e+04   4.62e-05   7.29e+08 
5    :    2.3424806553125937e-11     2.3424806553125937e-11     1.0034459492229659e-27     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.383   -1.791    5.586   6.15e+02   2.36e-11   2.60e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5051689238344489e-27	   -5.0172297461148294e-28	    1.0034459492229659e-27	
Eapp : 	                     5.586	                     5.586	                     5.586	

Elapsed time: 00:00:04.934. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
8.29e-33	8.29e-33	8.29e-33	8.29e-33	8.29e-33	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. 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-12	3.46e-12	3.46e-12	3.46e-12	3.46e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.14e-14	2.14e-14	2.14e-14	2.14e-14	2.14e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.86e-19	3.86e-19	3.86e-19	3.86e-19	3.86e-19	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.29e-33	 8.29e-33	 8.29e-33		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.46e-12	 3.46e-12	 3.46e-12		(3):N#+H#<->NH#+#   
   2.14e-14	 2.14e-14	 2.14e-14		(4):NH#+H#<->NH2#+# 
   3.86e-19	 3.86e-19	 3.86e-19		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-8.28e-03	-8.28e-03	-8.28e-03	-8.28e-03	-8.28e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-9.67e-19	-9.67e-19	-9.67e-19	-9.67e-19	-9.67e-19	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-6.07e-18	-6.07e-18	-6.07e-18	-6.07e-18	-6.07e-18	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.84e-11	-1.84e-11	-1.84e-11	-1.84e-11	-1.84e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.28e-03	-8.28e-03	-8.28e-03		Q_H  
  -9.67e-19	-9.67e-19	-9.67e-19		Q_N  
  -6.07e-18	-6.07e-18	-6.07e-18		Q_NH 
  -1.84e-11	-1.84e-11	-1.84e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-9.36e-03	-9.36e-03	-9.36e-03	-9.36e-03	-9.36e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.36e-03	-9.36e-03	-9.36e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   205/  401; Percent :  51.12%; Used Time :      00:05:49; Left Time :      00:05:40

D:\CATKINAS\Examples/result_curve/par1/data364.mat

Run the sample 365 now @ E1/eV: 1.64 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.498    0.686   -0.188    1.576    0.686    0.889    2.22e+01   1.01e+08   2.19e-07    TST     TST
(2):N2+2#<->2N#         4.098    0.818    3.280    5.603    0.818    4.784    1.55e-29   1.04e+07   1.49e-36    TST     TST
(3):N#+H#<->NH#+#       1.339    1.765   -0.426    1.339    1.765   -0.426    1.31e+03   8.47e-01   1.55e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.149    2.337   -1.188    1.149    2.337   -1.188    3.48e+04   4.42e-05   7.88e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.381    1.605   -0.224    1.381    3.181   -1.800    6.43e+02   2.13e-11   3.01e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.137. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.441
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
Q_H      =   4.0364543322e-03
Q_N      =   4.0679169955e-19
Q_NH     =   2.5540959290e-18
Q_NH2    =   8.1536634452e-12
Q_v      =   9.9596354566e-01
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    :    1.6524385310553098e+03     1.6524385310553098e+03     1.1504194798527936e-27     1.0000000000000000e+00    (1):H2+2#<->2H#         1.576    0.889    5.602   2.22e+01   1.01e+08   2.19e-07 
2    :    3.8519893482905873e-28     1.7257748781275718e-30     3.8347315995093117e-28     4.4802171607598706e-03    (2):N2+2#<->2N#         5.603    4.784    5.602   1.55e-29   1.04e+07   1.49e-36 
3    :    2.1542324680235390e-18     2.1542324672565925e-18     7.6694631990186235e-28     9.9999999964398167e-01    (3):N#+H#<->NH#+#       1.339   -0.426    5.602   1.31e+03   8.47e-01   1.55e+03 
4    :    3.5857096950050304e-16     3.5857096949973612e-16     7.6694631990186235e-28     9.9999999999786116e-01    (4):NH#+H#<->NH2#+#     1.149   -1.188    5.602   3.48e+04   4.42e-05   7.88e+08 
5    :    2.1176184699010433e-11     2.1176184699010433e-11     7.6694631990186235e-28     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.381   -1.800    5.602   6.43e+02   2.13e-11   3.01e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1504194798527936e-27	   -3.8347315995093117e-28	    7.6694631990186235e-28	
Eapp : 	                     5.602	                     5.602	                     5.602	

Elapsed time: 00:00:04.868. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
6.59e-33	6.59e-33	6.59e-33	6.59e-33	6.59e-33	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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: 00:00:00.052. 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-12	3.20e-12	3.20e-12	3.20e-12	3.20e-12	
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
1.93e-14	1.93e-14	1.93e-14	1.93e-14	1.93e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.26e-19	3.26e-19	3.26e-19	3.26e-19	3.26e-19	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.59e-33	 6.59e-33	 6.59e-33		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.20e-12	 3.20e-12	 3.20e-12		(3):N#+H#<->NH#+#   
   1.93e-14	 1.93e-14	 1.93e-14		(4):NH#+H#<->NH2#+# 
   3.26e-19	 3.26e-19	 3.26e-19		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-8.07e-03	-8.07e-03	-8.07e-03	-8.07e-03	-8.07e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-8.14e-19	-8.14e-19	-8.14e-19	-8.14e-19	-8.14e-19	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-5.11e-18	-5.11e-18	-5.11e-18	-5.11e-18	-5.11e-18	
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
-1.63e-11	-1.63e-11	-1.63e-11	-1.63e-11	-1.63e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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	
  -0.01	  -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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -8.07e-03	-8.07e-03	-8.07e-03		Q_H  
  -8.14e-19	-8.14e-19	-8.14e-19		Q_N  
  -5.11e-18	-5.11e-18	-5.11e-18		Q_NH 
  -1.63e-11	-1.63e-11	-1.63e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		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
-9.46e-03	-9.46e-03	-9.46e-03	-9.46e-03	-9.46e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.46e-03	-9.46e-03	-9.46e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   108/  401; Percent :  26.93%; Used Time :      00:03:19; Left Time :      00:09:11

D:\CATKINAS\Examples/result_curve/par1/data365.mat

Run the sample 366 now @ E1/eV: 1.65 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.500    0.685   -0.185    1.577    0.685    0.892    2.16e+01   1.04e+08   2.08e-07    TST     TST
(2):N2+2#<->2N#         4.114    0.814    3.300    5.618    0.814    4.804    1.19e-29   1.13e+07   1.05e-36    TST     TST
(3):N#+H#<->NH#+#       1.339    1.766   -0.427    1.339    1.766   -0.427    1.32e+03   8.31e-01   1.59e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.147    2.340   -1.192    1.147    2.340   -1.192    3.60e+04   4.22e-05   8.51e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.378    1.610   -0.233    1.378    3.186   -1.808    6.73e+02   1.93e-11   3.49e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.152. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^15538. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.516
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
Q_H      =   3.9337977572e-03
Q_N      =   3.4239835357e-19
Q_NH     =   2.1497937198e-18
Q_NH2    =   7.2273305696e-12
Q_v      =   9.9606620224e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.6072500120695197e+03     1.6072500120695197e+03     8.7927530242562113e-28     1.0000000000000000e+00    (1):H2+2#<->2H#         1.577    0.892    5.618   2.16e+01   1.04e+08   2.08e-07 
2    :    2.9441079175667768e-28     1.3190242814706405e-30     2.9309176747520703e-28     4.4802171605203165e-03    (2):N2+2#<->2N#         5.618    4.804    5.618   1.19e-29   1.13e+07   1.05e-36 
3    :    1.7790356834117508e-18     1.7790356828255675e-18     5.8618353495041406e-28     9.9999999967050490e-01    (3):N#+H#<->NH#+#       1.339   -0.427    5.618   1.32e+03   8.31e-01   1.59e+03 
4    :    3.0411439471947058e-16     3.0411439471888441e-16     5.8618353495041406e-28     9.9999999999807254e-01    (4):NH#+H#<->NH2#+#     1.147   -1.192    5.618   3.60e+04   4.22e-05   8.51e+08 
5    :    1.9143312252341708e-11     1.9143312252341708e-11     5.8618353495041406e-28     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.378   -1.808    5.618   6.73e+02   1.93e-11   3.49e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.7927530242562113e-28	   -2.9309176747520703e-28	    5.8618353495041406e-28	
Eapp : 	                     5.618	                     5.618	                     5.618	

Elapsed time: 00:00:04.903. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
5.23e-33	5.23e-33	5.23e-33	5.23e-33	5.23e-33	
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: 00:00:00.049. 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-12	2.97e-12	2.97e-12	2.97e-12	2.97e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.73e-14	1.73e-14	1.73e-14	1.73e-14	1.73e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-19	2.76e-19	2.76e-19	2.76e-19	2.76e-19	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.23e-33	 5.23e-33	 5.23e-33		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.97e-12	 2.97e-12	 2.97e-12		(3):N#+H#<->NH#+#   
   1.73e-14	 1.73e-14	 1.73e-14		(4):NH#+H#<->NH2#+# 
   2.76e-19	 2.76e-19	 2.76e-19		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.87e-03	-7.87e-03	-7.87e-03	-7.87e-03	-7.87e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-6.85e-19	-6.85e-19	-6.85e-19	-6.85e-19	-6.85e-19	
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
-4.30e-18	-4.30e-18	-4.30e-18	-4.30e-18	-4.30e-18	
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
-1.45e-11	-1.45e-11	-1.45e-11	-1.45e-11	-1.45e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.87e-03	-7.87e-03	-7.87e-03		Q_H  
  -6.85e-19	-6.85e-19	-6.85e-19		Q_N  
  -4.30e-18	-4.30e-18	-4.30e-18		Q_NH 
  -1.45e-11	-1.45e-11	-1.45e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-9.57e-03	-9.57e-03	-9.57e-03	-9.57e-03	-9.57e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.57e-03	-9.57e-03	-9.57e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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    :   309/  401; Percent :  77.05%; Used Time :      00:08:29; Left Time :      00:02:34

D:\CATKINAS\Examples/result_curve/par1/data366.mat

Run the sample 367 now @ E1/eV: 1.66 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.502    0.684   -0.182    1.579    0.684    0.895    2.10e+01   1.06e+08   1.97e-07    TST     TST
(2):N2+2#<->2N#         4.130    0.810    3.320    5.634    0.810    4.824    9.07e-30   1.21e+07   7.47e-37    TST     TST
(3):N#+H#<->NH#+#       1.338    1.767   -0.429    1.338    1.767   -0.429    1.33e+03   8.15e-01   1.63e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.145    2.342   -1.197    1.145    2.342   -1.197    3.72e+04   4.04e-05   9.20e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.375    1.616   -0.241    1.375    3.192   -1.817    7.05e+02   1.74e-11   4.04e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.120. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.452
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
Q_H      =   3.8337419319e-03
Q_N      =   2.8819743701e-19
Q_NH     =   1.8094860378e-18
Q_NH2    =   6.4062210304e-12
Q_v      =   9.9616625806e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.5632890479289008e+03     1.5632890479289008e+03     6.7203399951167888e-28     1.0000000000000000e+00    (1):H2+2#<->2H#         1.579    0.895    5.633   2.10e+01   1.06e+08   1.97e-07 
2    :    2.2501946925813118e-28     1.0081360875715750e-30     2.2401133317055961e-28     4.4802171602986544e-03    (2):N2+2#<->2N#         5.634    4.824    5.633   9.07e-30   1.21e+07   7.47e-37 
3    :    1.4691781953582522e-18     1.4691781949102296e-18     4.4802266634111923e-28     9.9999999969505216e-01    (3):N#+H#<->NH#+#       1.338   -0.429    5.633   1.33e+03   8.15e-01   1.63e+03 
4    :    2.5792684869778964e-16     2.5792684869734162e-16     4.4802266634111923e-28     9.9999999999826295e-01    (4):NH#+H#<->NH2#+#     1.145   -1.197    5.633   3.72e+04   4.04e-05   9.20e+08 
5    :    1.7305500868602173e-11     1.7305500868602173e-11     4.4802266634111923e-28     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.375   -1.817    5.633   7.05e+02   1.74e-11   4.04e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.7203399951167888e-28	   -2.2401133317055961e-28	    4.4802266634111923e-28	
Eapp : 	                     5.633	                     5.633	                     5.633	

Elapsed time: 00:00:04.979. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
4.16e-33	4.16e-33	4.16e-33	4.16e-33	4.16e-33	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.74e-12	2.74e-12	2.74e-12	2.74e-12	2.74e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
1.56e-14	1.56e-14	1.56e-14	1.56e-14	1.56e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.33e-19	2.33e-19	2.33e-19	2.33e-19	2.33e-19	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.16e-33	 4.16e-33	 4.16e-33		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.74e-12	 2.74e-12	 2.74e-12		(3):N#+H#<->NH#+#   
   1.56e-14	 1.56e-14	 1.56e-14		(4):NH#+H#<->NH2#+# 
   2.33e-19	 2.33e-19	 2.33e-19		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.67e-03	-7.67e-03	-7.67e-03	-7.67e-03	-7.67e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.76e-19	-5.76e-19	-5.76e-19	-5.76e-19	-5.76e-19	
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
-3.62e-18	-3.62e-18	-3.62e-18	-3.62e-18	-3.62e-18	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.28e-11	-1.28e-11	-1.28e-11	-1.28e-11	-1.28e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.67e-03	-7.67e-03	-7.67e-03		Q_H  
  -5.76e-19	-5.76e-19	-5.76e-19		Q_N  
  -3.62e-18	-3.62e-18	-3.62e-18		Q_NH 
  -1.28e-11	-1.28e-11	-1.28e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-9.67e-03	-9.67e-03	-9.67e-03	-9.67e-03	-9.67e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.67e-03	-9.67e-03	-9.67e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   362/  401; Percent :  90.27%; Used Time :      00:09:48; Left Time :      00:01:04

D:\CATKINAS\Examples/result_curve/par1/data367.mat

Run the sample 368 now @ E1/eV: 1.67 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.503    0.682   -0.179    1.581    0.682    0.898    2.04e+01   1.09e+08   1.88e-07    TST     TST
(2):N2+2#<->2N#         4.145    0.805    3.340    5.649    0.805    4.844    6.93e-30   1.31e+07   5.29e-37    TST     TST
(3):N#+H#<->NH#+#       1.338    1.769   -0.430    1.338    1.769   -0.430    1.34e+03   8.00e-01   1.67e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.143    2.345   -1.202    1.143    2.345   -1.202    3.84e+04   3.87e-05   9.94e+08    TST     TST
(5):NH2#+H#<->NH3+2#    1.373    1.622   -0.250    1.373    3.198   -1.825    7.37e+02   1.58e-11   4.68e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.112. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.418
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
Q_H      =   3.7362214724e-03
Q_N      =   2.4257578818e-19
Q_NH     =   1.5230444323e-18
Q_NH2    =   5.6783846595e-12
Q_v      =   9.9626377852e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.5205227195919090e+03     1.5205227195919090e+03     5.1363593116818171e-28     1.0000000000000000e+00    (1):H2+2#<->2H#         1.581    0.898    5.649   2.04e+01   1.09e+08   1.88e-07 
2    :    1.7198249598581193e-28     7.7051892975135438e-31     1.7121197705606057e-28     4.4802171600935485e-03    (2):N2+2#<->2N#         5.649    4.844    5.649   6.93e-30   1.31e+07   5.29e-37 
3    :    1.2132828813913634e-18     1.2132828810489394e-18     3.4242395411212114e-28     9.9999999971777076e-01    (3):N#+H#<->NH#+#       1.338   -0.430    5.649   1.34e+03   8.00e-01   1.67e+03 
4    :    2.1875294458731441e-16     2.1875294458697197e-16     3.4242395411212114e-28     9.9999999999843470e-01    (4):NH#+H#<->NH2#+#     1.143   -1.202    5.649   3.84e+04   3.87e-05   9.94e+08 
5    :    1.5644044564973605e-11     1.5644044564973605e-11     3.4242395411212114e-28     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.373   -1.825    5.649   7.37e+02   1.58e-11   4.68e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.1363593116818171e-28	   -1.7121197705606057e-28	    3.4242395411212114e-28	
Eapp : 	                     5.649	                     5.649	                     5.649	

Elapsed time: 00:00:04.820. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
3.30e-33	3.30e-33	3.30e-33	3.30e-33	3.30e-33	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.059. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.54e-12	2.54e-12	2.54e-12	2.54e-12	2.54e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
1.41e-14	1.41e-14	1.41e-14	1.41e-14	1.41e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.97e-19	1.97e-19	1.97e-19	1.97e-19	1.97e-19	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.30e-33	 3.30e-33	 3.30e-33		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.54e-12	 2.54e-12	 2.54e-12		(3):N#+H#<->NH#+#   
   1.41e-14	 1.41e-14	 1.41e-14		(4):NH#+H#<->NH2#+# 
   1.97e-19	 1.97e-19	 1.97e-19		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.47e-03	-7.47e-03	-7.47e-03	-7.47e-03	-7.47e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-19	-4.85e-19	-4.85e-19	-4.85e-19	-4.85e-19	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.05e-18	-3.05e-18	-3.05e-18	-3.05e-18	-3.05e-18	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.14e-11	-1.14e-11	-1.14e-11	-1.14e-11	-1.14e-11	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.47e-03	-7.47e-03	-7.47e-03		Q_H  
  -4.85e-19	-4.85e-19	-4.85e-19		Q_N  
  -3.05e-18	-3.05e-18	-3.05e-18		Q_NH 
  -1.14e-11	-1.14e-11	-1.14e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-9.76e-03	-9.76e-03	-9.76e-03	-9.76e-03	-9.76e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.76e-03	-9.76e-03	-9.76e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   254/  401; Percent :  63.34%; Used Time :      00:07:03; Left Time :      00:04:09

D:\CATKINAS\Examples/result_curve/par1/data368.mat

Run the sample 369 now @ E1/eV: 1.68 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.505    0.681   -0.176    1.582    0.681    0.901    1.99e+01   1.12e+08   1.78e-07    TST     TST
(2):N2+2#<->2N#         4.161    0.801    3.360    5.665    0.801    4.864    5.30e-30   1.41e+07   3.75e-37    TST     TST
(3):N#+H#<->NH#+#       1.338    1.770   -0.432    1.338    1.770   -0.432    1.35e+03   7.84e-01   1.72e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.141    2.347   -1.206    1.141    2.347   -1.206    3.97e+04   3.70e-05   1.07e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.370    1.628   -0.258    1.370    3.204   -1.834    7.72e+02   1.42e-11   5.42e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.213. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^15964. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.552
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
Q_H      =   3.6411726134e-03
Q_N      =   2.0417553706e-19
Q_NH     =   1.2819433352e-18
Q_NH2    =   5.0332281533e-12
Q_v      =   9.9635882738e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.4789189684412893e+03     1.4789189684412893e+03     3.9257025096560781e-28     1.0000000000000000e+00    (1):H2+2#<->2H#         1.582    0.901    5.665   1.99e+01   1.12e+08   1.78e-07 
2    :    1.3144565540279969e-28     5.8890508093041964e-31     1.3085675032186926e-28     4.4802171599037603e-03    (2):N2+2#<->2N#         5.665    4.864    5.665   5.30e-30   1.41e+07   3.75e-37 
3    :    1.0019533528950732e-18     1.0019533526333597e-18     2.6171350064373852e-28     9.9999999973879672e-01    (3):N#+H#<->NH#+#       1.338   -0.432    5.665   1.35e+03   7.84e-01   1.72e+03 
4    :    1.8552784512494413e-16     1.8552784512468240e-16     2.6171350064373852e-28     9.9999999999858935e-01    (4):NH#+H#<->NH2#+#     1.141   -1.206    5.665   3.97e+04   3.70e-05   1.07e+09 
5    :    1.4142029943117755e-11     1.4142029943117755e-11     2.6171350064373852e-28     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.370   -1.834    5.665   7.72e+02   1.42e-11   5.42e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.9257025096560781e-28	   -1.3085675032186926e-28	    2.6171350064373852e-28	
Eapp : 	                     5.665	                     5.665	                     5.665	

Elapsed time: 00:00:05.067. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.62e-33	2.62e-33	2.62e-33	2.62e-33	2.62e-33	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.049. 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-12	2.35e-12	2.35e-12	2.35e-12	2.35e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-14	1.27e-14	1.27e-14	1.27e-14	1.27e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-19	1.67e-19	1.67e-19	1.67e-19	1.67e-19	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.62e-33	 2.62e-33	 2.62e-33		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.35e-12	 2.35e-12	 2.35e-12		(3):N#+H#<->NH#+#   
   1.27e-14	 1.27e-14	 1.27e-14		(4):NH#+H#<->NH2#+# 
   1.67e-19	 1.67e-19	 1.67e-19		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-7.28e-03	-7.28e-03	-7.28e-03	-7.28e-03	-7.28e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.08e-19	-4.08e-19	-4.08e-19	-4.08e-19	-4.08e-19	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.56e-18	-2.56e-18	-2.56e-18	-2.56e-18	-2.56e-18	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.01e-11	-1.01e-11	-1.01e-11	-1.01e-11	-1.01e-11	
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.28e-03	-7.28e-03	-7.28e-03		Q_H  
  -4.08e-19	-4.08e-19	-4.08e-19		Q_N  
  -2.56e-18	-2.56e-18	-2.56e-18		Q_NH 
  -1.01e-11	-1.01e-11	-1.01e-11		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-9.86e-03	-9.86e-03	-9.86e-03	-9.86e-03	-9.86e-03	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.093. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.86e-03	-9.86e-03	-9.86e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
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    :   162/  401; Percent :  40.39%; Used Time :      00:04:41; Left Time :      00:07:03

D:\CATKINAS\Examples/result_curve/par1/data369.mat

Run the sample 370 now @ E1/eV: 1.69 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.507    0.680   -0.173    1.584    0.680    0.904    1.93e+01   1.14e+08   1.69e-07    TST     TST
(2):N2+2#<->2N#         4.176    0.796    3.380    5.681    0.796    4.884    4.05e-30   1.52e+07   2.66e-37    TST     TST
(3):N#+H#<->NH#+#       1.337    1.771   -0.434    1.337    1.771   -0.434    1.36e+03   7.70e-01   1.76e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.139    2.350   -1.210    1.139    2.350   -1.210    4.11e+04   3.54e-05   1.16e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.367    1.634   -0.267    1.367    3.210   -1.842    8.08e+02   1.29e-11   6.27e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.129. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^15971. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.504
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
Q_H      =   3.5485331691e-03
Q_N      =   1.7185370835e-19
Q_NH     =   1.0790064237e-18
Q_NH2    =   4.4613610518e-12
Q_v      =   9.9645146683e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.4384465749698975e+03     1.4384465749698975e+03     3.0003869376743733e-28     1.0000000000000000e+00    (1):H2+2#<->2H#         1.584    0.904    5.680   1.93e+01   1.14e+08   1.69e-07 
2    :    1.0046299395190008e-28     4.5009602942096753e-31     1.0001289792247911e-28     4.4802171597281447e-03    (2):N2+2#<->2N#         5.681    4.884    5.680   4.05e-30   1.52e+07   2.66e-37 
3    :    8.2742917057579694e-19     8.2742917037577111e-19     2.0002579584495821e-28     9.9999999975825626e-01    (3):N#+H#<->NH#+#       1.337   -0.434    5.680   1.36e+03   7.70e-01   1.76e+03 
4    :    1.5734834700474202e-16     1.5734834700454199e-16     2.0002579584495821e-28     9.9999999999872879e-01    (4):NH#+H#<->NH2#+#     1.139   -1.210    5.680   4.11e+04   3.54e-05   1.16e+09 
5    :    1.2784164559313650e-11     1.2784164559313650e-11     2.0002579584495821e-28     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.367   -1.842    5.680   8.08e+02   1.29e-11   6.27e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.0003869376743733e-28	   -1.0001289792247911e-28	    2.0002579584495821e-28	
Eapp : 	                     5.680	                     5.680	                     5.680	

Elapsed time: 00:00:04.905. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.08e-33	2.08e-33	2.08e-33	2.08e-33	2.08e-33	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.18e-12	2.18e-12	2.18e-12	2.18e-12	2.18e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-14	1.14e-14	1.14e-14	1.14e-14	1.14e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.41e-19	1.41e-19	1.41e-19	1.41e-19	1.41e-19	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.08e-33	 2.08e-33	 2.08e-33		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.18e-12	 2.18e-12	 2.18e-12		(3):N#+H#<->NH#+#   
   1.14e-14	 1.14e-14	 1.14e-14		(4):NH#+H#<->NH2#+# 
   1.41e-19	 1.41e-19	 1.41e-19		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_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
-3.44e-19	-3.44e-19	-3.44e-19	-3.44e-19	-3.44e-19	
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
-2.16e-18	-2.16e-18	-2.16e-18	-2.16e-18	-2.16e-18	
Calculate the degree of rate control of intermediate of species (Q_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
-8.92e-12	-8.92e-12	-8.92e-12	-8.92e-12	-8.92e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -7.10e-03	-7.10e-03	-7.10e-03		Q_H  
  -3.44e-19	-3.44e-19	-3.44e-19		Q_N  
  -2.16e-18	-2.16e-18	-2.16e-18		Q_NH 
  -8.92e-12	-8.92e-12	-8.92e-12		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		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
-9.95e-03	-9.95e-03	-9.95e-03	-9.95e-03	-9.95e-03	
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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -9.95e-03	-9.95e-03	-9.95e-03		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
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
1.56e+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    :   133/  401; Percent :  33.16%; Used Time :      00:03:58; Left Time :      00:08:10

D:\CATKINAS\Examples/result_curve/par1/data370.mat

Run the sample 371 now @ E1/eV: 1.7 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.508    0.678   -0.170    1.586    0.678    0.907    1.88e+01   1.17e+08   1.61e-07    TST     TST
(2):N2+2#<->2N#         4.192    0.792    3.400    5.696    0.792    4.904    3.09e-30   1.64e+07   1.88e-37    TST     TST
(3):N#+H#<->NH#+#       1.337    1.772   -0.435    1.337    1.772   -0.435    1.37e+03   7.55e-01   1.81e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.138    2.353   -1.215    1.138    2.353   -1.215    4.25e+04   3.39e-05   1.25e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.365    1.640   -0.275    1.365    3.216   -1.851    8.45e+02   1.16e-11   7.26e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.173. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.481
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
Q_H      =   3.4582424954e-03
Q_N      =   1.4464821611e-19
Q_NH     =   9.0819311299e-19
Q_NH2    =   3.9544591949e-12
Q_v      =   9.9654175750e-01
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    :    1.3990751379317840e+03     1.3990751379317840e+03     2.2931638764332078e-28     1.0000000000000000e+00    (1):H2+2#<->2H#         1.586    0.907    5.696   1.88e+01   1.17e+08   1.61e-07 
2    :    7.6782799496972757e-29     3.4400361586582557e-31     7.6438795881106930e-29     4.4802171595656436e-03    (2):N2+2#<->2N#         5.696    4.904    5.696   3.09e-30   1.64e+07   1.88e-37 
3    :    6.8330106510249413e-19     6.8330106494961651e-19     1.5287759176221386e-28     9.9999999977626608e-01    (3):N#+H#<->NH#+#       1.337   -0.435    5.696   1.37e+03   7.55e-01   1.81e+03 
4    :    1.3344835193435602e-16     1.3344835193420313e-16     1.5287759176221386e-28     9.9999999999885436e-01    (4):NH#+H#<->NH2#+#     1.138   -1.215    5.696   4.25e+04   3.39e-05   1.25e+09 
5    :    1.1556621709061028e-11     1.1556621709061028e-11     1.5287759176221386e-28     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.365   -1.851    5.696   8.45e+02   1.16e-11   7.26e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.2931638764332078e-28	   -7.6438795881106930e-29	    1.5287759176221386e-28	
Eapp : 	                     5.696	                     5.696	                     5.696	

Elapsed time: 00:00:04.950. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.65e-33	1.65e-33	1.65e-33	1.65e-33	1.65e-33	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.055. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.01e-12	2.01e-12	2.01e-12	2.01e-12	2.01e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.03e-14	1.03e-14	1.03e-14	1.03e-14	1.03e-14	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-19	1.19e-19	1.19e-19	1.19e-19	1.19e-19	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.65e-33	 1.65e-33	 1.65e-33		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.01e-12	 2.01e-12	 2.01e-12		(3):N#+H#<->NH#+#   
   1.03e-14	 1.03e-14	 1.03e-14		(4):NH#+H#<->NH2#+# 
   1.19e-19	 1.19e-19	 1.19e-19		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.92e-03	-6.92e-03	-6.92e-03	-6.92e-03	-6.92e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-19	-2.89e-19	-2.89e-19	-2.89e-19	-2.89e-19	
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
-1.82e-18	-1.82e-18	-1.82e-18	-1.82e-18	-1.82e-18	
Calculate the degree of rate control of intermediate of species (Q_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
-7.91e-12	-7.91e-12	-7.91e-12	-7.91e-12	-7.91e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.92e-03	-6.92e-03	-6.92e-03		Q_H  
  -2.89e-19	-2.89e-19	-2.89e-19		Q_N  
  -1.82e-18	-1.82e-18	-1.82e-18		Q_NH 
  -7.91e-12	-7.91e-12	-7.91e-12		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.00e-02	-1.00e-02	-1.00e-02	-1.00e-02	-1.00e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.00e-02	-1.00e-02	-1.00e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.053. 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    :   204/  401; Percent :  50.87%; Used Time :      00:05:48; Left Time :      00:05:43

D:\CATKINAS\Examples/result_curve/par1/data371.mat

Run the sample 372 now @ E1/eV: 1.71 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.510    0.677   -0.167    1.587    0.677    0.910    1.83e+01   1.20e+08   1.52e-07    TST     TST
(2):N2+2#<->2N#         4.208    0.788    3.420    5.712    0.788    4.924    2.36e-30   1.77e+07   1.33e-37    TST     TST
(3):N#+H#<->NH#+#       1.337    1.773   -0.437    1.337    1.773   -0.437    1.38e+03   7.41e-01   1.86e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.136    2.355   -1.220    1.136    2.355   -1.220    4.39e+04   3.24e-05   1.36e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.362    1.646   -0.283    1.362    3.222   -1.859    8.84e+02   1.05e-11   8.41e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.165. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.516
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
Q_H      =   3.3702414530e-03
Q_N      =   1.2174923885e-19
Q_NH     =   7.6441883078e-19
Q_NH2    =   3.5051436745e-12
Q_v      =   9.9662975854e-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    :    1.3607750539518711e+03     1.3607750539518711e+03     1.7526327187842278e-28     1.0000000000000000e+00    (1):H2+2#<->2H#         1.587    0.910    5.712   1.83e+01   1.20e+08   1.52e-07 
2    :    5.8684007724531630e-29     2.6291709839070518e-31     5.8421090626140930e-29     4.4802171594152751e-03    (2):N2+2#<->2N#         5.712    4.924    5.712   2.36e-30   1.77e+07   1.33e-37 
3    :    5.6427572199115455e-19     5.6427572187431242e-19     1.1684218125228186e-28     9.9999999979293419e-01    (3):N#+H#<->NH#+#       1.337   -0.437    5.712   1.38e+03   7.41e-01   1.86e+03 
4    :    1.1317805909942434e-16     1.1317805909930749e-16     1.1684218125228186e-28     9.9999999999896760e-01    (4):NH#+H#<->NH2#+#     1.136   -1.220    5.712   4.39e+04   3.24e-05   1.36e+09 
5    :    1.0446900058443240e-11     1.0446900058443240e-11     1.1684218125228186e-28     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.362   -1.859    5.712   8.84e+02   1.05e-11   8.41e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.7526327187842278e-28	   -5.8421090626140930e-29	    1.1684218125228186e-28	
Eapp : 	                     5.712	                     5.712	                     5.712	

Elapsed time: 00:00:04.998. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.30e-33	1.30e-33	1.30e-33	1.30e-33	1.30e-33	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
Elapsed time: 00:00:00.052. 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: 00:00:00.051. 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-12	1.86e-12	1.86e-12	1.86e-12	1.86e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
9.29e-15	9.29e-15	9.29e-15	9.29e-15	9.29e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.01e-19	1.01e-19	1.01e-19	1.01e-19	1.01e-19	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.30e-33	 1.30e-33	 1.30e-33		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.86e-12	 1.86e-12	 1.86e-12		(3):N#+H#<->NH#+#   
   9.29e-15	 9.29e-15	 9.29e-15		(4):NH#+H#<->NH2#+# 
   1.01e-19	 1.01e-19	 1.01e-19		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-2.43e-19	-2.43e-19	-2.43e-19	-2.43e-19	-2.43e-19	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.53e-18	-1.53e-18	-1.53e-18	-1.53e-18	-1.53e-18	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-7.01e-12	-7.01e-12	-7.01e-12	-7.01e-12	-7.01e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.74e-03	-6.74e-03	-6.74e-03		Q_H  
  -2.43e-19	-2.43e-19	-2.43e-19		Q_N  
  -1.53e-18	-1.53e-18	-1.53e-18		Q_NH 
  -7.01e-12	-7.01e-12	-7.01e-12		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.01e-02	-1.01e-02	-1.01e-02	-1.01e-02	-1.01e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.01e-02	-1.01e-02	-1.01e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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    :   259/  401; Percent :  64.58%; Used Time :      00:07:12; Left Time :      00:04:01

D:\CATKINAS\Examples/result_curve/par1/data372.mat

Run the sample 373 now @ E1/eV: 1.72 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.511    0.675   -0.164    1.589    0.675    0.913    1.78e+01   1.23e+08   1.45e-07    TST     TST
(2):N2+2#<->2N#         4.223    0.783    3.440    5.727    0.783    4.944    1.81e-30   1.91e+07   9.44e-38    TST     TST
(3):N#+H#<->NH#+#       1.336    1.774   -0.438    1.336    1.774   -0.438    1.38e+03   7.27e-01   1.91e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.134    2.358   -1.224    1.134    2.358   -1.224    4.54e+04   3.10e-05   1.47e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.359    1.651   -0.292    1.359    3.227   -1.868    9.25e+02   9.51e-12   9.74e+13    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.252. Time's up, return with the residue |dy/dt| ~= 10^-0203, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.578
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
Q_H      =   3.2844723707e-03
Q_N      =   1.0247512378e-19
Q_NH     =   6.4340372925e-19
Q_NH2    =   3.1068735231e-12
Q_v      =   9.9671552763e-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    :    1.3235174975874265e+03     1.3235174975874265e+03     1.3395063796197683e-28     1.0000000000000000e+00    (1):H2+2#<->2H#         1.589    0.913    5.727   1.78e+01   1.23e+08   1.45e-07 
2    :    4.4851155570793908e-29     2.0094291680163424e-31     4.4650212653992275e-29     4.4802171592761338e-03    (2):N2+2#<->2N#         5.727    4.944    5.727   1.81e-30   1.91e+07   9.44e-38 
3    :    4.6598150610723724e-19     4.6598150601793678e-19     8.9300425307984550e-29     9.9999999980836063e-01    (3):N#+H#<->NH#+#       1.336   -0.438    5.727   1.38e+03   7.27e-01   1.91e+03 
4    :    9.5986314617569323e-17     9.5986314617480021e-17     8.9300425307984550e-29     9.9999999999906963e-01    (4):NH#+H#<->NH2#+#     1.134   -1.224    5.727   4.54e+04   3.10e-05   1.47e+09 
5    :    9.4436967040154481e-12     9.4436967040154465e-12     8.9300425307984550e-29     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.359   -1.868    5.727   9.25e+02   9.51e-12   9.74e+13 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3395063796197683e-28	   -4.4650212653992275e-29	    8.9300425307984550e-29	
Eapp : 	                     5.727	                     5.727	                     5.727	

Elapsed time: 00:00:05.134. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.03e-33	1.03e-33	1.03e-33	1.03e-33	1.03e-33	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.053. 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-12	1.72e-12	1.72e-12	1.72e-12	1.72e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
8.37e-15	8.37e-15	8.37e-15	8.37e-15	8.37e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
8.51e-20	8.51e-20	8.51e-20	8.51e-20	8.51e-20	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.03e-33	 1.03e-33	 1.03e-33		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.72e-12	 1.72e-12	 1.72e-12		(3):N#+H#<->NH#+#   
   8.37e-15	 8.37e-15	 8.37e-15		(4):NH#+H#<->NH2#+# 
   8.51e-20	 8.51e-20	 8.51e-20		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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-03	-6.57e-03	-6.57e-03	-6.57e-03	-6.57e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.05e-19	-2.05e-19	-2.05e-19	-2.05e-19	-2.05e-19	
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
-1.29e-18	-1.29e-18	-1.29e-18	-1.29e-18	-1.29e-18	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-6.21e-12	-6.21e-12	-6.21e-12	-6.21e-12	-6.21e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.57e-03	-6.57e-03	-6.57e-03		Q_H  
  -2.05e-19	-2.05e-19	-2.05e-19		Q_N  
  -1.29e-18	-1.29e-18	-1.29e-18		Q_NH 
  -6.21e-12	-6.21e-12	-6.21e-12		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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 pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.02e-02	-1.02e-02	-1.02e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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    :   351/  401; Percent :  87.53%; Used Time :      00:09:31; Left Time :      00:01:23

D:\CATKINAS\Examples/result_curve/par1/data373.mat

Run the sample 374 now @ E1/eV: 1.73 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.513    0.674   -0.161    1.590    0.674    0.916    1.73e+01   1.26e+08   1.37e-07    TST     TST
(2):N2+2#<->2N#         4.239    0.779    3.460    5.743    0.779    4.964    1.38e-30   2.06e+07   6.68e-38    TST     TST
(3):N#+H#<->NH#+#       1.336    1.775   -0.440    1.336    1.775   -0.440    1.39e+03   7.13e-01   1.96e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.132    2.360   -1.228    1.132    2.360   -1.228    4.70e+04   2.97e-05   1.58e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.357    1.657   -0.300    1.357    3.233   -1.876    9.68e+02   8.59e-12   1.13e+14    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.142. Time's up, return with the residue |dy/dt| ~= 10^-0202, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.470
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
Q_H      =   3.2008790107e-03
Q_N      =   8.6252103875e-20
Q_NH     =   5.4154533551e-19
Q_NH2    =   2.7538505820e-12
Q_v      =   9.9679912099e-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    :    1.2872744018344374e+03     1.2872744018344374e+03     1.0237566961374685e-28     1.0000000000000000e+00    (1):H2+2#<->2H#         1.590    0.916    5.743   1.73e+01   1.26e+08   1.37e-07 
2    :    3.4278799671063558e-29     1.5357646648127457e-31     3.4125223204582282e-29     4.4802171591473818e-03    (2):N2+2#<->2N#         5.743    4.964    5.743   1.38e-30   2.06e+07   6.68e-38 
3    :    3.8480800158113356e-19     3.8480800151288313e-19     6.8250446409164564e-29     9.9999999982263765e-01    (3):N#+H#<->NH#+#       1.336   -0.440    5.743   1.39e+03   7.13e-01   1.96e+03 
4    :    8.1405639137478835e-17     8.1405639137410586e-17     6.8250446409164564e-29     9.9999999999916156e-01    (4):NH#+H#<->NH2#+#     1.132   -1.228    5.743   4.70e+04   2.97e-05   1.58e+09 
5    :    8.5367923782353677e-12     8.5367923782353677e-12     6.8250446409164564e-29     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.357   -1.876    5.743   9.68e+02   8.59e-12   1.13e+14 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0237566961374685e-28	   -3.4125223204582282e-29	    6.8250446409164564e-29	
Eapp : 	                     5.743	                     5.743	                     5.743	

Elapsed time: 00:00:04.974. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
8.19e-34	8.19e-34	8.19e-34	8.19e-34	8.19e-34	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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
1.60e-12	1.60e-12	1.60e-12	1.60e-12	1.60e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
7.55e-15	7.55e-15	7.55e-15	7.55e-15	7.55e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
7.20e-20	7.20e-20	7.20e-20	7.20e-20	7.20e-20	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   8.19e-34	 8.19e-34	 8.19e-34		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.60e-12	 1.60e-12	 1.60e-12		(3):N#+H#<->NH#+#   
   7.55e-15	 7.55e-15	 7.55e-15		(4):NH#+H#<->NH2#+# 
   7.20e-20	 7.20e-20	 7.20e-20		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-6.40e-03	-6.40e-03	-6.40e-03	-6.40e-03	-6.40e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.73e-19	-1.73e-19	-1.73e-19	-1.73e-19	-1.73e-19	
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
-1.08e-18	-1.08e-18	-1.08e-18	-1.08e-18	-1.08e-18	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-5.51e-12	-5.51e-12	-5.51e-12	-5.51e-12	-5.51e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.40e-03	-6.40e-03	-6.40e-03		Q_H  
  -1.73e-19	-1.73e-19	-1.73e-19		Q_N  
  -1.08e-18	-1.08e-18	-1.08e-18		Q_NH 
  -5.51e-12	-5.51e-12	-5.51e-12		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.03e-02	-1.03e-02	-1.03e-02	-1.03e-02	-1.03e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.03e-02	-1.03e-02	-1.03e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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    :   238/  401; Percent :  59.35%; Used Time :      00:06:37; Left Time :      00:04:37

D:\CATKINAS\Examples/result_curve/par1/data374.mat

Run the sample 375 now @ E1/eV: 1.74 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.515    0.673   -0.158    1.592    0.673    0.919    1.68e+01   1.29e+08   1.31e-07    TST     TST
(2):N2+2#<->2N#         4.254    0.774    3.480    5.759    0.774    4.984    1.05e-30   2.23e+07   4.73e-38    TST     TST
(3):N#+H#<->NH#+#       1.335    1.776   -0.441    1.335    1.776   -0.441    1.40e+03   6.99e-01   2.01e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.130    2.363   -1.233    1.130    2.363   -1.233    4.86e+04   2.84e-05   1.71e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.354    1.663   -0.309    1.354    3.239   -1.885    1.01e+03   7.77e-12   1.31e+14    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.197. Time's up, return with the residue |dy/dt| ~= 10^-0201, |dlog(y)/dt| ~= 10^16728. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.547
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
Q_H      =   3.1194065331e-03
Q_N      =   7.2597224268e-20
Q_NH     =   4.5581135308e-19
Q_NH2    =   2.4409351665e-12
Q_v      =   9.9688059346e-01
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    :    1.2520184390719030e+03     1.2520184390719030e+03     7.8243247997456462e-29     1.0000000000000000e+00    (1):H2+2#<->2H#         1.592    0.919    5.759   1.68e+01   1.29e+08   1.31e-07 
2    :    2.6198457444401299e-29     1.1737477858247786e-31     2.6081082665818823e-29     4.4802171590282410e-03    (2):N2+2#<->2N#         5.759    4.984    5.759   1.05e-30   2.23e+07   4.73e-38 
3    :    3.1777348239227782e-19     3.1777348234011570e-19     5.2162165331637645e-29     9.9999999983585108e-01    (3):N#+H#<->NH#+#       1.335   -0.441    5.759   1.40e+03   6.99e-01   2.01e+03 
4    :    6.9039527343490645e-17     6.9039527343438481e-17     5.2162165331637645e-29     9.9999999999924449e-01    (4):NH#+H#<->NH2#+#     1.130   -1.233    5.759   4.86e+04   2.84e-05   1.71e+09 
5    :    7.7169476398334454e-12     7.7169476398334454e-12     5.2162165331637645e-29     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.354   -1.885    5.759   1.01e+03   7.77e-12   1.31e+14 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.8243247997456462e-29	   -2.6081082665818823e-29	    5.2162165331637645e-29	
Eapp : 	                     5.759	                     5.759	                     5.759	

Elapsed time: 00:00:05.023. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
6.49e-34	6.49e-34	6.49e-34	6.49e-34	6.49e-34	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.48e-12	1.48e-12	1.48e-12	1.48e-12	1.48e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
6.80e-15	6.80e-15	6.80e-15	6.80e-15	6.80e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
6.08e-20	6.08e-20	6.08e-20	6.08e-20	6.08e-20	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.49e-34	 6.49e-34	 6.49e-34		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.48e-12	 1.48e-12	 1.48e-12		(3):N#+H#<->NH#+#   
   6.80e-15	 6.80e-15	 6.80e-15		(4):NH#+H#<->NH2#+# 
   6.08e-20	 6.08e-20	 6.08e-20		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-1.45e-19	-1.45e-19	-1.45e-19	-1.45e-19	-1.45e-19	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-9.12e-19	-9.12e-19	-9.12e-19	-9.12e-19	-9.12e-19	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-12	-4.88e-12	-4.88e-12	-4.88e-12	-4.88e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.24e-03	-6.24e-03	-6.24e-03		Q_H  
  -1.45e-19	-1.45e-19	-1.45e-19		Q_N  
  -9.12e-19	-9.12e-19	-9.12e-19		Q_NH 
  -4.88e-12	-4.88e-12	-4.88e-12		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.04e-02	-1.04e-02	-1.04e-02	-1.04e-02	-1.04e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.04e-02	-1.04e-02	-1.04e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.56e+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    :   142/  401; Percent :  35.41%; Used Time :      00:04:12; Left Time :      00:07:49

D:\CATKINAS\Examples/result_curve/par1/data375.mat

Run the sample 376 now @ E1/eV: 1.75 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.516    0.671   -0.155    1.594    0.671    0.922    1.63e+01   1.32e+08   1.24e-07    TST     TST
(2):N2+2#<->2N#         4.270    0.770    3.500    5.774    0.770    5.004    8.06e-31   2.40e+07   3.35e-38    TST     TST
(3):N#+H#<->NH#+#       1.335    1.777   -0.443    1.335    1.777   -0.443    1.41e+03   6.86e-01   2.06e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.128    2.365   -1.238    1.128    2.365   -1.238    5.02e+04   2.71e-05   1.85e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.352    1.669   -0.318    1.352    3.245   -1.893    1.06e+03   7.02e-12   1.51e+14    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.090. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.404
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
Q_H      =   3.0400014630e-03
Q_N      =   6.1103970457e-20
Q_NH     =   3.8364942646e-19
Q_NH2    =   2.1635713029e-12
Q_v      =   9.9695999853e-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    :    1.2177230024369990e+03     1.2177230024369990e+03     5.9799173065610069e-29     1.0000000000000000e+00    (1):H2+2#<->2H#         1.594    0.922    5.774   1.63e+01   1.32e+08   1.24e-07 
2    :    2.0022764019465664e-29     8.9706330928975900e-32     1.9933057688536690e-29     4.4802171589179941e-03    (2):N2+2#<->2N#         5.774    5.004    5.774   8.06e-31   2.40e+07   3.35e-38 
3    :    2.6241545275181707e-19     2.6241545271195094e-19     3.9866115377073379e-29     9.9999999984808019e-01    (3):N#+H#<->NH#+#       1.335   -0.443    5.774   1.41e+03   6.86e-01   2.06e+03 
4    :    5.8551674726611752e-17     5.8551674726571890e-17     3.9866115377073379e-29     9.9999999999931910e-01    (4):NH#+H#<->NH2#+#     1.128   -1.238    5.774   5.02e+04   2.71e-05   1.85e+09 
5    :    6.9758089992492510e-12     6.9758089992492510e-12     3.9866115377073379e-29     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.352   -1.893    5.774   1.06e+03   7.02e-12   1.51e+14 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.9799173065610069e-29	   -1.9933057688536690e-29	    3.9866115377073379e-29	
Eapp : 	                     5.774	                     5.774	                     5.774	

Elapsed time: 00:00:04.813. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
5.14e-34	5.14e-34	5.14e-34	5.14e-34	5.14e-34	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.37e-12	1.37e-12	1.37e-12	1.37e-12	1.37e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
6.13e-15	6.13e-15	6.13e-15	6.13e-15	6.13e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
5.14e-20	5.14e-20	5.14e-20	5.14e-20	5.14e-20	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.14e-34	 5.14e-34	 5.14e-34		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.37e-12	 1.37e-12	 1.37e-12		(3):N#+H#<->NH#+#   
   6.13e-15	 6.13e-15	 6.13e-15		(4):NH#+H#<->NH2#+# 
   5.14e-20	 5.14e-20	 5.14e-20		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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: 00:00:00.051. 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-19	-1.22e-19	-1.22e-19	-1.22e-19	-1.22e-19	
Calculate the degree of rate control of intermediate of species (Q_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
-7.67e-19	-7.67e-19	-7.67e-19	-7.67e-19	-7.67e-19	
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
-4.33e-12	-4.33e-12	-4.33e-12	-4.33e-12	-4.33e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -6.08e-03	-6.08e-03	-6.08e-03		Q_H  
  -1.22e-19	-1.22e-19	-1.22e-19		Q_N  
  -7.67e-19	-7.67e-19	-7.67e-19		Q_NH 
  -4.33e-12	-4.33e-12	-4.33e-12		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.05e-02	-1.05e-02	-1.05e-02	-1.05e-02	-1.05e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.050. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.05e-02	-1.05e-02	-1.05e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.063. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.56e+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    :   330/  401; Percent :  82.29%; Used Time :      00:09:03; Left Time :      00:01:59

D:\CATKINAS\Examples/result_curve/par1/data376.mat

Run the sample 377 now @ E1/eV: 1.76 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.518    0.670   -0.152    1.595    0.670    0.925    1.59e+01   1.35e+08   1.18e-07    TST     TST
(2):N2+2#<->2N#         4.286    0.766    3.520    5.790    0.766    5.024    6.16e-31   2.59e+07   2.38e-38    TST     TST
(3):N#+H#<->NH#+#       1.335    1.779   -0.444    1.335    1.779   -0.444    1.42e+03   6.73e-01   2.11e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.126    2.368   -1.242    1.126    2.368   -1.242    5.19e+04   2.60e-05   2.00e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.349    1.675   -0.326    1.349    3.251   -1.902    1.11e+03   6.34e-12   1.75e+14    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.121. Time's up, return with the residue |dy/dt| ~= 10^-0196, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.448
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
Q_H      =   2.9626116567e-03
Q_N      =   5.1430170682e-20
Q_NH     =   3.2291118462e-19
Q_NH2    =   1.9177204522e-12
Q_v      =   9.9703738834e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.1843621876240011e+03     1.1843621876240011e+03     4.5702686043474697e-29     1.0000000000000000e+00    (1):H2+2#<->2H#         1.595    0.925    5.790   1.59e+01   1.35e+08   1.18e-07 
2    :    1.5302788496759144e-29     6.8559815600912073e-32     1.5234228681158234e-29     4.4802171588159767e-03    (2):N2+2#<->2N#         5.790    5.024    5.790   6.16e-31   2.59e+07   2.38e-38 
3    :    2.1670024218946251e-19     2.1670024215899406e-19     3.0468457362316469e-29     9.9999999985939814e-01    (3):N#+H#<->NH#+#       1.335   -0.444    5.790   1.42e+03   6.73e-01   2.11e+03 
4    :    4.9656839246157485e-17     4.9656839246127015e-17     3.0468457362316469e-29     9.9999999999938638e-01    (4):NH#+H#<->NH2#+#     1.126   -1.242    5.790   5.19e+04   2.60e-05   2.00e+09 
5    :    6.3058240294470169e-12     6.3058240294470169e-12     3.0468457362316469e-29     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.349   -1.902    5.790   1.11e+03   6.34e-12   1.75e+14 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.5702686043474697e-29	   -1.5234228681158234e-29	    3.0468457362316469e-29	
Eapp : 	                     5.790	                     5.790	                     5.790	

Elapsed time: 00:00:05.006. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
4.07e-34	4.07e-34	4.07e-34	4.07e-34	4.07e-34	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.27e-12	1.27e-12	1.27e-12	1.27e-12	1.27e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
5.52e-15	5.52e-15	5.52e-15	5.52e-15	5.52e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.35e-20	4.35e-20	4.35e-20	4.35e-20	4.35e-20	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.07e-34	 4.07e-34	 4.07e-34		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.27e-12	 1.27e-12	 1.27e-12		(3):N#+H#<->NH#+#   
   5.52e-15	 5.52e-15	 5.52e-15		(4):NH#+H#<->NH2#+# 
   4.35e-20	 4.35e-20	 4.35e-20		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.93e-03	-5.93e-03	-5.93e-03	-5.93e-03	-5.93e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.03e-19	-1.03e-19	-1.03e-19	-1.03e-19	-1.03e-19	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-6.46e-19	-6.46e-19	-6.46e-19	-6.46e-19	-6.46e-19	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-12	-3.84e-12	-3.84e-12	-3.84e-12	-3.84e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.93e-03	-5.93e-03	-5.93e-03		Q_H  
  -1.03e-19	-1.03e-19	-1.03e-19		Q_N  
  -6.46e-19	-6.46e-19	-6.46e-19		Q_NH 
  -3.84e-12	-3.84e-12	-3.84e-12		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.05e-02	-1.05e-02	-1.05e-02	-1.05e-02	-1.05e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.05e-02	-1.05e-02	-1.05e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.56e+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    :   275/  401; Percent :  68.57%; Used Time :      00:07:37; Left Time :      00:03:33

D:\CATKINAS\Examples/result_curve/par1/data377.mat

Run the sample 378 now @ E1/eV: 1.77 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.520    0.669   -0.149    1.597    0.669    0.928    1.54e+01   1.38e+08   1.12e-07    TST     TST
(2):N2+2#<->2N#         4.301    0.761    3.540    5.805    0.761    5.044    4.71e-31   2.80e+07   1.68e-38    TST     TST
(3):N#+H#<->NH#+#       1.334    1.780   -0.446    1.334    1.780   -0.446    1.43e+03   6.60e-01   2.17e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.124    2.371   -1.246    1.124    2.371   -1.246    5.37e+04   2.48e-05   2.16e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.346    1.681   -0.335    1.346    3.257   -1.910    1.16e+03   5.73e-12   2.03e+14    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.156. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.454
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
Q_H      =   2.8871862696e-03
Q_N      =   4.3287812718e-20
Q_NH     =   2.7178830440e-19
Q_NH2    =   1.6998027569e-12
Q_v      =   9.9711281373e-01
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    :    1.1519107750998276e+03     1.1519107750998276e+03     3.4929032448092039e-29     1.0000000000000000e+00    (1):H2+2#<->2H#         1.597    0.928    5.806   1.54e+01   1.38e+08   1.12e-07 
2    :    1.1695408787157163e-29     5.2397971126484615e-32     1.1643010816030679e-29     4.4802171587215748e-03    (2):N2+2#<->2N#         5.805    5.044    5.806   4.71e-31   2.80e+07   1.68e-38 
3    :    1.7894833889834725e-19     1.7894833887506124e-19     2.3286021632061358e-29     9.9999999986987298e-01    (3):N#+H#<->NH#+#       1.334   -0.446    5.806   1.43e+03   6.60e-01   2.17e+03 
4    :    4.2113089846883460e-17     4.2113089846860177e-17     2.3286021632061358e-29     9.9999999999944711e-01    (4):NH#+H#<->NH2#+#     1.124   -1.246    5.806   5.37e+04   2.48e-05   2.16e+09 
5    :    5.7001646030673279e-12     5.7001646030673279e-12     2.3286021632061358e-29     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.346   -1.910    5.806   1.16e+03   5.73e-12   2.03e+14 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.4929032448092039e-29	   -1.1643010816030679e-29	    2.3286021632061358e-29	
Eapp : 	                     5.806	                     5.806	                     5.806	

Elapsed time: 00:00:04.774. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
3.22e-34	3.22e-34	3.22e-34	3.22e-34	3.22e-34	
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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.17e-12	1.17e-12	1.17e-12	1.17e-12	1.17e-12	
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
4.98e-15	4.98e-15	4.98e-15	4.98e-15	4.98e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.68e-20	3.68e-20	3.68e-20	3.68e-20	3.68e-20	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.22e-34	 3.22e-34	 3.22e-34		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.17e-12	 1.17e-12	 1.17e-12		(3):N#+H#<->NH#+#   
   4.98e-15	 4.98e-15	 4.98e-15		(4):NH#+H#<->NH2#+# 
   3.68e-20	 3.68e-20	 3.68e-20		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.77e-03	-5.77e-03	-5.77e-03	-5.77e-03	-5.77e-03	
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
-8.66e-20	-8.66e-20	-8.66e-20	-8.66e-20	-8.66e-20	
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
-5.44e-19	-5.44e-19	-5.44e-19	-5.44e-19	-5.44e-19	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-12	-3.40e-12	-3.40e-12	-3.40e-12	-3.40e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.77e-03	-5.77e-03	-5.77e-03		Q_H  
  -8.66e-20	-8.66e-20	-8.66e-20		Q_N  
  -5.44e-19	-5.44e-19	-5.44e-19		Q_NH 
  -3.40e-12	-3.40e-12	-3.40e-12		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

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
-1.06e-02	-1.06e-02	-1.06e-02	-1.06e-02	-1.06e-02	
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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.06e-02	-1.06e-02	-1.06e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.052. 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    :    11/  401; Percent :   2.74%; Used Time :      00:00:54; Left Time :      00:33:00

D:\CATKINAS\Examples/result_curve/par1/data378.mat

Run the sample 379 now @ E1/eV: 1.78 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.521    0.667   -0.146    1.598    0.667    0.931    1.50e+01   1.42e+08   1.06e-07    TST     TST
(2):N2+2#<->2N#         4.317    0.757    3.560    5.821    0.757    5.064    3.60e-31   3.02e+07   1.19e-38    TST     TST
(3):N#+H#<->NH#+#       1.334    1.781   -0.447    1.334    1.781   -0.447    1.44e+03   6.48e-01   2.23e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.122    2.373   -1.251    1.122    2.373   -1.251    5.55e+04   2.38e-05   2.33e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.344    1.687   -0.343    1.344    3.263   -1.919    1.22e+03   5.18e-12   2.35e+14    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.155. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.495
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
Q_H      =   2.8136757250e-03
Q_N      =   3.6434472141e-20
Q_NH     =   2.2875869172e-19
Q_NH2    =   1.5066449567e-12
Q_v      =   9.9718632427e-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    :    1.1203442127290193e+03     1.1203442127290193e+03     2.6694986966602892e-29     1.0000000000000000e+00    (1):H2+2#<->2H#         1.598    0.931    5.821   1.50e+01   1.42e+08   1.06e-07 
2    :    8.9383748492374903e-30     4.0045860369858350e-32     8.8983289888676315e-30     4.4802171586342194e-03    (2):N2+2#<->2N#         5.821    5.064    5.821   3.60e-31   3.02e+07   1.19e-38 
3    :    1.4777272199931244e-19     1.4777272198151578e-19     1.7796657977735263e-29     9.9999999987956734e-01    (3):N#+H#<->NH#+#       1.334   -0.447    5.821   1.44e+03   6.48e-01   2.23e+03 
4    :    3.5715231415072756e-17     3.5715231415054957e-17     1.7796657977735263e-29     9.9999999999950173e-01    (4):NH#+H#<->NH2#+#     1.122   -1.251    5.821   5.55e+04   2.38e-05   2.33e+09 
5    :    5.1526574788804534e-12     5.1526574788804534e-12     1.7796657977735263e-29     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.344   -1.919    5.821   1.22e+03   5.18e-12   2.35e+14 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.6694986966602892e-29	   -8.8983289888676315e-30	    1.7796657977735263e-29	
Eapp : 	                     5.821	                     5.821	                     5.821	

Elapsed time: 00:00:04.990. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.55e-34	2.55e-34	2.55e-34	2.55e-34	2.55e-34	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.049. 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-12	1.08e-12	1.08e-12	1.08e-12	1.08e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.49e-15	4.49e-15	4.49e-15	4.49e-15	4.49e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.11e-20	3.11e-20	3.11e-20	3.11e-20	3.11e-20	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.55e-34	 2.55e-34	 2.55e-34		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.08e-12	 1.08e-12	 1.08e-12		(3):N#+H#<->NH#+#   
   4.49e-15	 4.49e-15	 4.49e-15		(4):NH#+H#<->NH2#+# 
   3.11e-20	 3.11e-20	 3.11e-20		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-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_N)
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
-7.29e-20	-7.29e-20	-7.29e-20	-7.29e-20	-7.29e-20	
Calculate the degree of rate control of intermediate of species (Q_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
-4.58e-19	-4.58e-19	-4.58e-19	-4.58e-19	-4.58e-19	
Calculate the degree of rate control of intermediate of species (Q_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
-3.01e-12	-3.01e-12	-3.01e-12	-3.01e-12	-3.01e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.63e-03	-5.63e-03	-5.63e-03		Q_H  
  -7.29e-20	-7.29e-20	-7.29e-20		Q_N  
  -4.58e-19	-4.58e-19	-4.58e-19		Q_NH 
  -3.01e-12	-3.01e-12	-3.01e-12		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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-02	-1.07e-02	-1.07e-02	-1.07e-02	-1.07e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.07e-02	-1.07e-02	-1.07e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.064. 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    :   104/  401; Percent :  25.93%; Used Time :      00:03:15; Left Time :      00:09:29

D:\CATKINAS\Examples/result_curve/par1/data379.mat

Run the sample 380 now @ E1/eV: 1.79 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.523    0.666   -0.143    1.600    0.666    0.934    1.46e+01   1.45e+08   1.01e-07    TST     TST
(2):N2+2#<->2N#         4.332    0.752    3.580    5.837    0.752    5.084    2.75e-31   3.25e+07   8.44e-39    TST     TST
(3):N#+H#<->NH#+#       1.333    1.782   -0.449    1.333    1.782   -0.449    1.45e+03   6.36e-01   2.28e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.120    2.376   -1.256    1.120    2.376   -1.256    5.74e+04   2.27e-05   2.52e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.341    1.693   -0.351    1.341    3.269   -1.927    1.27e+03   4.68e-12   2.72e+14    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.177. Time's up, return with the residue |dy/dt| ~= 10^-0202, |dlog(y)/dt| ~= 10^17077. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.512
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
Q_H      =   2.7420316826e-03
Q_N      =   3.0666097110e-20
Q_NH     =   1.9254117990e-19
Q_NH2    =   1.3354342176e-12
Q_v      =   9.9725796832e-01
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    :    1.0896385988009670e+03     1.0896385988009670e+03     2.0401929395880230e-29     1.0000000000000000e+00    (1):H2+2#<->2H#         1.600    0.934    5.837   1.46e+01   1.45e+08   1.01e-07 
2    :    6.8312486091933274e-30     3.0605477233251881e-32     6.8006431319600766e-30     4.4802171585533830e-03    (2):N2+2#<->2N#         5.837    5.084    5.837   2.75e-31   3.25e+07   8.44e-39 
3    :    1.2202793009144073e-19     1.2202793007783942e-19     1.3601286263920153e-29     9.9999999988853960e-01    (3):N#+H#<->NH#+#       1.333   -0.449    5.837   1.45e+03   6.36e-01   2.28e+03 
4    :    3.0289227672182850e-17     3.0289227672169249e-17     1.3601286263920153e-29     9.9999999999955091e-01    (4):NH#+H#<->NH2#+#     1.120   -1.256    5.837   5.74e+04   2.27e-05   2.52e+09 
5    :    4.6577215347006933e-12     4.6577215347006933e-12     1.3601286263920153e-29     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.341   -1.927    5.837   1.27e+03   4.68e-12   2.72e+14 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.0401929395880230e-29	   -6.8006431319600766e-30	    1.3601286263920153e-29	
Eapp : 	                     5.837	                     5.837	                     5.837	

Elapsed time: 00:00:04.961. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.01e-34	2.01e-34	2.01e-34	2.01e-34	2.01e-34	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.053. 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-12	1.00e-12	1.00e-12	1.00e-12	1.00e-12	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.04e-15	4.04e-15	4.04e-15	4.04e-15	4.04e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.63e-20	2.63e-20	2.63e-20	2.63e-20	2.63e-20	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.01e-34	 2.01e-34	 2.01e-34		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.00e-12	 1.00e-12	 1.00e-12		(3):N#+H#<->NH#+#   
   4.04e-15	 4.04e-15	 4.04e-15		(4):NH#+H#<->NH2#+# 
   2.63e-20	 2.63e-20	 2.63e-20		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.48e-03	-5.48e-03	-5.48e-03	-5.48e-03	-5.48e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-6.13e-20	-6.13e-20	-6.13e-20	-6.13e-20	-6.13e-20	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.85e-19	-3.85e-19	-3.85e-19	-3.85e-19	-3.85e-19	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.67e-12	-2.67e-12	-2.67e-12	-2.67e-12	-2.67e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.48e-03	-5.48e-03	-5.48e-03		Q_H  
  -6.13e-20	-6.13e-20	-6.13e-20		Q_N  
  -3.85e-19	-3.85e-19	-3.85e-19		Q_NH 
  -2.67e-12	-2.67e-12	-2.67e-12		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.08e-02	-1.08e-02	-1.08e-02	-1.08e-02	-1.08e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.08e-02	-1.08e-02	-1.08e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.56e+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    :   101/  401; Percent :  25.18%; Used Time :      00:03:07; Left Time :      00:09:28

D:\CATKINAS\Examples/result_curve/par1/data380.mat

Run the sample 381 now @ E1/eV: 1.8 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.524    0.664   -0.140    1.602    0.664    0.937    1.42e+01   1.48e+08   9.57e-08    TST     TST
(2):N2+2#<->2N#         4.348    0.748    3.600    5.852    0.748    5.104    2.10e-31   3.51e+07   5.98e-39    TST     TST
(3):N#+H#<->NH#+#       1.333    1.783   -0.450    1.333    1.783   -0.450    1.46e+03   6.23e-01   2.34e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.118    2.378   -1.260    1.118    2.378   -1.260    5.93e+04   2.18e-05   2.73e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.338    1.698   -0.360    1.338    3.274   -1.936    1.33e+03   4.23e-12   3.14e+14    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.194. Time's up, return with the residue |dy/dt| ~= 10^-0200, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.539
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
Q_H      =   2.6722070092e-03
Q_N      =   2.5810934982e-20
Q_NH     =   1.6205739707e-19
Q_NH2    =   1.1836772021e-12
Q_v      =   9.9732779299e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    1.0597706654521862e+03     1.0597706654521862e+03     1.5592335769302836e-29     1.0000000000000000e+00    (1):H2+2#<->2H#         1.602    0.937    5.853   1.42e+01   1.48e+08   9.57e-08 
2    :    5.2208357342725648e-30     2.3390477838286060e-32     5.1974452564342785e-30     4.4802171584785800e-03    (2):N2+2#<->2N#         5.852    5.104    5.853   2.10e-31   3.51e+07   5.98e-39 
3    :    1.0076799722191826e-19     1.0076799721152337e-19     1.0394890512868557e-29     9.9999999989684329e-01    (3):N#+H#<->NH#+#       1.333   -0.450    5.853   1.46e+03   6.23e-01   2.34e+03 
4    :    2.5687470580715374e-17     2.5687470580704980e-17     1.0394890512868557e-29     9.9999999999959532e-01    (4):NH#+H#<->NH2#+#     1.118   -1.260    5.853   5.93e+04   2.18e-05   2.73e+09 
5    :    4.2103110110431530e-12     4.2103110110431530e-12     1.0394890512868557e-29     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.338   -1.936    5.853   1.33e+03   4.23e-12   3.14e+14 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.5592335769302836e-29	   -5.1974452564342785e-30	    1.0394890512868557e-29	
Eapp : 	                     5.853	                     5.853	                     5.853	

Elapsed time: 00:00:05.056. Try numeric 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
1.59e-34	1.59e-34	1.59e-34	1.59e-34	1.59e-34	
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: 00:00:00.057. 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-13	9.28e-13	9.28e-13	9.28e-13	9.28e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
3.64e-15	3.64e-15	3.64e-15	3.64e-15	3.64e-15	
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
2.22e-20	2.22e-20	2.22e-20	2.22e-20	2.22e-20	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.59e-34	 1.59e-34	 1.59e-34		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   9.28e-13	 9.28e-13	 9.28e-13		(3):N#+H#<->NH#+#   
   3.64e-15	 3.64e-15	 3.64e-15		(4):NH#+H#<->NH2#+# 
   2.22e-20	 2.22e-20	 2.22e-20		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

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
-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_N)
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
-5.16e-20	-5.16e-20	-5.16e-20	-5.16e-20	-5.16e-20	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.24e-19	-3.24e-19	-3.24e-19	-3.24e-19	-3.24e-19	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.37e-12	-2.37e-12	-2.37e-12	-2.37e-12	-2.37e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.34e-03	-5.34e-03	-5.34e-03		Q_H  
  -5.16e-20	-5.16e-20	-5.16e-20		Q_N  
  -3.24e-19	-3.24e-19	-3.24e-19		Q_NH 
  -2.37e-12	-2.37e-12	-2.37e-12		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		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
-1.08e-02	-1.08e-02	-1.08e-02	-1.08e-02	-1.08e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.046. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.08e-02	-1.08e-02	-1.08e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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    :   328/  401; Percent :  81.79%; Used Time :      00:08:58; Left Time :      00:02:02

D:\CATKINAS\Examples/result_curve/par1/data381.mat

Run the sample 382 now @ E1/eV: 1.81 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.526    0.663   -0.137    1.603    0.663    0.940    1.38e+01   1.52e+08   9.09e-08    TST     TST
(2):N2+2#<->2N#         4.364    0.744    3.620    5.868    0.744    5.124    1.60e-31   3.79e+07   4.24e-39    TST     TST
(3):N#+H#<->NH#+#       1.333    1.784   -0.452    1.333    1.784   -0.452    1.47e+03   6.12e-01   2.40e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.116    2.381   -1.265    1.116    2.381   -1.265    6.13e+04   2.08e-05   2.95e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.336    1.704   -0.368    1.336    3.280   -1.944    1.39e+03   3.83e-12   3.64e+14    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.143. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.472
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
Q_H      =   2.6041557483e-03
Q_N      =   2.1724420114e-20
Q_NH     =   1.3639966855e-19
Q_NH2    =   1.0491637867e-12
Q_v      =   9.9739584425e-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    :    1.0307177624764433e+03     1.0307177624764433e+03     1.1916523338806327e-29     1.0000000000000000e+00    (1):H2+2#<->2H#         1.603    0.940    5.868   1.38e+01   1.52e+08   9.09e-08 
2    :    3.9900507400573048e-30     1.7876293788528700e-32     3.9721744462687757e-30     4.4802171584093593e-03    (2):N2+2#<->2N#         5.868    5.124    5.868   1.60e-31   3.79e+07   4.24e-39 
3    :    8.3211712661986947e-20     8.3211712654042594e-20     7.9443488925375515e-30     9.9999999990452848e-01    (3):N#+H#<->NH#+#       1.333   -0.452    5.868   1.47e+03   6.12e-01   2.40e+03 
4    :    2.1784767807373678e-17     2.1784767807365734e-17     7.9443488925375515e-30     9.9999999999963529e-01    (4):NH#+H#<->NH2#+#     1.116   -1.265    5.868   6.13e+04   2.08e-05   2.95e+09 
5    :    3.8058641905273277e-12     3.8058641905273277e-12     7.9443488925375515e-30     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.336   -1.944    5.868   1.39e+03   3.83e-12   3.64e+14 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.1916523338806327e-29	   -3.9721744462687757e-30	    7.9443488925375515e-30	
Eapp : 	                     5.868	                     5.868	                     5.868	

Elapsed time: 00:00:04.943. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.26e-34	1.26e-34	1.26e-34	1.26e-34	1.26e-34	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.053. 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-13	8.59e-13	8.59e-13	8.59e-13	8.59e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
3.28e-15	3.28e-15	3.28e-15	3.28e-15	3.28e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.88e-20	1.88e-20	1.88e-20	1.88e-20	1.88e-20	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.26e-34	 1.26e-34	 1.26e-34		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   8.59e-13	 8.59e-13	 8.59e-13		(3):N#+H#<->NH#+#   
   3.28e-15	 3.28e-15	 3.28e-15		(4):NH#+H#<->NH2#+# 
   1.88e-20	 1.88e-20	 1.88e-20		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.21e-03	-5.21e-03	-5.21e-03	-5.21e-03	-5.21e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.34e-20	-4.34e-20	-4.34e-20	-4.34e-20	-4.34e-20	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.73e-19	-2.73e-19	-2.73e-19	-2.73e-19	-2.73e-19	
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
-2.10e-12	-2.10e-12	-2.10e-12	-2.10e-12	-2.10e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+00	-1.99e+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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.21e-03	-5.21e-03	-5.21e-03		Q_H  
  -4.34e-20	-4.34e-20	-4.34e-20		Q_N  
  -2.73e-19	-2.73e-19	-2.73e-19		Q_NH 
  -2.10e-12	-2.10e-12	-2.10e-12		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.09e-02	-1.09e-02	-1.09e-02	-1.09e-02	-1.09e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.09e-02	-1.09e-02	-1.09e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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    :    99/  401; Percent :  24.68%; Used Time :      00:03:06; Left Time :      00:09:40

D:\CATKINAS\Examples/result_curve/par1/data382.mat

Run the sample 383 now @ E1/eV: 1.82 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.528    0.662   -0.134    1.605    0.662    0.943    1.34e+01   1.56e+08   8.63e-08    TST     TST
(2):N2+2#<->2N#         4.379    0.739    3.640    5.883    0.739    5.144    1.23e-31   4.09e+07   3.00e-39    TST     TST
(3):N#+H#<->NH#+#       1.332    1.785   -0.453    1.332    1.785   -0.453    1.48e+03   6.00e-01   2.47e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.114    2.383   -1.269    1.114    2.383   -1.269    6.34e+04   1.99e-05   3.18e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.333    1.710   -0.377    1.333    3.286   -1.953    1.46e+03   3.46e-12   4.22e+14    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.196. Time's up, return with the residue |dy/dt| ~= 10^-0201, |dlog(y)/dt| ~= 10^16782. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.518
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
Q_H      =   2.5378330924e-03
Q_N      =   1.8284870715e-20
Q_NH     =   1.1480399900e-19
Q_NH2    =   9.2993489844e-13
Q_v      =   9.9746216691e-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    :    1.0024578415155527e+03     1.0024578415155527e+03     9.1072330072571740e-30     1.0000000000000000e+00    (1):H2+2#<->2H#         1.605    0.943    5.884   1.34e+01   1.56e+08   8.63e-08 
2    :    3.0494063383522437e-30     1.3662002599852650e-32     3.0357443357523911e-30     4.4802171583453046e-03    (2):N2+2#<->2N#         5.883    5.144    5.884   1.23e-31   4.09e+07   3.00e-39 
3    :    6.8713929534710687e-20     6.8713929528639193e-20     6.0714886715047822e-30     9.9999999991164112e-01    (3):N#+H#<->NH#+#       1.332   -0.453    5.884   1.48e+03   6.00e-01   2.47e+03 
4    :    1.8474939275636830e-17     1.8474939275630756e-17     6.0714886715047822e-30     9.9999999999967137e-01    (4):NH#+H#<->NH2#+#     1.114   -1.269    5.884   6.34e+04   1.99e-05   3.18e+09 
5    :    3.4402569929643277e-12     3.4402569929643277e-12     6.0714886715047822e-30     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.333   -1.953    5.884   1.46e+03   3.46e-12   4.22e+14 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.1072330072571740e-30	   -3.0357443357523911e-30	    6.0714886715047822e-30	
Eapp : 	                     5.884	                     5.884	                     5.884	

Elapsed time: 00:00:04.948. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
9.96e-35	9.96e-35	9.96e-35	9.96e-35	9.96e-35	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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
7.95e-13	7.95e-13	7.95e-13	7.95e-13	7.95e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.96e-15	2.96e-15	2.96e-15	2.96e-15	2.96e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.59e-20	1.59e-20	1.59e-20	1.59e-20	1.59e-20	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.96e-35	 9.96e-35	 9.96e-35		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   7.95e-13	 7.95e-13	 7.95e-13		(3):N#+H#<->NH#+#   
   2.96e-15	 2.96e-15	 2.96e-15		(4):NH#+H#<->NH2#+# 
   1.59e-20	 1.59e-20	 1.59e-20		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-5.08e-03	-5.08e-03	-5.08e-03	-5.08e-03	-5.08e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.66e-20	-3.66e-20	-3.66e-20	-3.66e-20	-3.66e-20	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.30e-19	-2.30e-19	-2.30e-19	-2.30e-19	-2.30e-19	
Calculate the degree of rate control of intermediate of species (Q_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
-1.86e-12	-1.86e-12	-1.86e-12	-1.86e-12	-1.86e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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	
  -0.01	  -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
  -1.99	  -1.99	  -1.99	  -1.99	  -1.99		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -5.08e-03	-5.08e-03	-5.08e-03		Q_H  
  -3.66e-20	-3.66e-20	-3.66e-20		Q_N  
  -2.30e-19	-2.30e-19	-2.30e-19		Q_NH 
  -1.86e-12	-1.86e-12	-1.86e-12		Q_NH2
  -1.99e+00	-1.99e+00	-1.99e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -1.99	  -1.99	  -1.99		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.10e-02	-1.10e-02	-1.10e-02	-1.10e-02	-1.10e-02	
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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.10e-02	-1.10e-02	-1.10e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.050. 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    :   302/  401; Percent :  75.31%; Used Time :      00:08:17; Left Time :      00:02:46

D:\CATKINAS\Examples/result_curve/par1/data383.mat

Run the sample 384 now @ E1/eV: 1.83 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.529    0.660   -0.131    1.607    0.660    0.946    1.31e+01   1.59e+08   8.20e-08    TST     TST
(2):N2+2#<->2N#         4.395    0.735    3.660    5.899    0.735    5.164    9.37e-32   4.41e+07   2.13e-39    TST     TST
(3):N#+H#<->NH#+#       1.332    1.786   -0.455    1.332    1.786   -0.455    1.49e+03   5.89e-01   2.53e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.112    2.386   -1.274    1.112    2.386   -1.274    6.56e+04   1.91e-05   3.44e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.330    1.716   -0.386    1.330    3.292   -1.961    1.53e+03   3.13e-12   4.88e+14    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.184. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.495
Elapsed time: 00:00:00.079. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
Q_H      =   2.4731953538e-03
Q_N      =   1.5389866754e-20
Q_NH     =   9.6627330596e-20
Q_NH2    =   8.2425400281e-13
Q_v      =   9.9752680465e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.7496944062368311e+02     9.7496944062368311e+02     6.9602022137541523e-30     1.0000000000000000e+00    (1):H2+2#<->2H#         1.607    0.946    5.900   1.31e+01   1.59e+08   8.20e-08 
2    :    2.3305085891533752e-30     1.0441184568657919e-32     2.3200674045847173e-30     4.4802171582860291e-03    (2):N2+2#<->2N#         5.899    5.164    5.900   9.37e-32   4.41e+07   2.13e-39 
3    :    5.6741869249816243e-20     5.6741869245176112e-20     4.6401348091694346e-30     9.9999999991822375e-01    (3):N#+H#<->NH#+#       1.332   -0.455    5.900   1.49e+03   5.89e-01   2.53e+03 
4    :    1.5667930371634937e-17     1.5667930371630296e-17     4.6401348091694346e-30     9.9999999999970379e-01    (4):NH#+H#<->NH2#+#     1.112   -1.274    5.900   6.56e+04   1.91e-05   3.44e+09 
5    :    3.1097610157576998e-12     3.1097610157576998e-12     4.6401348091694346e-30     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.330   -1.961    5.900   1.53e+03   3.13e-12   4.88e+14 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.9602022137541523e-30	   -2.3200674045847173e-30	    4.6401348091694346e-30	
Eapp : 	                     5.900	                     5.900	                     5.900	

Elapsed time: 00:00:04.882. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
7.87e-35	7.87e-35	7.87e-35	7.87e-35	7.87e-35	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.051. 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-13	7.36e-13	7.36e-13	7.36e-13	7.36e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.67e-15	2.67e-15	2.67e-15	2.67e-15	2.67e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.34e-20	1.34e-20	1.34e-20	1.34e-20	1.34e-20	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.87e-35	 7.87e-35	 7.87e-35		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   7.36e-13	 7.36e-13	 7.36e-13		(3):N#+H#<->NH#+#   
   2.67e-15	 2.67e-15	 2.67e-15		(4):NH#+H#<->NH2#+# 
   1.34e-20	 1.34e-20	 1.34e-20		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.95e-03	-4.95e-03	-4.95e-03	-4.95e-03	-4.95e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-20	-3.08e-20	-3.08e-20	-3.08e-20	-3.08e-20	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.93e-19	-1.93e-19	-1.93e-19	-1.93e-19	-1.93e-19	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.65e-12	-1.65e-12	-1.65e-12	-1.65e-12	-1.65e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.95e-03	-4.95e-03	-4.95e-03		Q_H  
  -3.08e-20	-3.08e-20	-3.08e-20		Q_N  
  -1.93e-19	-1.93e-19	-1.93e-19		Q_NH 
  -1.65e-12	-1.65e-12	-1.65e-12		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.10e-02	-1.10e-02	-1.10e-02	-1.10e-02	-1.10e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.10e-02	-1.10e-02	-1.10e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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    :    29/  401; Percent :   7.23%; Used Time :      00:01:21; Left Time :      00:17:41

D:\CATKINAS\Examples/result_curve/par1/data384.mat

Run the sample 385 now @ E1/eV: 1.84 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.531    0.659   -0.128    1.608    0.659    0.949    1.27e+01   1.63e+08   7.78e-08    TST     TST
(2):N2+2#<->2N#         4.410    0.730    3.680    5.915    0.730    5.184    7.16e-32   4.76e+07   1.51e-39    TST     TST
(3):N#+H#<->NH#+#       1.331    1.787   -0.456    1.331    1.787   -0.456    1.50e+03   5.78e-01   2.60e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.110    2.388   -1.278    1.110    2.388   -1.278    6.78e+04   1.82e-05   3.72e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.328    1.722   -0.394    1.328    3.298   -1.970    1.60e+03   2.82e-12   5.65e+14    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.196. Time's up, return with the residue |dy/dt| ~= 10^-0205, |dlog(y)/dt| ~= 10^17643. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.515
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
Q_H      =   2.4101999383e-03
Q_N      =   1.2953201119e-20
Q_NH     =   8.1328400484e-20
Q_NH2    =   7.3058182993e-13
Q_v      =   9.9758980006e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    9.4823166919804646e+02     9.4823166919804646e+02     5.3193165151395487e-30     1.0000000000000000e+00    (1):H2+2#<->2H#         1.608    0.949    5.915   1.27e+01   1.63e+08   7.78e-08 
2    :    1.7810851533106493e-30     7.9796482641331787e-33     1.7731055050465162e-30     4.4802171582311772e-03    (2):N2+2#<->2N#         5.915    5.184    5.915   7.16e-32   4.76e+07   1.51e-39 
3    :    4.6855551994013931e-20     4.6855551990467722e-20     3.5462110100930325e-30     9.9999999992431610e-01    (3):N#+H#<->NH#+#       1.331   -0.456    5.915   1.50e+03   5.78e-01   2.60e+03 
4    :    1.3287363391681456e-17     1.3287363391677909e-17     3.5462110100930325e-30     9.9999999999973310e-01    (4):NH#+H#<->NH2#+#     1.110   -1.278    5.915   6.78e+04   1.82e-05   3.72e+09 
5    :    2.8110055942001569e-12     2.8110055942001569e-12     3.5462110100930325e-30     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.328   -1.970    5.915   1.60e+03   2.82e-12   5.65e+14 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -5.3193165151395487e-30	   -1.7731055050465162e-30	    3.5462110100930325e-30	
Eapp : 	                     5.915	                     5.915	                     5.915	

Elapsed time: 00:00:05.036. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
6.22e-35	6.22e-35	6.22e-35	6.22e-35	6.22e-35	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.049. 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-13	6.81e-13	6.81e-13	6.81e-13	6.81e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.40e-15	2.40e-15	2.40e-15	2.40e-15	2.40e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.14e-20	1.14e-20	1.14e-20	1.14e-20	1.14e-20	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   6.22e-35	 6.22e-35	 6.22e-35		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.81e-13	 6.81e-13	 6.81e-13		(3):N#+H#<->NH#+#   
   2.40e-15	 2.40e-15	 2.40e-15		(4):NH#+H#<->NH2#+# 
   1.14e-20	 1.14e-20	 1.14e-20		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.82e-03	-4.82e-03	-4.82e-03	-4.82e-03	-4.82e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.59e-20	-2.59e-20	-2.59e-20	-2.59e-20	-2.59e-20	
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
-1.63e-19	-1.63e-19	-1.63e-19	-1.63e-19	-1.63e-19	
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
-1.46e-12	-1.46e-12	-1.46e-12	-1.46e-12	-1.46e-12	
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
-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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.82e-03	-4.82e-03	-4.82e-03		Q_H  
  -2.59e-20	-2.59e-20	-2.59e-20		Q_N  
  -1.63e-19	-1.63e-19	-1.63e-19		Q_NH 
  -1.46e-12	-1.46e-12	-1.46e-12		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.11e-02	-1.11e-02	-1.11e-02	-1.11e-02	-1.11e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.055. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.11e-02	-1.11e-02	-1.11e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.56e+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    :    33/  401; Percent :   8.22%; Used Time :      00:01:24; Left Time :      00:16:05

D:\CATKINAS\Examples/result_curve/par1/data385.mat

Run the sample 386 now @ E1/eV: 1.85 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.532    0.657   -0.125    1.610    0.657    0.952    1.24e+01   1.67e+08   7.39e-08    TST     TST
(2):N2+2#<->2N#         4.426    0.726    3.700    5.930    0.726    5.204    5.47e-32   5.13e+07   1.07e-39    TST     TST
(3):N#+H#<->NH#+#       1.331    1.789   -0.458    1.331    1.789   -0.458    1.51e+03   5.67e-01   2.67e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.109    2.391   -1.283    1.109    2.391   -1.283    7.01e+04   1.74e-05   4.02e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.325    1.728   -0.403    1.325    3.304   -1.978    1.67e+03   2.55e-12   6.54e+14    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.239. Time's up, return with the residue |dy/dt| ~= 10^-0199, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.560
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
Q_H      =   2.3488053175e-03
Q_N      =   1.0902313322e-20
Q_NH     =   6.8451627971e-20
Q_NH2    =   6.4755396982e-13
Q_v      =   9.9765119468e-01
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    :    9.2222419326887348e+02     9.2222419326887348e+02     4.0652607914487508e-30     1.0000000000000000e+00    (1):H2+2#<->2H#         1.610    0.952    5.931   1.24e+01   1.67e+08   7.39e-08 
2    :    1.3611853363824412e-30     6.0984058995241972e-33     1.3550869304829168e-30     4.4802171581804183e-03    (2):N2+2#<->2N#         5.930    5.204    5.931   5.47e-32   5.13e+07   1.07e-39 
3    :    3.8691634920445119e-20     3.8691634917734944e-20     2.7101738609658337e-30     9.9999999992995448e-01    (3):N#+H#<->NH#+#       1.331   -0.458    5.931   1.51e+03   5.67e-01   2.67e+03 
4    :    1.1268460717135186e-17     1.1268460717132476e-17     2.7101738609658337e-30     9.9999999999975953e-01    (4):NH#+H#<->NH2#+#     1.109   -1.283    5.931   7.01e+04   1.74e-05   4.02e+09 
5    :    2.5409434969115926e-12     2.5409434969115926e-12     2.7101738609658337e-30     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.325   -1.978    5.931   1.67e+03   2.55e-12   6.54e+14 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.0652607914487508e-30	   -1.3550869304829168e-30	    2.7101738609658337e-30	
Eapp : 	                     5.931	                     5.931	                     5.931	

Elapsed time: 00:00:05.057. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
4.92e-35	4.92e-35	4.92e-35	4.92e-35	4.92e-35	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.053. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
6.30e-13	6.30e-13	6.30e-13	6.30e-13	6.30e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
2.16e-15	2.16e-15	2.16e-15	2.16e-15	2.16e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
9.60e-21	9.60e-21	9.60e-21	9.60e-21	9.60e-21	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.92e-35	 4.92e-35	 4.92e-35		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   6.30e-13	 6.30e-13	 6.30e-13		(3):N#+H#<->NH#+#   
   2.16e-15	 2.16e-15	 2.16e-15		(4):NH#+H#<->NH2#+# 
   9.60e-21	 9.60e-21	 9.60e-21		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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-03	-4.70e-03	-4.70e-03	-4.70e-03	-4.70e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.18e-20	-2.18e-20	-2.18e-20	-2.18e-20	-2.18e-20	
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
-1.37e-19	-1.37e-19	-1.37e-19	-1.37e-19	-1.37e-19	
Calculate the degree of rate control of intermediate of species (Q_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
-1.30e-12	-1.30e-12	-1.30e-12	-1.30e-12	-1.30e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.70e-03	-4.70e-03	-4.70e-03		Q_H  
  -2.18e-20	-2.18e-20	-2.18e-20		Q_N  
  -1.37e-19	-1.37e-19	-1.37e-19		Q_NH 
  -1.30e-12	-1.30e-12	-1.30e-12		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.12e-02	-1.12e-02	-1.12e-02	-1.12e-02	-1.12e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.12e-02	-1.12e-02	-1.12e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.073. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.56e+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    :    40/  401; Percent :   9.97%; Used Time :      00:01:36; Left Time :      00:14:47

D:\CATKINAS\Examples/result_curve/par1/data386.mat

Run the sample 387 now @ E1/eV: 1.86 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.534    0.656   -0.122    1.611    0.656    0.955    1.20e+01   1.71e+08   7.02e-08    TST     TST
(2):N2+2#<->2N#         4.442    0.722    3.720    5.946    0.722    5.224    4.18e-32   5.54e+07   7.55e-40    TST     TST
(3):N#+H#<->NH#+#       1.331    1.790   -0.459    1.331    1.790   -0.459    1.52e+03   5.56e-01   2.74e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.107    2.394   -1.287    1.107    2.394   -1.287    7.25e+04   1.67e-05   4.34e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.323    1.734   -0.411    1.323    3.310   -1.987    1.75e+03   2.31e-12   7.58e+14    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.087. Time's up, return with the residue |dy/dt| ~= 10^-0198, |dlog(y)/dt| ~= 10^16289. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.395
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
Q_H      =   2.2889710034e-03
Q_N      =   9.1761293858e-21
Q_NH     =   5.7613551951e-20
Q_NH2    =   5.7396101201e-13
Q_v      =   9.9771102900e-01
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    :    8.9692722114163234e+02     8.9692722114163234e+02     3.1068452948332964e-30     1.0000000000000000e+00    (1):H2+2#<->2H#         1.611    0.955    5.946   1.20e+01   1.71e+08   7.02e-08 
2    :    1.0402757595850486e-30     4.6606613072832388e-33     1.0356150982777654e-30     4.4802171581334463e-03    (2):N2+2#<->2N#         5.946    5.224    5.946   4.18e-32   5.54e+07   7.55e-40 
3    :    3.1950064728131700e-20     3.1950064726060464e-20     2.0712301965555307e-30     9.9999999993517286e-01    (3):N#+H#<->NH#+#       1.331   -0.459    5.946   1.52e+03   5.56e-01   2.74e+03 
4    :    9.5562832949499660e-18     9.5562832949478952e-18     2.0712301965555307e-30     9.9999999999978328e-01    (4):NH#+H#<->NH2#+#     1.107   -1.287    5.946   7.25e+04   1.67e-05   4.34e+09 
5    :    2.2968199084459469e-12     2.2968199084459469e-12     2.0712301965555307e-30     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.323   -1.987    5.946   1.75e+03   2.31e-12   7.58e+14 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.1068452948332964e-30	   -1.0356150982777654e-30	    2.0712301965555307e-30	
Eapp : 	                     5.946	                     5.946	                     5.946	

Elapsed time: 00:00:04.877. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
3.88e-35	3.88e-35	3.88e-35	3.88e-35	3.88e-35	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.055. 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-13	5.83e-13	5.83e-13	5.83e-13	5.83e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-15	1.95e-15	1.95e-15	1.95e-15	1.95e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
8.12e-21	8.12e-21	8.12e-21	8.12e-21	8.12e-21	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.88e-35	 3.88e-35	 3.88e-35		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.83e-13	 5.83e-13	 5.83e-13		(3):N#+H#<->NH#+#   
   1.95e-15	 1.95e-15	 1.95e-15		(4):NH#+H#<->NH2#+# 
   8.12e-21	 8.12e-21	 8.12e-21		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.58e-03	-4.58e-03	-4.58e-03	-4.58e-03	-4.58e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.84e-20	-1.84e-20	-1.84e-20	-1.84e-20	-1.84e-20	
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
-1.15e-19	-1.15e-19	-1.15e-19	-1.15e-19	-1.15e-19	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.15e-12	-1.15e-12	-1.15e-12	-1.15e-12	-1.15e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.58e-03	-4.58e-03	-4.58e-03		Q_H  
  -1.84e-20	-1.84e-20	-1.84e-20		Q_N  
  -1.15e-19	-1.15e-19	-1.15e-19		Q_NH 
  -1.15e-12	-1.15e-12	-1.15e-12		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.12e-02	-1.12e-02	-1.12e-02	-1.12e-02	-1.12e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.12e-02	-1.12e-02	-1.12e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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    :   361/  401; Percent :  90.02%; Used Time :      00:09:47; Left Time :      00:01:06

D:\CATKINAS\Examples/result_curve/par1/data387.mat

Run the sample 388 now @ E1/eV: 1.87 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.536    0.655   -0.119    1.613    0.655    0.958    1.17e+01   1.75e+08   6.66e-08    TST     TST
(2):N2+2#<->2N#         4.457    0.717    3.740    5.961    0.717    5.244    3.19e-32   5.97e+07   5.35e-40    TST     TST
(3):N#+H#<->NH#+#       1.330    1.791   -0.461    1.330    1.791   -0.461    1.53e+03   5.45e-01   2.81e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.105    2.396   -1.292    1.105    2.396   -1.292    7.49e+04   1.60e-05   4.69e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.320    1.739   -0.419    1.320    3.315   -1.995    1.83e+03   2.09e-12   8.77e+14    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.209. Time's up, return with the residue |dy/dt| ~= 10^-0202, |dlog(y)/dt| ~= 10^17131. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.539
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
Q_H      =   2.2306575220e-03
Q_N      =   7.7232436252e-21
Q_NH     =   4.8491414966e-20
Q_NH2    =   5.0873094035e-13
Q_v      =   9.9776934248e-01
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    :    8.7232148938448881e+02     8.7232148938448881e+02     2.3743761314621020e-30     1.0000000000000000e+00    (1):H2+2#<->2H#         1.613    0.958    5.962   1.17e+01   1.75e+08   6.66e-08 
2    :    7.9502057530990537e-31     3.5618648225380041e-33     7.9145871048736729e-31     4.4802171580899794e-03    (2):N2+2#<->2N#         5.961    5.244    5.962   3.19e-32   5.97e+07   5.35e-40 
3    :    2.6383054606022370e-20     2.6383054604439451e-20     1.5829174209747346e-30     9.9999999994000255e-01    (3):N#+H#<->NH#+#       1.330   -0.461    5.962   1.53e+03   5.45e-01   2.81e+03 
4    :    8.1042365639648022e-18     8.1042365639632183e-18     1.5829174209747346e-30     9.9999999999980471e-01    (4):NH#+H#<->NH2#+#     1.105   -1.292    5.962   7.49e+04   1.60e-05   4.69e+09 
5    :    2.0761443843655378e-12     2.0761443843655378e-12     1.5829174209747346e-30     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.320   -1.995    5.962   1.83e+03   2.09e-12   8.77e+14 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.3743761314621020e-30	   -7.9145871048736729e-31	    1.5829174209747346e-30	
Eapp : 	                     5.962	                     5.962	                     5.962	

Elapsed time: 00:00:05.113. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
3.07e-35	3.07e-35	3.07e-35	3.07e-35	3.07e-35	
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: 00:00:00.052. 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-13	5.40e-13	5.40e-13	5.40e-13	5.40e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-15	1.76e-15	1.76e-15	1.76e-15	1.76e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
6.86e-21	6.86e-21	6.86e-21	6.86e-21	6.86e-21	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.07e-35	 3.07e-35	 3.07e-35		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.40e-13	 5.40e-13	 5.40e-13		(3):N#+H#<->NH#+#   
   1.76e-15	 1.76e-15	 1.76e-15		(4):NH#+H#<->NH2#+# 
   6.86e-21	 6.86e-21	 6.86e-21		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-4.46e-03	-4.46e-03	-4.46e-03	-4.46e-03	-4.46e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.54e-20	-1.54e-20	-1.54e-20	-1.54e-20	-1.54e-20	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-9.70e-20	-9.70e-20	-9.70e-20	-9.70e-20	-9.70e-20	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-1.02e-12	-1.02e-12	-1.02e-12	-1.02e-12	-1.02e-12	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.00e+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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.46e-03	-4.46e-03	-4.46e-03		Q_H  
  -1.54e-20	-1.54e-20	-1.54e-20		Q_N  
  -9.70e-20	-9.70e-20	-9.70e-20		Q_NH 
  -1.02e-12	-1.02e-12	-1.02e-12		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.13e-02	-1.13e-02	-1.13e-02	-1.13e-02	-1.13e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.13e-02	-1.13e-02	-1.13e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.56e+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    :   240/  401; Percent :  59.85%; Used Time :      00:06:39; Left Time :      00:04:33

D:\CATKINAS\Examples/result_curve/par1/data388.mat

Run the sample 389 now @ E1/eV: 1.88 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.537    0.653   -0.116    1.615    0.653    0.961    1.14e+01   1.80e+08   6.33e-08    TST     TST
(2):N2+2#<->2N#         4.473    0.713    3.760    5.977    0.713    5.264    2.44e-32   6.44e+07   3.79e-40    TST     TST
(3):N#+H#<->NH#+#       1.330    1.792   -0.462    1.330    1.792   -0.462    1.54e+03   5.35e-01   2.88e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.103    2.399   -1.296    1.103    2.399   -1.296    7.75e+04   1.53e-05   5.07e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.317    1.745   -0.428    1.317    3.321   -2.004    1.91e+03   1.88e-12   1.02e+15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.051. Time's up, return with the residue |dy/dt| ~= 10^-0263, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.271
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
Q_H      =   2.1738263894e-03
Q_N      =   6.5003882105e-21
Q_NH     =   4.0813554182e-20
Q_NH2    =   4.5091352704e-13
Q_v      =   9.9782617361e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.4838824915407065e+02     8.4838824915407065e+02     1.8145883331180836e-30     1.0000000000000000e+00    (1):H2+2#<->2H#         1.615    0.961    5.978   1.14e+01   1.80e+08   6.33e-08 
2    :    6.0758488995497597e-31     2.7221122489480555e-33     6.0486277770602791e-31     4.4802171580497546e-03    (2):N2+2#<->2N#         5.977    5.264    5.978   2.44e-32   6.44e+07   3.79e-40 
3    :    2.1785980823437377e-20     2.1785980822227649e-20     1.2097255554120558e-30     9.9999999994447231e-01    (3):N#+H#<->NH#+#       1.330   -0.462    5.978   1.54e+03   5.35e-01   2.88e+03 
4    :    6.8728032298548734e-18     6.8728032298536639e-18     1.2097255554120558e-30     9.9999999999982403e-01    (4):NH#+H#<->NH2#+#     1.103   -1.296    5.978   7.75e+04   1.53e-05   5.07e+09 
5    :    1.8766654941759091e-12     1.8766654941759091e-12     1.2097255554120558e-30     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.317   -2.004    5.978   1.91e+03   1.88e-12   1.02e+15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.8145883331180836e-30	   -6.0486277770602791e-31	    1.2097255554120558e-30	
Eapp : 	                     5.978	                     5.978	                     5.978	

Elapsed time: 00:00:04.309. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
Elapsed time: 00:00:00.039. 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-35	2.42e-35	2.42e-35	2.42e-35	2.42e-35	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.037. 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-13	5.00e-13	5.00e-13	5.00e-13	5.00e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.035. 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-15	1.58e-15	1.58e-15	1.58e-15	1.58e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.029. 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-21	5.80e-21	5.80e-21	5.80e-21	5.80e-21	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.42e-35	 2.42e-35	 2.42e-35		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   5.00e-13	 5.00e-13	 5.00e-13		(3):N#+H#<->NH#+#   
   1.58e-15	 1.58e-15	 1.58e-15		(4):NH#+H#<->NH2#+# 
   5.80e-21	 5.80e-21	 5.80e-21		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.030. 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_N)
Elapsed time: 00:00:00.039. 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-20	-1.30e-20	-1.30e-20	-1.30e-20	-1.30e-20	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.040. 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-20	-8.16e-20	-8.16e-20	-8.16e-20	-8.16e-20	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.037. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
-9.02e-13	-9.02e-13	-9.02e-13	-9.02e-13	-9.02e-13	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.037. 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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.35e-03	-4.35e-03	-4.35e-03		Q_H  
  -1.30e-20	-1.30e-20	-1.30e-20		Q_N  
  -8.16e-20	-8.16e-20	-8.16e-20		Q_NH 
  -9.02e-13	-9.02e-13	-9.02e-13		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.033. 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 pressure of species (P_N2)
Elapsed time: 00:00:00.034. 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: 00:00:00.032. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.13e-02	-1.13e-02	-1.13e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.028. 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    :   400/  401; Percent :  99.75%; Used Time :      00:10:49; Left Time :      00:00:01

D:\CATKINAS\Examples/result_curve/par1/data389.mat

Run the sample 390 now @ E1/eV: 1.89 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.539    0.652   -0.113    1.616    0.652    0.964    1.10e+01   1.84e+08   6.01e-08    TST     TST
(2):N2+2#<->2N#         4.488    0.708    3.780    5.993    0.708    5.284    1.87e-32   6.95e+07   2.68e-40    TST     TST
(3):N#+H#<->NH#+#       1.329    1.793   -0.464    1.329    1.793   -0.464    1.55e+03   5.25e-01   2.96e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.101    2.401   -1.301    1.101    2.401   -1.301    8.01e+04   1.46e-05   5.48e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.315    1.751   -0.437    1.315    3.327   -2.012    2.00e+03   1.70e-12   1.18e+15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.156. Time's up, return with the residue |dy/dt| ~= 10^-0202, |dlog(y)/dt| ~= 10^17040. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.561
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
Q_H      =   2.1184400864e-03
Q_N      =   5.4711449775e-21
Q_NH     =   3.4351313298e-20
Q_NH2    =   3.9966649891e-13
Q_v      =   9.9788155991e-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    :    8.2510925285265364e+02     8.2510925285265364e+02     1.3867732321959248e-30     1.0000000000000000e+00    (1):H2+2#<->2H#         1.616    0.964    5.993   1.10e+01   1.84e+08   6.01e-08 
2    :    4.6433807949618562e-31     2.0803354308773976e-33     4.6225774406530820e-31     4.4802171580125318e-03    (2):N2+2#<->2N#         5.993    5.284    5.993   1.87e-32   6.95e+07   2.68e-40 
3    :    1.7989864707592868e-20     1.7989864706668353e-20     9.2451548813061640e-31     9.9999999994860911e-01    (3):N#+H#<->NH#+#       1.329   -0.464    5.993   1.55e+03   5.25e-01   2.96e+03 
4    :    5.8284684526761282e-18     5.8284684526752037e-18     9.2451548813061640e-31     9.9999999999984135e-01    (4):NH#+H#<->NH2#+#     1.101   -1.301    5.993   8.01e+04   1.46e-05   5.48e+09 
5    :    1.6963478947348182e-12     1.6963478947348182e-12     9.2451548813061640e-31     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.315   -2.012    5.993   2.00e+03   1.70e-12   1.18e+15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.3867732321959248e-30	   -4.6225774406530820e-31	    9.2451548813061640e-31	
Eapp : 	                     5.993	                     5.993	                     5.993	

Elapsed time: 00:00:05.107. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.91e-35	1.91e-35	1.91e-35	1.91e-35	1.91e-35	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.63e-13	4.63e-13	4.63e-13	4.63e-13	4.63e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
1.43e-15	1.43e-15	1.43e-15	1.43e-15	1.43e-15	
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
4.91e-21	4.91e-21	4.91e-21	4.91e-21	4.91e-21	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.91e-35	 1.91e-35	 1.91e-35		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.63e-13	 4.63e-13	 4.63e-13		(3):N#+H#<->NH#+#   
   1.43e-15	 1.43e-15	 1.43e-15		(4):NH#+H#<->NH2#+# 
   4.91e-21	 4.91e-21	 4.91e-21		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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-03	-4.24e-03	-4.24e-03	-4.24e-03	-4.24e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
Elapsed time: 00:00:00.052. 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-20	-1.09e-20	-1.09e-20	-1.09e-20	-1.09e-20	
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
-6.87e-20	-6.87e-20	-6.87e-20	-6.87e-20	-6.87e-20	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-7.99e-13	-7.99e-13	-7.99e-13	-7.99e-13	-7.99e-13	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.00e+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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.24e-03	-4.24e-03	-4.24e-03		Q_H  
  -1.09e-20	-1.09e-20	-1.09e-20		Q_N  
  -6.87e-20	-6.87e-20	-6.87e-20		Q_NH 
  -7.99e-13	-7.99e-13	-7.99e-13		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.14e-02	-1.14e-02	-1.14e-02	-1.14e-02	-1.14e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.14e-02	-1.14e-02	-1.14e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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    :    45/  401; Percent :  11.22%; Used Time :      00:01:43; Left Time :      00:13:59

D:\CATKINAS\Examples/result_curve/par1/data390.mat

Run the sample 391 now @ E1/eV: 1.9 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.541    0.651   -0.110    1.618    0.651    0.967    1.07e+01   1.88e+08   5.71e-08    TST     TST
(2):N2+2#<->2N#         4.504    0.704    3.800    6.008    0.704    5.304    1.43e-32   7.50e+07   1.90e-40    TST     TST
(3):N#+H#<->NH#+#       1.329    1.794   -0.465    1.329    1.794   -0.465    1.56e+03   5.15e-01   3.04e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.099    2.404   -1.305    1.099    2.404   -1.305    8.28e+04   1.40e-05   5.92e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.312    1.757   -0.445    1.312    3.333   -2.021    2.10e+03   1.54e-12   1.36e+15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.092. Time's up, return with the residue |dy/dt| ~= 10^-0194, |dlog(y)/dt| ~= 10^15701. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.433
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
Q_H      =   2.0644620357e-03
Q_N      =   4.6048611347e-21
Q_NH     =   2.8912234676e-20
Q_NH2    =   3.5424327476e-13
Q_v      =   9.9793553796e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    8.0246674110995798e+02     8.0246674110995798e+02     1.0598186502474429e-30     1.0000000000000000e+00    (1):H2+2#<->2H#         1.618    0.967    6.009   1.07e+01   1.88e+08   5.71e-08 
2    :    3.5486274557727684e-31     1.5898621614625276e-33     3.5327288341581429e-31     4.4802171579780854e-03    (2):N2+2#<->2N#         6.008    5.304    6.009   1.43e-32   7.50e+07   1.90e-40 
3    :    1.4855163943392665e-20     1.4855163942686120e-20     7.0654576683162857e-31     9.9999999995243771e-01    (3):N#+H#<->NH#+#       1.329   -0.465    6.009   1.56e+03   5.15e-01   3.04e+03 
4    :    4.9428082372036452e-18     4.9428082372029388e-18     7.0654576683162857e-31     9.9999999999985700e-01    (4):NH#+H#<->NH2#+#     1.099   -1.305    6.009   8.28e+04   1.40e-05   5.92e+09 
5    :    1.5333516013696730e-12     1.5333516013696730e-12     7.0654576683162857e-31     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.312   -2.021    6.009   2.10e+03   1.54e-12   1.36e+15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.0598186502474429e-30	   -3.5327288341581429e-31	    7.0654576683162857e-31	
Eapp : 	                     6.009	                     6.009	                     6.009	

Elapsed time: 00:00:04.941. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.51e-35	1.51e-35	1.51e-35	1.51e-35	1.51e-35	
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: 00:00:00.049. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
4.28e-13	4.28e-13	4.28e-13	4.28e-13	4.28e-13	
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
1.29e-15	1.29e-15	1.29e-15	1.29e-15	1.29e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
4.15e-21	4.15e-21	4.15e-21	4.15e-21	4.15e-21	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.51e-35	 1.51e-35	 1.51e-35		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   4.28e-13	 4.28e-13	 4.28e-13		(3):N#+H#<->NH#+#   
   1.29e-15	 1.29e-15	 1.29e-15		(4):NH#+H#<->NH2#+# 
   4.15e-21	 4.15e-21	 4.15e-21		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

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
-4.13e-03	-4.13e-03	-4.13e-03	-4.13e-03	-4.13e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-9.21e-21	-9.21e-21	-9.21e-21	-9.21e-21	-9.21e-21	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-5.78e-20	-5.78e-20	-5.78e-20	-5.78e-20	-5.78e-20	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-7.08e-13	-7.08e-13	-7.08e-13	-7.08e-13	-7.08e-13	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.00e+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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.13e-03	-4.13e-03	-4.13e-03		Q_H  
  -9.21e-21	-9.21e-21	-9.21e-21		Q_N  
  -5.78e-20	-5.78e-20	-5.78e-20		Q_NH 
  -7.08e-13	-7.08e-13	-7.08e-13		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.14e-02	-1.14e-02	-1.14e-02	-1.14e-02	-1.14e-02	
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
-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: 00:00:00.089. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.14e-02	-1.14e-02	-1.14e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.56e+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    :   383/  401; Percent :  95.51%; Used Time :      00:10:20; Left Time :      00:00:29

D:\CATKINAS\Examples/result_curve/par1/data391.mat

Run the sample 392 now @ E1/eV: 1.91 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.542    0.649   -0.107    1.620    0.649    0.970    1.04e+01   1.93e+08   5.42e-08    TST     TST
(2):N2+2#<->2N#         4.520    0.700    3.820    6.024    0.700    5.324    1.09e-32   8.09e+07   1.35e-40    TST     TST
(3):N#+H#<->NH#+#       1.329    1.795   -0.467    1.329    1.795   -0.467    1.57e+03   5.05e-01   3.11e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.097    2.406   -1.310    1.097    2.406   -1.310    8.56e+04   1.34e-05   6.40e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.309    1.763   -0.454    1.309    3.339   -2.029    2.19e+03   1.39e-12   1.58e+15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.115. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.455
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
Q_H      =   2.0118565777e-03
Q_N      =   3.8757366020e-21
Q_NH     =   2.4334329071e-20
Q_NH2    =   3.1398209531e-13
Q_v      =   9.9798814342e-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    :    7.8044343008281055e+02     7.8044343008281055e+02     8.0994675201256173e-31     1.0000000000000000e+00    (1):H2+2#<->2H#         1.620    0.970    6.025   1.04e+01   1.93e+08   5.42e-08 
2    :    2.7119727334809629e-31     1.2150226772423688e-33     2.6998225067085390e-31     4.4802171579462081e-03    (2):N2+2#<->2N#         6.024    5.324    6.025   1.09e-32   8.09e+07   1.35e-40 
3    :    1.2266645195193923e-20     1.2266645194653958e-20     5.3996450134170779e-31     9.9999999995598110e-01    (3):N#+H#<->NH#+#       1.329   -0.467    6.025   1.57e+03   5.05e-01   3.11e+03 
4    :    4.1917162495622515e-18     4.1917162495617115e-18     5.3996450134170779e-31     9.9999999999987121e-01    (4):NH#+H#<->NH2#+#     1.097   -1.310    6.025   8.56e+04   1.34e-05   6.40e+09 
5    :    1.3860132462064077e-12     1.3860132462064077e-12     5.3996450134170779e-31     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.309   -2.029    6.025   2.19e+03   1.39e-12   1.58e+15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -8.0994675201256173e-31	   -2.6998225067085390e-31	    5.3996450134170779e-31	
Eapp : 	                     6.025	                     6.025	                     6.025	

Elapsed time: 00:00:04.914. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
1.19e-35	1.19e-35	1.19e-35	1.19e-35	1.19e-35	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.049. 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-13	3.96e-13	3.96e-13	3.96e-13	3.96e-13	
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
1.16e-15	1.16e-15	1.16e-15	1.16e-15	1.16e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
3.51e-21	3.51e-21	3.51e-21	3.51e-21	3.51e-21	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.19e-35	 1.19e-35	 1.19e-35		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.96e-13	 3.96e-13	 3.96e-13		(3):N#+H#<->NH#+#   
   1.16e-15	 1.16e-15	 1.16e-15		(4):NH#+H#<->NH2#+# 
   3.51e-21	 3.51e-21	 3.51e-21		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
Elapsed time: 00:00:00.052. 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_N)
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
-7.75e-21	-7.75e-21	-7.75e-21	-7.75e-21	-7.75e-21	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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-20	-4.87e-20	-4.87e-20	-4.87e-20	-4.87e-20	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-6.28e-13	-6.28e-13	-6.28e-13	-6.28e-13	-6.28e-13	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -4.02e-03	-4.02e-03	-4.02e-03		Q_H  
  -7.75e-21	-7.75e-21	-7.75e-21		Q_N  
  -4.87e-20	-4.87e-20	-4.87e-20		Q_NH 
  -6.28e-13	-6.28e-13	-6.28e-13		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.15e-02	-1.15e-02	-1.15e-02	-1.15e-02	-1.15e-02	
Calculate the degree of rate control of pressure of species (P_N2)
Elapsed time: 00:00:00.052. 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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.15e-02	-1.15e-02	-1.15e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.56e+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    :   216/  401; Percent :  53.86%; Used Time :      00:06:04; Left Time :      00:05:18

D:\CATKINAS\Examples/result_curve/par1/data392.mat

Run the sample 393 now @ E1/eV: 1.92 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.544    0.648   -0.104    1.621    0.648    0.973    1.02e+01   1.97e+08   5.15e-08    TST     TST
(2):N2+2#<->2N#         4.535    0.695    3.840    6.039    0.695    5.344    8.32e-33   8.73e+07   9.54e-41    TST     TST
(3):N#+H#<->NH#+#       1.328    1.796   -0.468    1.328    1.796   -0.468    1.58e+03   4.96e-01   3.20e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.095    2.409   -1.314    1.095    2.409   -1.314    8.85e+04   1.28e-05   6.92e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.307    1.769   -0.462    1.307    3.345   -2.038    2.30e+03   1.26e-12   1.83e+15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.141. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.476
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
Q_H      =   1.9605889489e-03
Q_N      =   3.2620558126e-21
Q_NH     =   2.0481252403e-20
Q_NH2    =   2.7829638775e-13
Q_v      =   9.9803941105e-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    :    7.5902249906600593e+02     7.5902249906600593e+02     6.1898512409075144e-31     1.0000000000000000e+00    (1):H2+2#<->2H#         1.621    0.973    6.040   1.02e+01   1.97e+08   5.15e-08 
2    :    2.0725693075417917e-31     9.2855605726202881e-34     2.0632837469691715e-31     4.4802171579167091e-03    (2):N2+2#<->2N#         6.039    5.344    6.040   8.32e-33   8.73e+07   9.54e-41 
3    :    1.0129149747797744e-20     1.0129149747385087e-20     4.1265674939383429e-31     9.9999999995926048e-01    (3):N#+H#<->NH#+#       1.328   -0.468    6.040   1.58e+03   4.96e-01   3.20e+03 
4    :    3.5547480442563692e-18     3.5547480442559562e-18     4.1265674939383429e-31     9.9999999999988387e-01    (4):NH#+H#<->NH2#+#     1.095   -1.314    6.040   8.85e+04   1.28e-05   6.92e+09 
5    :    1.2528291333537813e-12     1.2528291333537813e-12     4.1265674939383429e-31     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.307   -2.038    6.040   2.30e+03   1.26e-12   1.83e+15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -6.1898512409075144e-31	   -2.0632837469691715e-31	    4.1265674939383429e-31	
Eapp : 	                     6.040	                     6.040	                     6.040	

Elapsed time: 00:00:05.023. Try numeric 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
9.41e-36	9.41e-36	9.41e-36	9.41e-36	9.41e-36	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.054. 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-13	3.67e-13	3.67e-13	3.67e-13	3.67e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
1.04e-15	1.04e-15	1.04e-15	1.04e-15	1.04e-15	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
Elapsed time: 00:00:00.052. 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-21	2.96e-21	2.96e-21	2.96e-21	2.96e-21	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   9.41e-36	 9.41e-36	 9.41e-36		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.67e-13	 3.67e-13	 3.67e-13		(3):N#+H#<->NH#+#   
   1.04e-15	 1.04e-15	 1.04e-15		(4):NH#+H#<->NH2#+# 
   2.96e-21	 2.96e-21	 2.96e-21		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.92e-03	-3.92e-03	-3.92e-03	-3.92e-03	-3.92e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-6.52e-21	-6.52e-21	-6.52e-21	-6.52e-21	-6.52e-21	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-4.10e-20	-4.10e-20	-4.10e-20	-4.10e-20	-4.10e-20	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-5.57e-13	-5.57e-13	-5.57e-13	-5.57e-13	-5.57e-13	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.00e+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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.92e-03	-3.92e-03	-3.92e-03		Q_H  
  -6.52e-21	-6.52e-21	-6.52e-21		Q_N  
  -4.10e-20	-4.10e-20	-4.10e-20		Q_NH 
  -5.57e-13	-5.57e-13	-5.57e-13		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.15e-02	-1.15e-02	-1.15e-02	-1.15e-02	-1.15e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.15e-02	-1.15e-02	-1.15e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		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
1.56e+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    :   159/  401; Percent :  39.65%; Used Time :      00:04:39; Left Time :      00:07:13

D:\CATKINAS\Examples/result_curve/par1/data393.mat

Run the sample 394 now @ E1/eV: 1.93 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.545    0.646   -0.101    1.623    0.646    0.976    9.88e+00   2.02e+08   4.89e-08    TST     TST
(2):N2+2#<->2N#         4.551    0.691    3.860    6.055    0.691    5.364    6.36e-33   9.41e+07   6.76e-41    TST     TST
(3):N#+H#<->NH#+#       1.328    1.797   -0.469    1.328    1.797   -0.469    1.59e+03   4.86e-01   3.28e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.093    2.412   -1.319    1.093    2.412   -1.319    9.15e+04   1.22e-05   7.47e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.304    1.775   -0.470    1.304    3.351   -2.046    2.40e+03   1.14e-12   2.11e+15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.157. Time's up, return with the residue |dy/dt| ~= 10^-0195, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.474
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
Q_H      =   1.9106252589e-03
Q_N      =   2.7455411158e-21
Q_NH     =   1.7238246004e-20
Q_NH2    =   2.4666622463e-13
Q_v      =   9.9808937474e-01
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
 No.                    Rforward                   Rreverse                       Rnet              Reversibility    Reactions                  Ea       G0     Eapp         kf         kr        Keq
1    :    7.3818757840777380e+02     7.3818757840777380e+02     4.7304539436931372e-31     1.0000000000000000e+00    (1):H2+2#<->2H#         1.623    0.976    6.056   9.88e+00   2.02e+08   4.89e-08 
2    :    1.5839142610801629e-31     7.0962798491170739e-34     1.5768179812310458e-31     4.4802171578894106e-03    (2):N2+2#<->2N#         6.055    5.364    6.056   6.36e-33   9.41e+07   6.76e-41 
3    :    8.3640966507298169e-21     8.3640966504144534e-21     3.1536359624620916e-31     9.9999999996229560e-01    (3):N#+H#<->NH#+#       1.328   -0.469    6.056   1.59e+03   4.86e-01   3.28e+03 
4    :    3.0145648756662036e-18     3.0145648756658881e-18     3.1536359624620916e-31     9.9999999999989542e-01    (4):NH#+H#<->NH2#+#     1.093   -1.319    6.056   9.15e+04   1.22e-05   7.47e+09 
5    :    1.1324399188033664e-12     1.1324399188033664e-12     3.1536359624620916e-31     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.304   -2.046    6.056   2.40e+03   1.14e-12   2.11e+15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -4.7304539436931372e-31	   -1.5768179812310458e-31	    3.1536359624620916e-31	
Eapp : 	                     6.056	                     6.056	                     6.056	

Elapsed time: 00:00:04.935. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
7.43e-36	7.43e-36	7.43e-36	7.43e-36	7.43e-36	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.051. 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-13	3.39e-13	3.39e-13	3.39e-13	3.39e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
9.42e-16	9.42e-16	9.42e-16	9.42e-16	9.42e-16	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.51e-21	2.51e-21	2.51e-21	2.51e-21	2.51e-21	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   7.43e-36	 7.43e-36	 7.43e-36		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.39e-13	 3.39e-13	 3.39e-13		(3):N#+H#<->NH#+#   
   9.42e-16	 9.42e-16	 9.42e-16		(4):NH#+H#<->NH2#+# 
   2.51e-21	 2.51e-21	 2.51e-21		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.82e-03	-3.82e-03	-3.82e-03	-3.82e-03	-3.82e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-5.49e-21	-5.49e-21	-5.49e-21	-5.49e-21	-5.49e-21	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-3.45e-20	-3.45e-20	-3.45e-20	-3.45e-20	-3.45e-20	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-4.93e-13	-4.93e-13	-4.93e-13	-4.93e-13	-4.93e-13	
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
-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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.82e-03	-3.82e-03	-3.82e-03		Q_H  
  -5.49e-21	-5.49e-21	-5.49e-21		Q_N  
  -3.45e-20	-3.45e-20	-3.45e-20		Q_NH 
  -4.93e-13	-4.93e-13	-4.93e-13		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.16e-02	-1.16e-02	-1.16e-02	-1.16e-02	-1.16e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.16e-02	-1.16e-02	-1.16e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		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
1.56e+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    :   222/  401; Percent :  55.36%; Used Time :      00:06:12; Left Time :      00:05:06

D:\CATKINAS\Examples/result_curve/par1/data394.mat

Run the sample 395 now @ E1/eV: 1.94 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.547    0.645   -0.098    1.624    0.645    0.979    9.61e+00   2.07e+08   4.64e-08    TST     TST
(2):N2+2#<->2N#         4.566    0.686    3.880    6.071    0.686    5.384    4.86e-33   1.02e+08   4.79e-41    TST     TST
(3):N#+H#<->NH#+#       1.328    1.799   -0.471    1.328    1.799   -0.471    1.61e+03   4.77e-01   3.37e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.091    2.414   -1.323    1.091    2.414   -1.323    9.46e+04   1.17e-05   8.08e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.302    1.781   -0.479    1.302    3.356   -2.055    2.51e+03   1.03e-12   2.45e+15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.140. Time's up, return with the residue |dy/dt| ~= 10^-0201, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.531
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
Q_H      =   1.8619324691e-03
Q_N      =   2.3108085314e-21
Q_NH     =   1.4508719503e-20
Q_NH2    =   2.1863075277e-13
Q_v      =   9.9813806753e-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    :    7.1792273772334443e+02     7.1792273772334443e+02     3.6151333119291403e-31     1.0000000000000000e+00    (1):H2+2#<->2H#         1.624    0.979    6.072   9.61e+00   2.07e+08   4.64e-08 
2    :    1.2104675949978614e-31     5.4231576881479701e-34     1.2050444373097135e-31     4.4802171578641487e-03    (2):N2+2#<->2N#         6.071    5.384    6.072   4.86e-33   1.02e+08   4.79e-41 
3    :    6.9065949288007916e-21     6.9065949285597826e-21     2.4100888746194270e-31     9.9999999996510458e-01    (3):N#+H#<->NH#+#       1.328   -0.471    6.072   1.61e+03   4.77e-01   3.37e+03 
4    :    2.5564619739568726e-18     2.5564619739566315e-18     2.4100888746194270e-31     9.9999999999990574e-01    (4):NH#+H#<->NH2#+#     1.091   -1.323    6.072   9.46e+04   1.17e-05   8.08e+09 
5    :    1.0236167593806809e-12     1.0236167593806809e-12     2.4100888746194270e-31     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.302   -2.055    6.072   2.51e+03   1.03e-12   2.45e+15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -3.6151333119291403e-31	   -1.2050444373097135e-31	    2.4100888746194270e-31	
Eapp : 	                     6.072	                     6.072	                     6.072	

Elapsed time: 00:00:05.112. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
5.86e-36	5.86e-36	5.86e-36	5.86e-36	5.86e-36	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.054. 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-13	3.14e-13	3.14e-13	3.14e-13	3.14e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
8.49e-16	8.49e-16	8.49e-16	8.49e-16	8.49e-16	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
2.12e-21	2.12e-21	2.12e-21	2.12e-21	2.12e-21	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   5.86e-36	 5.86e-36	 5.86e-36		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   3.14e-13	 3.14e-13	 3.14e-13		(3):N#+H#<->NH#+#   
   8.49e-16	 8.49e-16	 8.49e-16		(4):NH#+H#<->NH2#+# 
   2.12e-21	 2.12e-21	 2.12e-21		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.72e-03	-3.72e-03	-3.72e-03	-3.72e-03	-3.72e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-4.62e-21	-4.62e-21	-4.62e-21	-4.62e-21	-4.62e-21	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.90e-20	-2.90e-20	-2.90e-20	-2.90e-20	-2.90e-20	
Calculate the degree of rate control of intermediate of species (Q_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
-4.37e-13	-4.37e-13	-4.37e-13	-4.37e-13	-4.37e-13	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.00e+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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.72e-03	-3.72e-03	-3.72e-03		Q_H  
  -4.62e-21	-4.62e-21	-4.62e-21		Q_N  
  -2.90e-20	-2.90e-20	-2.90e-20		Q_NH 
  -4.37e-13	-4.37e-13	-4.37e-13		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.16e-02	-1.16e-02	-1.16e-02	-1.16e-02	-1.16e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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 pressure of species (P_NH3)
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
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.16e-02	-1.16e-02	-1.16e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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    :    41/  401; Percent :  10.22%; Used Time :      00:01:38; Left Time :      00:14:40

D:\CATKINAS\Examples/result_curve/par1/data395.mat

Run the sample 396 now @ E1/eV: 1.95 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.549    0.644   -0.095    1.626    0.644    0.982    9.34e+00   2.12e+08   4.41e-08    TST     TST
(2):N2+2#<->2N#         4.582    0.682    3.900    6.086    0.682    5.404    3.71e-33   1.10e+08   3.39e-41    TST     TST
(3):N#+H#<->NH#+#       1.327    1.800   -0.472    1.327    1.800   -0.472    1.62e+03   4.68e-01   3.45e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.089    2.417   -1.327    1.089    2.417   -1.327    9.78e+04   1.12e-05   8.73e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.299    1.786   -0.487    1.299    3.362   -2.063    2.63e+03   9.29e-13   2.83e+15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.093. Time's up, return with the residue |dy/dt| ~= 10^-0200, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.463
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
Q_H      =   1.8144783720e-03
Q_N      =   1.9449096570e-21
Q_NH     =   1.2211374628e-20
Q_NH2    =   1.9378148224e-13
Q_v      =   9.9818552163e-01
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    :    6.9821247440018601e+02     6.9821247440018601e+02     2.7627700259144417e-31     1.0000000000000000e+00    (1):H2+2#<->2H#         1.626    0.982    6.087   9.34e+00   2.12e+08   4.41e-08 
2    :    9.2506784681092965e-32     4.1445048394491449e-34     9.2092334197148049e-32     4.4802171578407707e-03    (2):N2+2#<->2N#         6.086    5.404    6.087   3.71e-33   1.10e+08   3.39e-41 
3    :    5.7030587864934079e-21     5.7030587863092235e-21     1.8418466839429610e-31     9.9999999996770428e-01    (3):N#+H#<->NH#+#       1.327   -0.472    6.087   1.62e+03   4.68e-01   3.45e+03 
4    :    2.1679684605855320e-18     2.1679684605853479e-18     1.8418466839429610e-31     9.9999999999991507e-01    (4):NH#+H#<->NH2#+#     1.089   -1.327    6.087   9.78e+04   1.12e-05   8.73e+09 
5    :    9.2524878998320430e-13     9.2524878998320430e-13     1.8418466839429610e-31     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.299   -2.063    6.087   2.63e+03   9.29e-13   2.83e+15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.7627700259144417e-31	   -9.2092334197148049e-32	    1.8418466839429610e-31	
Eapp : 	                     6.087	                     6.087	                     6.087	

Elapsed time: 00:00:05.019. Try numeric 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
4.62e-36	4.62e-36	4.62e-36	4.62e-36	4.62e-36	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.048. 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-13	2.91e-13	2.91e-13	2.91e-13	2.91e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
Elapsed time: 00:00:00.052. 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-16	7.65e-16	7.65e-16	7.65e-16	7.65e-16	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.79e-21	1.79e-21	1.79e-21	1.79e-21	1.79e-21	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   4.62e-36	 4.62e-36	 4.62e-36		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.91e-13	 2.91e-13	 2.91e-13		(3):N#+H#<->NH#+#   
   7.65e-16	 7.65e-16	 7.65e-16		(4):NH#+H#<->NH2#+# 
   1.79e-21	 1.79e-21	 1.79e-21		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.63e-03	-3.63e-03	-3.63e-03	-3.63e-03	-3.63e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.89e-21	-3.89e-21	-3.89e-21	-3.89e-21	-3.89e-21	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-2.44e-20	-2.44e-20	-2.44e-20	-2.44e-20	-2.44e-20	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.88e-13	-3.88e-13	-3.88e-13	-3.88e-13	-3.88e-13	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.63e-03	-3.63e-03	-3.63e-03		Q_H  
  -3.89e-21	-3.89e-21	-3.89e-21		Q_N  
  -2.44e-20	-2.44e-20	-2.44e-20		Q_NH 
  -3.88e-13	-3.88e-13	-3.88e-13		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.17e-02	-1.17e-02	-1.17e-02	-1.17e-02	-1.17e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.052. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.17e-02	-1.17e-02	-1.17e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.051. 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    :    87/  401; Percent :  21.69%; Used Time :      00:02:48; Left Time :      00:10:19

D:\CATKINAS\Examples/result_curve/par1/data396.mat

Run the sample 397 now @ E1/eV: 1.96 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.550    0.642   -0.092    1.628    0.642    0.985    9.09e+00   2.17e+08   4.18e-08    TST     TST
(2):N2+2#<->2N#         4.598    0.678    3.920    6.102    0.678    5.424    2.84e-33   1.18e+08   2.40e-41    TST     TST
(3):N#+H#<->NH#+#       1.327    1.801   -0.474    1.327    1.801   -0.474    1.63e+03   4.59e-01   3.54e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.087    2.419   -1.332    1.087    2.419   -1.332    1.01e+05   1.07e-05   9.43e+09    TST     TST
(5):NH2#+H#<->NH3+2#    1.296    1.792   -0.496    1.296    3.368   -2.072    2.75e+03   8.39e-13   3.28e+15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.123. Time's up, return with the residue |dy/dt| ~= 10^-0201, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.447
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
Q_H      =   1.7682315701e-03
Q_N      =   1.6369460901e-21
Q_NH     =   1.0277784307e-20
Q_NH2    =   1.7175633750e-13
Q_v      =   9.9823176843e-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    :    6.7904170238857330e+02     6.7904170238857330e+02     2.1113688099598409e-31     1.0000000000000000e+00    (1):H2+2#<->2H#         1.628    0.985    6.103   9.09e+00   2.17e+08   4.18e-08 
2    :    7.0695692386006394e-32     3.1673205401168950e-34     7.0378960331994705e-32     4.4802171578191361e-03    (2):N2+2#<->2N#         6.102    5.424    6.103   2.84e-33   1.18e+08   2.40e-41 
3    :    4.7092382045354598e-21     4.7092382043947022e-21     1.4075792066398941e-31     9.9999999997011024e-01    (3):N#+H#<->NH#+#       1.327   -0.474    6.103   1.63e+03   4.59e-01   3.54e+03 
4    :    1.8385080254905647e-18     1.8385080254904237e-18     1.4075792066398941e-31     9.9999999999992339e-01    (4):NH#+H#<->NH2#+#     1.087   -1.332    6.103   1.01e+05   1.07e-05   9.43e+09 
5    :    8.3633180181668195e-13     8.3633180181668195e-13     1.4075792066398941e-31     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.296   -2.072    6.103   2.75e+03   8.39e-13   3.28e+15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -2.1113688099598409e-31	   -7.0378960331994705e-32	    1.4075792066398941e-31	
Eapp : 	                     6.103	                     6.103	                     6.103	

Elapsed time: 00:00:04.900. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
3.65e-36	3.65e-36	3.65e-36	3.65e-36	3.65e-36	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.052. 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-13	2.69e-13	2.69e-13	2.69e-13	2.69e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
6.89e-16	6.89e-16	6.89e-16	6.89e-16	6.89e-16	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.51e-21	1.51e-21	1.51e-21	1.51e-21	1.51e-21	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   3.65e-36	 3.65e-36	 3.65e-36		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.69e-13	 2.69e-13	 2.69e-13		(3):N#+H#<->NH#+#   
   6.89e-16	 6.89e-16	 6.89e-16		(4):NH#+H#<->NH2#+# 
   1.51e-21	 1.51e-21	 1.51e-21		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.54e-03	-3.54e-03	-3.54e-03	-3.54e-03	-3.54e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-3.27e-21	-3.27e-21	-3.27e-21	-3.27e-21	-3.27e-21	
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
-2.06e-20	-2.06e-20	-2.06e-20	-2.06e-20	-2.06e-20	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-3.44e-13	-3.44e-13	-3.44e-13	-3.44e-13	-3.44e-13	
Calculate the degree of rate control of intermediate of species (Q_v)
Elapsed time: 00:00:00.052. 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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.54e-03	-3.54e-03	-3.54e-03		Q_H  
  -3.27e-21	-3.27e-21	-3.27e-21		Q_N  
  -2.06e-20	-2.06e-20	-2.06e-20		Q_NH 
  -3.44e-13	-3.44e-13	-3.44e-13		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
Elapsed time: 00:00:00.052. 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 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: 00:00:00.055. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.17e-02	-1.17e-02	-1.17e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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    :   229/  401; Percent :  57.10%; Used Time :      00:06:25; Left Time :      00:04:55

D:\CATKINAS\Examples/result_curve/par1/data397.mat

Run the sample 398 now @ E1/eV: 1.97 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.552    0.641   -0.089    1.629    0.641    0.988    8.84e+00   2.22e+08   3.97e-08    TST     TST
(2):N2+2#<->2N#         4.613    0.673    3.940    6.117    0.673    5.444    2.17e-33   1.28e+08   1.70e-41    TST     TST
(3):N#+H#<->NH#+#       1.326    1.802   -0.475    1.326    1.802   -0.475    1.64e+03   4.50e-01   3.64e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.085    2.422   -1.337    1.085    2.422   -1.337    1.05e+05   1.03e-05   1.02e+10    TST     TST
(5):NH2#+H#<->NH3+2#    1.294    1.798   -0.504    1.294    3.374   -2.080    2.88e+03   7.59e-13   3.80e+15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.152. Time's up, return with the residue |dy/dt| ~= 10^-0202, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.490
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
Q_H      =   1.7231614559e-03
Q_N      =   1.3777448880e-21
Q_NH     =   8.6503549967e-21
Q_NH2    =   1.5223438428e-13
Q_v      =   9.9827683854e-01
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    :    6.6039574127123763e+02     6.6039574127123763e+02     1.6135500535941835e-31     1.0000000000000000e+00    (1):H2+2#<->2H#         1.629    0.988    6.119   8.84e+00   2.22e+08   3.97e-08 
2    :    5.4027054724032752e-32     2.4205293755996331e-34     5.3785001786472789e-32     4.4802171577991157e-03    (2):N2+2#<->2N#         6.117    5.444    6.119   2.17e-33   1.28e+08   1.70e-41 
3    :    3.8885925818886684e-21     3.8885925817810984e-21     1.0757000357294558e-31     9.9999999997233702e-01    (3):N#+H#<->NH#+#       1.326   -0.475    6.119   1.64e+03   4.50e-01   3.64e+03 
4    :    1.5591111394587654e-18     1.5591111394586577e-18     1.0757000357294558e-31     9.9999999999993106e-01    (4):NH#+H#<->NH2#+#     1.085   -1.337    6.119   1.05e+05   1.03e-05   1.02e+10 
5    :    7.5595800652821956e-13     7.5595800652821956e-13     1.0757000357294558e-31     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.294   -2.080    6.119   2.88e+03   7.59e-13   3.80e+15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.6135500535941835e-31	   -5.3785001786472789e-32	    1.0757000357294558e-31	
Eapp : 	                     6.119	                     6.119	                     6.119	

Elapsed time: 00:00:05.072. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.88e-36	2.88e-36	2.88e-36	2.88e-36	2.88e-36	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.055. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.49e-13	2.49e-13	2.49e-13	2.49e-13	2.49e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
6.21e-16	6.21e-16	6.21e-16	6.21e-16	6.21e-16	
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
1.28e-21	1.28e-21	1.28e-21	1.28e-21	1.28e-21	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.88e-36	 2.88e-36	 2.88e-36		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.49e-13	 2.49e-13	 2.49e-13		(3):N#+H#<->NH#+#   
   6.21e-16	 6.21e-16	 6.21e-16		(4):NH#+H#<->NH2#+# 
   1.28e-21	 1.28e-21	 1.28e-21		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

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
-3.45e-03	-3.45e-03	-3.45e-03	-3.45e-03	-3.45e-03	
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
-2.76e-21	-2.76e-21	-2.76e-21	-2.76e-21	-2.76e-21	
Calculate the degree of rate control of intermediate of species (Q_NH)
Elapsed time: 00:00:00.052. 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-20	-1.73e-20	-1.73e-20	-1.73e-20	-1.73e-20	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-13	-3.04e-13	-3.04e-13	-3.04e-13	-3.04e-13	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.45e-03	-3.45e-03	-3.45e-03		Q_H  
  -2.76e-21	-2.76e-21	-2.76e-21		Q_N  
  -1.73e-20	-1.73e-20	-1.73e-20		Q_NH 
  -3.04e-13	-3.04e-13	-3.04e-13		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.18e-02	-1.18e-02	-1.18e-02	-1.18e-02	-1.18e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.047. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.18e-02	-1.18e-02	-1.18e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.050. 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    :   117/  401; Percent :  29.17%; Used Time :      00:03:34; Left Time :      00:08:52

D:\CATKINAS\Examples/result_curve/par1/data398.mat

Run the sample 399 now @ E1/eV: 1.98 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.554    0.640   -0.086    1.631    0.640    0.991    8.59e+00   2.28e+08   3.77e-08    TST     TST
(2):N2+2#<->2N#         4.629    0.669    3.960    6.133    0.669    5.464    1.66e-33   1.38e+08   1.20e-41    TST     TST
(3):N#+H#<->NH#+#       1.326    1.803   -0.477    1.326    1.803   -0.477    1.65e+03   4.42e-01   3.73e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.083    2.424   -1.341    1.083    2.424   -1.341    1.08e+05   9.82e-06   1.10e+10    TST     TST
(5):NH2#+H#<->NH3+2#    1.291    1.804   -0.513    1.291    3.380   -2.089    3.02e+03   6.86e-13   4.40e+15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.471. Time's up, return with the residue |dy/dt| ~= 10^-0203, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.775
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
Q_H      =   1.6792381927e-03
Q_N      =   1.1595854033e-21
Q_NH     =   7.2806115809e-21
Q_NH2    =   1.3493115552e-13
Q_v      =   9.9832076181e-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    :    6.4226030560593711e+02     6.4226030560593711e+02     1.2331042169281590e-31     1.0000000000000000e+00    (1):H2+2#<->2H#         1.631    0.991    6.134   8.59e+00   2.28e+08   3.77e-08 
2    :    4.1288455142754116e-32     1.8498124514882117e-34     4.1103473897605295e-32     4.4802171577805880e-03    (2):N2+2#<->2N#         6.133    5.464    6.134   1.66e-33   1.38e+08   1.20e-41 
3    :    3.2109476751503275e-21     3.2109476750681208e-21     8.2206947795210589e-32     9.9999999997439792e-01    (3):N#+H#<->NH#+#       1.326   -0.477    6.134   1.65e+03   4.42e-01   3.73e+03 
4    :    1.3221709759267544e-18     1.3221709759266721e-18     8.2206947795210589e-32     9.9999999999993783e-01    (4):NH#+H#<->NH2#+#     1.083   -1.341    6.134   1.08e+05   9.82e-06   1.10e+10 
5    :    6.8330678215620555e-13     6.8330678215620555e-13     8.2206947795210589e-32     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.291   -2.089    6.134   3.02e+03   6.86e-13   4.40e+15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -1.2331042169281590e-31	   -4.1103473897605295e-32	    8.2206947795210589e-32	
Eapp : 	                     6.134	                     6.134	                     6.134	

Elapsed time: 00:00:05.199. Try numeric solution with arbitrary precision finished ...

Calculate the degree of rate control of barrier of reaction ((1):H2+2#<->2H#)
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
2.27e-36	2.27e-36	2.27e-36	2.27e-36	2.27e-36	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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: 00:00:00.056. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
2.30e-13	2.30e-13	2.30e-13	2.30e-13	2.30e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->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
5.60e-16	5.60e-16	5.60e-16	5.60e-16	5.60e-16	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
1.08e-21	1.08e-21	1.08e-21	1.08e-21	1.08e-21	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   2.27e-36	 2.27e-36	 2.27e-36		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.30e-13	 2.30e-13	 2.30e-13		(3):N#+H#<->NH#+#   
   5.60e-16	 5.60e-16	 5.60e-16		(4):NH#+H#<->NH2#+# 
   1.08e-21	 1.08e-21	 1.08e-21		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.36e-03	-3.36e-03	-3.36e-03	-3.36e-03	-3.36e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-2.32e-21	-2.32e-21	-2.32e-21	-2.32e-21	-2.32e-21	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.46e-20	-1.46e-20	-1.46e-20	-1.46e-20	-1.46e-20	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.70e-13	-2.70e-13	-2.70e-13	-2.70e-13	-2.70e-13	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.00e+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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.36e-03	-3.36e-03	-3.36e-03		Q_H  
  -2.32e-21	-2.32e-21	-2.32e-21		Q_N  
  -1.46e-20	-1.46e-20	-1.46e-20		Q_NH 
  -2.70e-13	-2.70e-13	-2.70e-13		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.18e-02	-1.18e-02	-1.18e-02	-1.18e-02	-1.18e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-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: 00:00:00.051. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.18e-02	-1.18e-02	-1.18e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.045. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.56e+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    :    68/  401; Percent :  16.95%; Used Time :      00:02:19; Left Time :      00:11:36

D:\CATKINAS\Examples/result_curve/par1/data399.mat

Run the sample 400 now @ E1/eV: 1.99 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.555    0.638   -0.083    1.632    0.638    0.994    8.36e+00   2.33e+08   3.58e-08    TST     TST
(2):N2+2#<->2N#         4.644    0.664    3.980    6.149    0.664    5.484    1.27e-33   1.48e+08   8.53e-42    TST     TST
(3):N#+H#<->NH#+#       1.326    1.804   -0.478    1.326    1.804   -0.478    1.66e+03   4.33e-01   3.83e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.081    2.427   -1.345    1.081    2.427   -1.345    1.12e+05   9.39e-06   1.19e+10    TST     TST
(5):NH2#+H#<->NH3+2#    1.288    1.810   -0.521    1.288    3.386   -2.097    3.16e+03   6.20e-13   5.09e+15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.076. Time's up, return with the residue |dy/dt| ~= 10^-0197, |dlog(y)/dt| ~= 10^16167. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.414
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
Q_H      =   1.6364326951e-03
Q_N      =   9.7596936204e-22
Q_NH     =   6.1277537816e-21
Q_NH2    =   1.1959450815e-13
Q_v      =   9.9836356730e-01
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    :    6.2462149453487655e+02     6.2462149453487655e+02     9.4235849438839624e-32     1.0000000000000000e+00    (1):H2+2#<->2H#         1.632    0.994    6.150   8.36e+00   2.33e+08   3.58e-08 
2    :    3.1553315518516924e-32     1.4136570557038302e-34     3.1411949812946541e-32     4.4802171577634428e-03    (2):N2+2#<->2N#         6.149    5.484    6.150   1.27e-33   1.48e+08   8.53e-42 
3    :    2.6513864924238566e-21     2.6513864923610326e-21     6.2823899625893083e-32     9.9999999997630529e-01    (3):N#+H#<->NH#+#       1.326   -0.478    6.150   1.66e+03   4.33e-01   3.83e+03 
4    :    1.1212364046160108e-18     1.1212364046159481e-18     6.2823899625893083e-32     9.9999999999994393e-01    (4):NH#+H#<->NH2#+#     1.081   -1.345    6.150   1.12e+05   9.39e-06   1.19e+10 
5    :    6.1763630678441448e-13     6.1763630678441448e-13     6.2823899625893083e-32     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.288   -2.097    6.150   3.16e+03   6.20e-13   5.09e+15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -9.4235849438839624e-32	   -3.1411949812946541e-32	    6.2823899625893083e-32	
Eapp : 	                     6.150	                     6.150	                     6.150	

Elapsed time: 00:00:05.054. Try numeric 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
1.79e-36	1.79e-36	1.79e-36	1.79e-36	1.79e-36	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
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
2.13e-13	2.13e-13	2.13e-13	2.13e-13	2.13e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
5.04e-16	5.04e-16	5.04e-16	5.04e-16	5.04e-16	
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
9.16e-22	9.16e-22	9.16e-22	9.16e-22	9.16e-22	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.79e-36	 1.79e-36	 1.79e-36		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   2.13e-13	 2.13e-13	 2.13e-13		(3):N#+H#<->NH#+#   
   5.04e-16	 5.04e-16	 5.04e-16		(4):NH#+H#<->NH2#+# 
   9.16e-22	 9.16e-22	 9.16e-22		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.27e-03	-3.27e-03	-3.27e-03	-3.27e-03	-3.27e-03	
Calculate the degree of rate control of intermediate of species (Q_N)
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
-1.95e-21	-1.95e-21	-1.95e-21	-1.95e-21	-1.95e-21	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.23e-20	-1.23e-20	-1.23e-20	-1.23e-20	-1.23e-20	
Calculate the degree of rate control of intermediate of species (Q_NH2)
Elapsed time: 00:00:00.052. 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-13	-2.39e-13	-2.39e-13	-2.39e-13	-2.39e-13	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.27e-03	-3.27e-03	-3.27e-03		Q_H  
  -1.95e-21	-1.95e-21	-1.95e-21		Q_N  
  -1.23e-20	-1.23e-20	-1.23e-20		Q_NH 
  -2.39e-13	-2.39e-13	-2.39e-13		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.19e-02	-1.19e-02	-1.19e-02	-1.19e-02	-1.19e-02	
Calculate the degree of rate control of pressure of species (P_N2)
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
-1.00e+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: 00:00:00.054. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.19e-02	-1.19e-02	-1.19e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.049. 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    :   110/  401; Percent :  27.43%; Used Time :      00:03:22; Left Time :      00:09:05

D:\CATKINAS\Examples/result_curve/par1/data400.mat

Run the sample 401 now @ E1/eV: 2 ...
Type                              Original      |           Corrected      |             Corrected           |     TS mode
Reactions               Ea/for   Ea/rev    G0   |  Ea/for   Ea/rev    G0   |    k/for      k/rev      Keq    | forward reverse
(1):H2+2#<->2H#         0.557    0.637   -0.080    1.634    0.637    0.997    8.13e+00   2.39e+08   3.40e-08    TST     TST
(2):N2+2#<->2N#         4.660    0.660    4.000    6.164    0.660    5.504    9.68e-34   1.60e+08   6.04e-42    TST     TST
(3):N#+H#<->NH#+#       1.325    1.805   -0.480    1.325    1.805   -0.480    1.67e+03   4.25e-01   3.93e+03    TST     TST
(4):NH#+H#<->NH2#+#     1.079    2.430   -1.350    1.079    2.430   -1.350    1.16e+05   8.98e-06   1.29e+10    TST     TST
(5):NH2#+H#<->NH3+2#    1.286    1.816   -0.530    1.286    3.392   -2.106    3.30e+03   5.60e-13   5.90e+15    ORI     TST
Inner cycle(s):
Total rection(s):
Reaction :  1 : 3 H2(gas) + N2(gas) <-> 2 NH3(gas) 
dG =   0.624 eV :  + 3 R1 + R2 + 2 R3 + 2 R4 + 2 R5

Try numeric solution with arbitrary precision now ...
Elapsed time: 00:00:03.132. Time's up, return with the residue |dy/dt| ~= 10^-0201, |dlog(y)/dt| ~= 10^00003. Extremely small solution!
Try Reversibility Newton Iteration Method failed ... Elapsed time: 00:00:03.470
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
Q_H      =   1.5947166103e-03
Q_N      =   8.2142734107e-22
Q_NH     =   5.1574410954e-21
Q_NH2    =   1.0600095057e-13
Q_v      =   9.9840528339e-01
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    :    6.0746578165500398e+02     6.0746578165500398e+02     7.2016426391149345e-32     1.0000000000000000e+00    (1):H2+2#<->2H#         1.634    0.997    6.165   8.13e+00   2.39e+08   3.40e-08 
2    :    2.4113509221463958e-32     1.0803375774750721e-34     2.4005475463716450e-32     4.4802171577475753e-03    (2):N2+2#<->2N#         6.164    5.504    6.165   9.68e-34   1.60e+08   6.04e-42 
3    :    2.1893333919789294e-21     2.1893333919309185e-21     4.8010950927432900e-32     9.9999999997807054e-01    (3):N#+H#<->NH#+#       1.325   -0.480    6.165   1.67e+03   4.25e-01   3.93e+03 
4    :    9.5083642719166586e-19     9.5083642719161771e-19     4.8010950927432900e-32     9.9999999999994948e-01    (4):NH#+H#<->NH2#+#     1.079   -1.350    6.165   1.16e+05   8.98e-06   1.29e+10 
5    :    5.5827599480143555e-13     5.5827599480143555e-13     4.8010950927432900e-32     1.0000000000000000e+00    (5):NH2#+H#<->NH3+2#    1.286   -2.106    6.165   3.30e+03   5.60e-13   5.90e+15 

Base on reactants/products : 
 No.      	 gas01                    	 gas02                    	 gas03                    	
Species   	 H2(gas)                  	 N2(gas)                  	 NH3(gas)                 	
Rate : 	   -7.2016426391149345e-32	   -2.4005475463716450e-32	    4.8010950927432900e-32	
Eapp : 	                     6.165	                     6.165	                     6.165	

Elapsed time: 00:00:05.067. Try numeric 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
1.41e-36	1.41e-36	1.41e-36	1.41e-36	1.41e-36	
Calculate the degree of rate control of barrier of reaction ((2):N2+2#<->2N#)
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
1.00e+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: 00:00:00.048. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
1.97e-13	1.97e-13	1.97e-13	1.97e-13	1.97e-13	
Calculate the degree of rate control of barrier of reaction ((4):NH#+H#<->NH2#+#)
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
4.54e-16	4.54e-16	4.54e-16	4.54e-16	4.54e-16	
Calculate the degree of rate control of barrier of reaction ((5):NH2#+H#<->NH3+2#)
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
7.74e-22	7.74e-22	7.74e-22	7.74e-22	7.74e-22	
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#+# 
   0.00	   0.00	   0.00	   0.00	   0.00		(5):NH2#+H#<->NH3+2#
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
   1.41e-36	 1.41e-36	 1.41e-36		(1):H2+2#<->2H#     
   1.00e+00	 1.00e+00	 1.00e+00		(2):N2+2#<->2N#     
   1.97e-13	 1.97e-13	 1.97e-13		(3):N#+H#<->NH#+#   
   4.54e-16	 4.54e-16	 4.54e-16		(4):NH#+H#<->NH2#+# 
   7.74e-22	 7.74e-22	 7.74e-22		(5):NH2#+H#<->NH3+2#
Simplification : 
  gas01	  gas02	  gas03	
   1.00	   1.00	   1.00		(2):N2+2#<->2N#

Calculate the degree of rate control of intermediate of species (Q_H)
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
-3.19e-03	-3.19e-03	-3.19e-03	-3.19e-03	-3.19e-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
-1.64e-21	-1.64e-21	-1.64e-21	-1.64e-21	-1.64e-21	
Calculate the degree of rate control of intermediate of species (Q_NH)
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
-1.03e-20	-1.03e-20	-1.03e-20	-1.03e-20	-1.03e-20	
Calculate the degree of rate control of intermediate of species (Q_NH2)
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
-2.12e-13	-2.12e-13	-2.12e-13	-2.12e-13	-2.12e-13	
Calculate the degree of rate control of intermediate of species (Q_v)
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
-2.00e+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		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
  -2.00	  -2.00	  -2.00	  -2.00	  -2.00		Q_v  
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -3.19e-03	-3.19e-03	-3.19e-03		Q_H  
  -1.64e-21	-1.64e-21	-1.64e-21		Q_N  
  -1.03e-20	-1.03e-20	-1.03e-20		Q_NH 
  -2.12e-13	-2.12e-13	-2.12e-13		Q_NH2
  -2.00e+00	-2.00e+00	-2.00e+00		Q_v  
Simplification : 
  gas01	  gas02	  gas03	
  -2.00	  -2.00	  -2.00		Q_v

Calculate the degree of rate control of pressure of species (P_H2)
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
-1.19e-02	-1.19e-02	-1.19e-02	-1.19e-02	-1.19e-02	
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: 00:00:00.060. Converged, return with the residue |dy/dt| ~= 10^-1001, |dlog(y)/dt| ~= 10^-1001. Succeed!! 
Extract individual solutions by Reversibility Newton Iteration Method
9.00e-03	9.00e-03	9.00e-03	9.00e-03	9.00e-03	
Summary : 
   R001	   R002	   R003	   R004	   R005	
  -0.01	  -0.01	  -0.01	  -0.01	  -0.01		P_H2 
  -1.00	  -1.00	  -1.00	  -1.00	  -1.00		P_N2 
   0.01	   0.01	   0.01	   0.01	   0.01		P_NH3
Base on reactants/products : 
   gas01   	 gas02   	 gas03   	
  -1.19e-02	-1.19e-02	-1.19e-02		P_H2 
  -1.00e+00	-1.00e+00	-1.00e+00		P_N2 
   9.00e-03	 9.00e-03	 9.00e-03		P_NH3
Simplification : 
  gas01	  gas02	  gas03	
  -0.01	  -0.01	  -0.01		P_H2
  -1.00	  -1.00	  -1.00		P_N2

Calculate the degree of rate control of energy descriptor E1
Elapsed time: 00:00:00.067. 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    :   170/  401; Percent :  42.39%; Used Time :      00:04:56; Left Time :      00:06:50

D:\CATKINAS\Examples/result_curve/par1/data401.mat
