Model::init: input stream is currupted terminate called after throwing an instance of 'Error::Input' Aborted (core dumped) #88
Description
Dear sir or Madam
When I was using the MESS code for the reaction : C6H5+HCN=C6H5CHN, an error occurred:Model::init: input stream is currupted
terminate called after throwing an instance of 'Error::Input'
Aborted (core dumped)
Can you help me fix this? Great thanks! the output file was below:
Model::init: starts
Model::ExponentialKernel::ExponentialKernel: ... done
Model::LennardJonesCollision::LennardJonesCollision: ... done
WELL: W1
| Model::Species::Species: WARNING: unknown keyword: Core
| Available keys:
| Geometry[angstrom]
| Geometry[au]
| Mass[amu]
| Stoichiometry
| Print[1/cm]
| Hint: to get rid of this message separate the base class input from the derived class one with +++
Model::RRHO::RRHO: starts
Model::new_core: starts
Model::RigidRotor::RigidRotor: starts
molecular geometry will be used to estimate rotational constants
rotational configuration: nonlinear
rotational constants[1/cm]: 0.177 0.0542 0.0415
Model::RigidRotor::RigidRotor: done, cpu time[sec] = 0.18, elapsed time[sec] = 0
Model::new_core: done, cpu time[sec] = 0.18, elapsed time[sec] = 0
1-th ROTOR:
| Model::Rotor::Rotor: WARNING: unknown keyword: Group
| Available keys:
| Geometry[angstrom]
| Geometry[au]
| HamiltonSizeMax
| HamiltonSizeMin
| GridSize
| ThermalPowerMax
| Hint: to get rid of this message separate the base class input from the derived class one with +++
| Model::InternalRotationDef::init: WARNING: unknown keyword: Potential[kcal/mol]
| Available keys:
| Group
| Axis
| Symmetry
| Hint: to get rid of this message separate the base class input from the derived class one with +++
Model::HinderedRotor::HinderedRotor: starts
Model::HinderedRotor::_read: starts
first point frequency estimate = 179 1/cm
Fourier Expansion Coefficients(kcal/mol):
0 2.03
1 -0.152
2 -0.159
3 -2.11
4 0.194
5 0.0964
6 -0.0904
7 0.151
8 -0.0149
9 0.00782
10 0.0376
11 -0.00926
12 -0.00322
13 -0.00255
14 -0.0205
15 -0.00919
16 0.0106
17 0.00898
18 0.00507
19 0.00229
20 -0.00385
21 -0.00396
22 -0.0049
23 -0.00295
24 0.00553
25 0.00377
26 -0.000102
27 0.000619
28 -0.00151
29 -0.00167
30 -0.00078
31 -0.000156
32 0.00148
33 0.000484
34 -0.000329
35 -2.75e-06
Model::HinderedRotor::_read: done, cpu time[sec] = 0.01, elapsed time[sec] = 0
effective rotational constant[1/cm] = 2.02
potential minimum angle[deg] = 0
analytic frequency at minimum[1/cm] = 179
numerical frequency at minimum[1/cm] = 179
minimum energy[kcal/mol] = 7.44e-18
maximum energy[kcal/mol] = 4.3
maximum frequency[1/cm] = 236
ground energy [kcal/mol] = 0.255
highest energy level [kcal/mol] = 5.74e+03
number of levels = 997
10 lowest excited states [kcal/mol] relative to the ground: 0.1 0.509 0.681 1.01 1.22 1.51 1.75 2 2.27
Statistical Weight (*** - deep tunneling regime):
T, K Quantum PG PI ***
100 1.72 1.77 1.72
200 2.41 2.42 2.41
300 3.14 3.14 3.14
400 3.91 3.91 3.91
500 4.7 4.69 4.7
600 5.51 5.5 5.51
700 6.32 6.32 6.32
800 7.14 7.13 7.14
900 7.95 7.94 7.95
1000 8.75 8.75 8.75
Model::HinderedRotor::HinderedRotor: done, cpu time[sec] = 1.79, elapsed time[sec] = 0
ground state energy = 0 kcal/mol
interpolating states number/density starts
core state contribution ... done, cpu time[sec] = 0.02, elapsed time[sec] = 0
electronic states contribution ... done, cpu time[sec] = 0, elapsed time[sec] = 0
vibrational modes contribution ... done, cpu time[sec] = 0.02, elapsed time[sec] = 0
hindered rotors contribution starts
Model::HinderedRotor::set: starts
Model::HinderedRotor::set: done, cpu time[sec] = 0, elapsed time[sec] = 0
hindered rotors contribution done, cpu time[sec] = 0.03, elapsed time[sec] = 0
effective power exponent at 400 kcal/mol = 31.9
interpolating states number/density done, cpu time[sec] = 0.22, elapsed time[sec] = 0
Model::RRHO::RRHO: done, cpu time[sec] = 2.23, elapsed time[sec] = 0
BIMOLECULAR: P1
Model::Bimolecular::Bimolecular: starts
| Model::Species::Species: WARNING: unknown keyword: Core
| Available keys:
| Geometry[angstrom]
| Geometry[au]
| Mass[amu]
| Stoichiometry
| Print[1/cm]
| Hint: to get rid of this message separate the base class input from the derived class one with +++
Model::RRHO::RRHO: starts
Model::new_core: starts
Model::RigidRotor::RigidRotor: starts
molecular geometry will be used to estimate rotational constants
rotational configuration: nonlinear
rotational constants[1/cm]: 0.211 0.188 0.0994
Model::RigidRotor::RigidRotor: done, cpu time[sec] = 0.01, elapsed time[sec] = 0
Model::new_core: done, cpu time[sec] = 0.01, elapsed time[sec] = 0
ground state energy = 0 kcal/mol
Model::RRHO::RRHO: done, cpu time[sec] = 0.01, elapsed time[sec] = 0
| Model::Species::Species: WARNING: unknown keyword: Core
| Available keys:
| Geometry[angstrom]
| Geometry[au]
| Mass[amu]
| Stoichiometry
| Print[1/cm]
| Hint: to get rid of this message separate the base class input from the derived class one with +++
Model::RRHO::RRHO: starts
Model::new_core: starts
Model::RigidRotor::RigidRotor: starts
molecular geometry will be used to estimate rotational constants
rotational configuration: linear
rotational constant[1/cm]: 1.5
Model::RigidRotor::RigidRotor: done, cpu time[sec] = 0, elapsed time[sec] = 0
Model::new_core: done, cpu time[sec] = 0, elapsed time[sec] = 0
ground state energy = 0 kcal/mol
Model::RRHO::RRHO: done, cpu time[sec] = 0.01, elapsed time[sec] = 0
Model::Bimolecular::Bimolecular: done, cpu time[sec] = 0.03, elapsed time[sec] = 0
BARRIER: B1
| Model::Species::Species: WARNING: unknown keyword: Core
| Available keys:
| Geometry[angstrom]
| Geometry[au]
| Mass[amu]
| Stoichiometry
| Print[1/cm]
| Hint: to get rid of this message separate the base class input from the derived class one with +++
Model::RRHO::RRHO: starts
Model::new_core: starts
Model::RigidRotor::RigidRotor: starts
molecular geometry will be used to estimate rotational constants
rotational configuration: nonlinear
rotational constants[1/cm]: 0.171 0.0451 0.0357
Model::RigidRotor::RigidRotor: done, cpu time[sec] = 0.02, elapsed time[sec] = 0
Model::new_core: done, cpu time[sec] = 0.02, elapsed time[sec] = 0
1-th ROTOR:
| Model::Rotor::Rotor: WARNING: unknown keyword: Group
| Available keys:
| Geometry[angstrom]
| Geometry[au]
| HamiltonSizeMax
| HamiltonSizeMin
| GridSize
| ThermalPowerMax
| Hint: to get rid of this message separate the base class input from the derived class one with +++
| Model::InternalRotationDef::init: WARNING: unknown keyword: Potential[kcal/mol]
| Available keys:
| Group
| Axis
| Symmetry
| Hint: to get rid of this message separate the base class input from the derived class one with +++
Model::HinderedRotor::HinderedRotor: starts
Model::HinderedRotor::_read: starts
first point frequency estimate = 100 1/cm
Fourier Expansion Coefficients(kcal/mol):
0 0.54
1 0.0118
2 5.77e-06
3 -0.57
4 -0.000374
5 -0.0118
6 -3.28e-06
7 0.0363
8 6.05e-05
9 0.000115
10 -1.49e-05
11 -0.0046
12 -1.06e-05
13 0.000287
14 -6.62e-06
15 -0.00161
16 4.16e-06
17 -0.000428
18 -8.58e-06
19 0.000521
20 1.03e-05
21 0.000278
22 -5.45e-06
23 -0.000782
24 6.31e-06
25 -0.00025
26 -2.72e-06
27 0.000262
28 7.49e-06
29 1.06e-05
30 -3.52e-06
31 -0.000224
32 7.13e-06
33 3.63e-05
34 1.09e-05
35 3.47e-05
Model::HinderedRotor::_read: done, cpu time[sec] = 0, elapsed time[sec] = 0
effective rotational constant[1/cm] = 1.73
potential minimum angle[deg] = 0
analytic frequency at minimum[1/cm] = 102
numerical frequency at minimum[1/cm] = 102
minimum energy[kcal/mol] = 5.42e-17
maximum energy[kcal/mol] = 1.15
maximum frequency[1/cm] = 102
ground energy [kcal/mol] = 0.131
highest energy level [kcal/mol] = 4.91e+03
number of levels = 997
10 lowest excited states [kcal/mol] relative to the ground: 0.006 0.254 0.269 0.493 0.515 0.716 0.743 0.902 0.955
Statistical Weight (*** - deep tunneling regime):
T, K Quantum PG PI ***
100 2.75 2.68 2.75
200 4.37 4.33 4.37
300 6.02 5.99 6.02
400 7.57 7.54 7.57
500 8.99 8.97 8.99
600 10.3 10.3 10.3
700 11.5 11.5 11.5
800 12.7 12.7 12.7
900 13.7 13.7 13.7
1000 14.7 14.7 14.7
Model::HinderedRotor::HinderedRotor: done, cpu time[sec] = 2.7, elapsed time[sec] = 0
| Model::Tunnel::Tunnel : WARNING: unknown keyword: WellDepth[kcal/mol]
| Available keys:
| CutoffEnergy[kcal/mol]
| CutoffEnergy[1/cm]
| CutoffEnergy[kJ/mol]
| StatisticalWeightTolerance
| ImaginaryFrequency[1/cm]
| Hint: to get rid of this message separate the base class input from the derived class one with +++
Model::EckartTunnel::EckartTunnel: ... done
ground state energy without tunneling correction = 34.7 kcal/mol
ground state energy with tunneling correction = 4.1 kcal/mol
interpolating states number/density starts
core state contribution ... done, cpu time[sec] = 0.01, elapsed time[sec] = 0
electronic states contribution ... done, cpu time[sec] = 0, elapsed time[sec] = 0
vibrational modes contribution ... done, cpu time[sec] = 0.03, elapsed time[sec] = 0
hindered rotors contribution starts
Model::HinderedRotor::set: starts
Model::HinderedRotor::set: done, cpu time[sec] = 0, elapsed time[sec] = 0
hindered rotors contribution done, cpu time[sec] = 2.75, elapsed time[sec] = 0
tunneling contribution ... done, cpu time[sec] = 3.02, elapsed time[sec] = 0
effective power exponent at 396 kcal/mol = 34.4
interpolating states number/density done, cpu time[sec] = 5.94, elapsed time[sec] = 0
Model::RRHO::RRHO: done, cpu time[sec] = 8.66, elapsed time[sec] = 0
checking input ...