Invalid cantherm/measure input file created (multiple reactions with same label)

[faribas]

An RMG-Py job created a pdep file network1798_2.py that, when run thorugh cantherm.py, fails as:

(rmgpy1)[fariba@venture pdep]$ python /home/fariba/Code/RMG-Py/cantherm.py network1798_2.py 
CanTherm execution initiated at Thu Apr 11 16:21:49 2013

###############################################################
#                                                             #
#                          CanTherm                           #
#                                                             #
#   Version: 0.1.0 (14 May 2009)                              #
#   Authors: RMG Developers (rmg_dev@mit.edu)                 #
#   P.I.:    William H. Green (whgreen@mit.edu)               #
#   Website: http://rmg.sourceforge.net/                      #
#                                                             #
###############################################################

Loading species H2CCCH(54)...
Loading species CC#[C](687)...
Loading species C3H2(38)...
Loading species H(11)...
Loading species [CH2]C#[C](685)...
Loading species C1C=[C]1(686)...
Loading species CH3(22)...
Loading species C2(69)...
Loading species N2(5)...
Loading transition state TS1...
Loading transition state TS2...
Loading transition state TS3...
Loading transition state TS4...
Loading transition state TS5...
Loading transition state TS6...
Loading reaction reaction1...
Loading reaction reaction2...
Loading reaction reaction3...
Loading reaction reaction4...
Traceback (most recent call last):
  File "/home/fariba/Code/RMG-Py/cantherm.py", line 61, in <module>
    cantherm.execute()
  File "/home/fariba/Code/RMG-Py/rmgpy/cantherm/main.py", line 220, in execute
    self.jobList = self.loadInputFile(self.inputFile)
  File "/home/fariba/Code/RMG-Py/rmgpy/cantherm/main.py", line 202, in loadInputFile
    self.jobList = loadInputFile(self.inputFile)
  File "/home/fariba/Code/RMG-Py/rmgpy/cantherm/input.py", line 360, in loadInputFile
    exec f in global_context, local_context
  File "network1798_2.py", line 214, in <module>
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""R_Recombination estimate: [C_rad/H2/Ct,H_rad]"""),
  File "/home/fariba/Code/RMG-Py/rmgpy/cantherm/input.py", line 163, in reaction
    raise ValueError('Multiple occurrences of reaction with label {0!r}.'.format(label))
ValueError: Multiple occurrences of reaction with label 'reaction1'.

Sure enough, the file contains two reaction1 reactions (and two reaction2s)

Full file is here:

species(
    label = 'H2CCCH(54)',
    structure = SMILES('C#C[CH2]'),
    E0 = (338.572,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2175,525,432.689,432.698,1818.5],'cm^-1')),
        HinderedRotor(inertia=(0.000900968,'amu*angstrom^2'), symmetry=1, barrier=(0.119627,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (39.0559,'amu'),
    collisionModel = LennardJones(sigma=(5.118e-10,'m'), epsilon=(1.97136,'kJ/mol')),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.09172,0.0173334,-8.20226e-06,-2.63335e-09,2.66039e-12,40755.9,8.10966], Tmin=(100,'K'), Tmax=(946.058,'K'), comment="""Low temperature range polynomial"""), NASAPolynomial(coeffs=[6.98216,0.00727208,-2.37771e-06,3.99149e-10,-2.69328e-14,39733.9,-11.9545], Tmin=(946.058,'K'), Tmax=(5000,'K'), comment="""High temperature range polynomial""")], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(338.572,'kJ/mol'), comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.020*R; Unweighted RMS error = 0.016*R; 
DFT_QCI_thermo"""),
)

species(
    label = 'CC#[C](687)',
    structure = SMILES('CC#[C]'),
    E0 = (509.217,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([2750,2800,2850,1350,1500,750,1050,1375,1000,2175,525],'cm^-1')),
        HinderedRotor(inertia=(2.8481,'amu*angstrom^2'), symmetry=1, barrier=(65.4834,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (39.0559,'amu'),
    collisionModel = LennardJones(sigma=(5.118e-10,'m'), epsilon=(1.97136,'kJ/mol')),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.19855,0.0160834,-1.31287e-05,7.55468e-09,-1.73804e-12,61274.9,8.39545], Tmin=(100,'K'), Tmax=(1321.16,'K'), comment="""Low temperature range polynomial"""), NASAPolynomial(coeffs=[4.28044,0.00964036,-2.21725e-06,2.33961e-10,-9.36202e-15,61265.5,3.92084], Tmin=(1321.16,'K'), Tmax=(5000,'K'), comment="""High temperature range polynomial""")], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(509.217,'kJ/mol'), comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.011*R; Unweighted RMS error = 0.006*R; 
Thermo group additivity estimation: group(Cs-CtHHH) + gauche(Cs(RRRR)) + other(R) + group(Ct-Cs) + other(R) + group(Ct-H) + other(R) + radical(Acetyl)"""),
)

species(
    label = 'C3H2(38)',
    structure = SMILES('C(=[CH])=[CH]'),
    E0 = (530.397,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([540,610,2055,180,180,180,724.081,3251.45,3251.56],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (38.048,'amu'),
    collisionModel = LennardJones(sigma=(5.118e-10,'m'), epsilon=(1.97136,'kJ/mol')),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.6868,0.0353355,-7.31919e-05,7.04873e-08,-2.45856e-11,63833.3,8.93545], Tmin=(100,'K'), Tmax=(907.561,'K'), comment="""Low temperature range polynomial"""), NASAPolynomial(coeffs=[4.79165,0.0100418,-4.91481e-06,8.87432e-10,-5.68303e-14,64110.8,2.61897], Tmin=(907.561,'K'), Tmax=(5000,'K'), comment="""High temperature range polynomial""")], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(530.397,'kJ/mol'), comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.019*R; Unweighted RMS error = 0.017*R; 
DFT_QCI_thermo"""),
)

species(
    label = 'H(11)',
    structure = SMILES('[H]'),
    E0 = (211.805,'kJ/mol'),
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (1.00794,'amu'),
    collisionModel = LennardJones(sigma=(5.949e-10,'m'), epsilon=(3.31997,'kJ/mol')),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[2.5,-2.06395e-14,3.16626e-17,-1.60855e-20,2.52789e-24,25474.2,-0.444973], Tmin=(100,'K'), Tmax=(3203.53,'K'), comment="""Low temperature range polynomial"""), NASAPolynomial(coeffs=[2.5,-8.60783e-12,3.51727e-15,-6.30075e-19,4.17513e-23,25474.2,-0.444973], Tmin=(3203.53,'K'), Tmax=(5000,'K'), comment="""High temperature range polynomial""")], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(211.805,'kJ/mol'), comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.000*R; Unweighted RMS error = 0.000*R; 
primaryThermoLibrary"""),
)

species(
    label = '[CH2]C#[C](685)',
    structure = SMILES('[CH2]C#[C]'),
    E0 = (583.674,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([3000,3100,440,815,1455,1000,2175,525],'cm^-1')),
        HinderedRotor(inertia=(1.40849,'amu*angstrom^2'), symmetry=1, barrier=(32.384,'kJ/mol'), semiclassical=False),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (38.048,'amu'),
    collisionModel = LennardJones(sigma=(5.118e-10,'m'), epsilon=(1.97136,'kJ/mol')),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.19757,0.0177615,-1.90654e-05,1.13244e-08,-2.73191e-12,70228.5,7.16215], Tmin=(100,'K'), Tmax=(1002.83,'K'), comment="""Low temperature range polynomial"""), NASAPolynomial(coeffs=[5.92594,0.00687878,-2.78724e-06,5.02956e-10,-3.41629e-14,69681.3,-6.00839], Tmin=(1002.83,'K'), Tmax=(5000,'K'), comment="""High temperature range polynomial""")], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(583.674,'kJ/mol'), comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.011*R; Unweighted RMS error = 0.011*R; 
DFT_QCI_thermo"""),
)

species(
    label = 'C1C=[C]1(686)',
    structure = SMILES('C1C=[C]1'),
    E0 = (502.87,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
    molecularWeight = (39.0559,'amu'),
    collisionModel = LennardJones(sigma=(5.118e-10,'m'), epsilon=(1.97136,'kJ/mol')),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.60049,0.00147436,3.61189e-05,-4.743e-08,1.81793e-11,60502.3,8.66221], Tmin=(100,'K'), Tmax=(943.575,'K'), comment="""Low temperature range polynomial"""), NASAPolynomial(coeffs=[6.77275,0.00668231,-1.81735e-06,3.26896e-10,-2.55704e-14,59073.2,-10.8587], Tmin=(943.575,'K'), Tmax=(5000,'K'), comment="""High temperature range polynomial""")], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(502.87,'kJ/mol'), comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.038*R; Unweighted RMS error = 0.034*R; 
Thermo group additivity estimation: group(Cs-(Cds-Cds)(Cds-Cds)HH) + gauche(Cs(RRRR)) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCd) + other(R) + group(Cds-CdsCsH) + gauche(CsOsCd) + other(R) + ring(Cyclopropene) + radical(cyclopropenyl-vinyl)"""),
)

species(
    label = 'CH3(22)',
    structure = SMILES('[CH3]'),
    E0 = (136.55,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([532.913,1391.1,1391.15,2779.21,3448.42,3448.49],'cm^-1')),
    ],
    spinMultiplicity = 2,
    opticalIsomers = 1,
    molecularWeight = (15.0345,'amu'),
    collisionModel = LennardJones(sigma=(3.758e-10,'m'), epsilon=(1.23553,'kJ/mol')),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.94801,0.000827588,8.34936e-06,-9.82641e-09,3.80107e-12,16425.4,0.336652], Tmin=(100,'K'), Tmax=(660.435,'K'), comment="""Low temperature range polynomial"""), NASAPolynomial(coeffs=[3.2217,0.00522646,-1.64125e-06,2.58224e-10,-1.62579e-14,16521.3,3.53938], Tmin=(660.435,'K'), Tmax=(5000,'K'), comment="""High temperature range polynomial""")], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(136.55,'kJ/mol'), comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.003*R; Unweighted RMS error = 0.004*R; 
DFT_QCI_thermo"""),
)

species(
    label = 'C2(69)',
    structure = SMILES('[C]#[C]'),
    E0 = (825.623,'kJ/mol'),
    modes = [
        HarmonicOscillator(frequencies=([1676.37],'cm^-1')),
    ],
    spinMultiplicity = 3,
    opticalIsomers = 1,
    molecularWeight = (24.0214,'amu'),
    collisionModel = LennardJones(sigma=(4.443e-10,'m'), epsilon=(0.920412,'kJ/mol')),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.54696,-0.00113875,4.46275e-06,-3.72915e-09,9.95669e-13,99297.9,4.02567], Tmin=(100,'K'), Tmax=(1198.77,'K'), comment="""Low temperature range polynomial"""), NASAPolynomial(coeffs=[3.0665,0.00180036,-8.86512e-07,1.75326e-10,-1.24655e-14,99317.1,6.03036], Tmin=(1198.77,'K'), Tmax=(5000,'K'), comment="""High temperature range polynomial""")], Tmin=(100,'K'), Tmax=(5000,'K'), E0=(825.623,'kJ/mol'), comment="""NASA function fitted to Wilhoit function with B = 1000 K. Weighted RMS error = 0.003*R; Unweighted RMS error = 0.004*R; 
DFT_QCI_thermo"""),
)

species(
    label = 'N2(5)',
    structure = SMILES('N#N'),
    molecularWeight = (28.0135,'amu'),
    collisionModel = LennardJones(sigma=(4.443e-10,'m'), epsilon=(0.920412,'kJ/mol')),
    energyTransferModel = SingleExponentialDown(alpha0=(3.5886,'kJ/mol'), T0=(300,'K'), n=0.85),
    thermo = NASA(polynomials=[NASAPolynomial(coeffs=[3.29868,0.00140824,-3.96322e-06,5.64152e-09,-2.44485e-12,-1020.9,3.95037], Tmin=(298,'K'), Tmax=(1000,'K')), NASAPolynomial(coeffs=[2.92664,0.00148798,-5.68476e-07,1.0097e-10,-6.75335e-15,-922.798,5.98053], Tmin=(1000,'K'), Tmax=(5000,'K'))], Tmin=(298,'K'), Tmax=(5000,'K'), E0=(-8.62478,'kJ/mol'), comment="""primaryThermoLibrary"""),
)

transitionState(
    label = 'TS1',
    E0 = (666.794,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS2',
    E0 = (795.478,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS3',
    E0 = (564.508,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS4',
    E0 = (629.437,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS5',
    E0 = (795.478,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

transitionState(
    label = 'TS6',
    E0 = (962.173,'kJ/mol'),
    spinMultiplicity = 1,
    opticalIsomers = 1,
)

reaction(
    label = 'reaction1',
    reactants = ['H2CCCH(54)'],
    products = ['C3H2(38)', 'H(11)'],
    transitionState = 'TS1',
    kinetics = Arrhenius(A=(5.2e+12,'s^-1'), n=0, Ea=(78447,'cal/mol'), T0=(1,'K'), comment="""Reaction and kinetics from Glarborg/highP."""),
)

reaction(
    label = 'reaction2',
    reactants = ['H(11)', '[CH2]C#[C](685)'],
    products = ['H2CCCH(54)'],
    transitionState = 'TS2',
    kinetics = Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""R_Recombination estimate: [H_rad,Ct_rad]"""),
)

reaction(
    label = 'reaction3',
    reactants = ['H2CCCH(54)'],
    products = ['C1C=[C]1(686)'],
    transitionState = 'TS3',
    kinetics = Arrhenius(A=(1.05e+08,'s^-1'), n=1.192, Ea=(225.936,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1600,'K'), comment="""Intra_R_Add_Endocyclic estimate: [R3_T,triplebond_intra_H,radadd_intra_cs2H]"""),
)

reaction(
    label = 'reaction4',
    reactants = ['CC#[C](687)'],
    products = ['H2CCCH(54)'],
    transitionState = 'TS4',
    kinetics = Arrhenius(A=(6.13001e+07,'s^-1'), n=1.41407, Ea=(120.219,'kJ/mol'), T0=(1,'K'), comment="""intra_H_migration estimate: [R3H_ST,C_rad_out_2H,Ct_H_out]"""),
)

reaction(
    label = 'reaction1',
    reactants = ['H(11)', '[CH2]C#[C](685)'],
    products = ['CC#[C](687)'],
    transitionState = 'TS5',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""R_Recombination estimate: [C_rad/H2/Ct,H_rad]"""),
)

reaction(
    label = 'reaction2',
    reactants = ['CH3(22)', 'C2(69)'],
    products = ['CC#[C](687)'],
    transitionState = 'TS6',
    kinetics = Arrhenius(A=(2e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""R_Recombination estimate: [Y_rad,C_methyl]"""),
)

network(
    label = '1798',
    isomers = [
        'H2CCCH(54)',
        'CC#[C](687)',
    ],
    reactants = [
        ('C3H2(38)', 'H(11)'),
        ('H(11)', '[CH2]C#[C](685)'),
    ],
    bathGas = {
        'N2(5)': 1,
    },
)

pressureDependence(
    label = '1798',
    Tmin = (290,'K'),
    Tmax = (3500,'K'),
    Tcount = 8,
    Tlist = ([292.578,314.289,364.231,459.667,641.642,1011.65,1810.91,3163.57],'K'),
    Pmin = (0.02,'bar'),
    Pmax = (100,'bar'),
    Pcount = 5,
    Plist = ([0.0246349,0.115722,1.41421,17.2828,81.1857],'bar'),
    maximumGrainSize = (1,'kcal/mol'),
    minimumGrainCount = 200,
    method = 'modified strong collision',
    interpolationModel = ('Chebyshev', 6, 4),
    activeKRotor = True,
    activeJRotor = True,
    rmgmode = True,
)

[rwest]

This occurred to me again.
Strangely, the transition states seem to be numbered sequentially. Initially the reactions labels correspond to the transition state labels, but then they start jumping around.

reaction(
    label = 'reaction44',
    reactants = ['[CH]=[CH](169)', 'C1=C=C=1(17850)'],
    products = ['[C]1(C=[CH])C#C1(17848)'],
    transitionState = 'TS44',
    kinetics = Arrhenius(A=(2302.49,'m^3/(mol*s)'), n=1.27652, Ea=(11.8897,'kJ/mol'), T0=(1,'K'), comment="""(Average of (Average of (Average of Cd/H2;H_rad + Cd/H/Nd;H_rad + (Average of Cd/H/De_Cd/H2;H_rad) + Cd/Nd2;H_rad + (Average of Cd/Nd/De_Cd/H2;H_rad)) + (Average of (Average of Cd/H2_Ca;H_rad + Cd/H/Nd_Ca;H_rad + Cd/Nd2_Ca;H_rad)) + (Average of (Average of Ca_Cd/H2;H_rad + Ca_Cd/H/Nd;H_rad + Ca_Cd/Nd2;H_rad)) + (Average of CS2;H_rad + CS_O;H_rad) + CO_O;H_rad + (Average of CS/H2_S;H_rad + (Average of CS/H/Cs_S;H_rad + CS/H/Os_S;H_rad) + (Average of CS/CsSs_S;H_rad)) + (Average of Ct/H_Ct/H;H_rad + Ct/H_Ct/Nd;H_rad + Ct/H_Ct/De;H_rad + Ct/Nd_Ct/H;H_rad + Ct/De_Ct/H;H_rad)) + (Average of (Average of Sd_Cds/H2;H_rad + (Average of Sd_Cds/CsO;H_rad))) + (Average of (Average of Ct/H_Ct/H;Ct_rad)) + (Average of (Average of (Average of Cd/H2_Cd/H2;O_pri_rad)) + (Average of Ct/H_Ct/H;O_pri_rad) + (Average of Cd/H2;O_rad/NonDe + Cd/H/Nd;O_rad/NonDe + Cd/Nd2;O_rad/NonDe)) + (Average of (Average of (Average of Cd/H2_Cd/H2;S_pri_rad) + (Average of (Average of Cd/H/Os_Cd/H/Cs;S_pri_rad))) + (Average of CS/H2_S;S_pri_rad + (Average of CS/H/Cs_S;S_pri_rad)) + (Average of (Average of Cd/H2_Cd/H2;S_rad/NonDeC) + (Average of Cd/H2_Cd/H2;S_rad/NonDeS)) + (Average of CS/H2_S;S_rad/NonDeC + CS/H2_S;S_rad/NonDeS)) + (Average of (Average of Sd_Cds/H2;S_pri_rad) + (Average of Sd_Cds/H2;S_rad/NonDeC + Sd_Cds/H2;S_rad/NonDeS)) + (Average of (Average of (Average of Cd/H2_Cd/H2;Cd_pri_rad)) + (Average of Ct/H_Ct/H;Cd_pri_rad) + (Average of (Average of Cd/H2_Cd/H2;Cd_rad/NonDe))) + (Average of (Average of (Average of Cd/H2_Cd/H2;Cb_rad))) + (Average of CO_O;CO_pri_rad) + (Average of (Average of (Average of Cd/H2_Cd/H2;C_methyl + Cd/H2_Cd/H/Nd;C_methyl + Cd/H2_Cd/H/De;C_methyl + Cd/H2_Cd/Nd2;C_methyl + Cd/H2_Cd/Nd/De;C_methyl + Cd/H2_Cd/De2;C_methyl) + (Average of Cd/H/Nd_Cd/H2;C_methyl) + (Average of Cd/H/De_Cd/H2;C_methyl) + (Average of Cd/Nd2_Cd/H2;C_methyl) + (Average of Cd/Nd/De_Cd/H2;C_methyl)) + (Average of (Average of Cd/H2_Ca;C_methyl)) + (Average of (Average of Ca_Cd/H2;C_methyl + Ca_Cd/H/Nd;C_methyl + Ca_Cd/Nd2;C_methyl)) + (Average of CO/Nd2_O;C_methyl) + (Average of CS/H2_S;C_methyl + (Average of CS/H/Os_S;C_methyl) + CS/H/De_S;C_methyl + CS/De2_S;C_methyl) + (Average of Ct/H_Ct/H;C_methyl + Ct/H_Ct/Nd;C_methyl + Ct/H_Ct/De;C_methyl + Ct/Nd_Ct/H;C_methyl + Ct/De_Ct/H;C_methyl) + (Average of (Average of Cd/H2_Cd/H2;C_rad/H2/Cs) + (Average of Cd/H2_Cd/H2;C_rad/H2/Cd + Cd/H2_Cd/H/Nd;C_rad/H2/Cd) + (Average of Cd/H2_Cd/H2;C_rad/H2/Ct) + (Average of Cd/H2_Cd/H2;C_rad/H2/Cb) + (Average of Cd/H2_Cd/H2;C_rad/H2/O)) + (Average of CS2;C_rad/H2/Cs) + (Average of CO/H2_O;C_rad/H2/Cs) + (Average of CS/H2_S;C_rad/H2/Cs + (Average of CS/H/Cs_S;C_rad/H2/Cs + CS/H/Os_S;C_rad/H2/Cs)) + (Average of Ct/H_Ct/H;C_rad/H2/Cs + Ct/H_Ct/H;C_rad/H2/Cd) + (Average of (Average of Cd/H2_Cd/H2;C_rad/H/NonDeC) + (Average of Cd/H2_Cd/H2;C_rad/H/OneDeC) + (Average of Cd/H2_Cd/H2;C_rad/H/TwoDe)) + (Average of CS/H2_S;C_rad/H/NonDeC + (Average of CS/H/Cs_S;C_rad/H/NonDeC + CS/H/Ss_S;C_rad/H/NonDeC) + (Average of CS/H/Cs_S;C_rad/H/CsS)) + (Average of Ct/H_Ct/H;C_rad/H/NonDeC) + (Average of (Average of Cd/H2_Cd/H2;C_rad/Cs3 + Cd/H2_Cd/H/Nd;C_rad/Cs3) + (Average of Cd/H2_Cd/H2;C_rad/Cs2) + (Average of Cd/H2_Cd/H2;C_rad/Cs)) + (Average of (Average of CS/H2_S;C_rad/Cs3)) + (Average of (Average of Ct/H_Ct/H;C_rad/Cs3))) + (Average of (Average of Sd_Cds/H2;C_methyl + Sd_Cds/H/Nd;C_methyl + Sd_Cds/Nd2;C_methyl + (Average of Sd_Cds/H/Cd;C_methyl) + (Average of Sd_Cds/Nd/Cd;C_methyl)) + (Average of Sd_Cds/H2;C_rad/H2/Cs + Sd_Cds/H/Nd;C_rad/H2/Cs) + (Average of Sd_Cds/H2;C_rad/H/NonDeC) + (Average of (Average of Sd_Cds/H2;C_rad/Cs3))) + (Average of (Average of (Average of Cd/H2_Cd/H2;Cd_pri_rad-Cdd/Cd))))Estimated using template (XZ,Y_rad_birad) for rate rule (Cdd_Cdd,Y_rad_birad)"""),
)

reaction(
    label = 'reaction45',
    reactants = ['[CH]=[CH](169)', 'C1=[C][C]=1(17851)'],
    products = ['[C]1(C=[CH])C#C1(17848)'],
    transitionState = 'TS45',
    kinetics = Arrhenius(A=(4e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched rule 492 Y_rad;Y_rad in R_Recombination/rules
Multiplied by reaction path degeneracy 4"""),
)

reaction(
    label = 'reaction46',
    reactants = ['[C]1(C=[CH])C#C1(17848)'],
    products = ['C12=[C]C1=C[CH]2(21099)'],
    transitionState = 'TS46',
    kinetics = Arrhenius(A=(4.06706e+08,'s^-1'), n=0.896, Ea=(128.939,'kJ/mol'), T0=(1,'K'), comment="""(Average of (Average of (Average of R3_D;doublebond_intra_pri_HDe;radadd_intra_cs2H)) + (Average of (Average of R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H) + (Average of R5_SD_D;doublebond_intra_pri_2H;radadd_intra_cs2H)) + (Average of (Average of (Average of (Average of R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_cs2H)))) + (Average of R3_T;triplebond_intra_H;radadd_intra_cs2H) + (Average of (Average of R5_DS_allenic_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH)))Estimated using template (Rn,multiplebond_intra,radadd_intra) for rate rule (R4_D_D,doublebond_intra,radadd_intra_cdsingleH)"""),
)

reaction(
    label = 'reaction47',
    reactants = ['[C]1(C=[CH])C#C1(17848)'],
    products = ['C12=C=C1C=C2(21106)'],
    transitionState = 'TS47',
    kinetics = Arrhenius(A=(5.77338e+12,'s^-1'), n=0.018625, Ea=(6.63164,'kJ/mol'), T0=(1,'K'), comment="""(Average of (Average of R3_SS;S_rad;Spri_rad) + (Average of R4_SSS;C_rad_out_2H;Cpri_rad_out_2H) + (Average of R5_SSSS;C_rad_out_2H;Cpri_rad_out_2H) + (Average of R6_SSSSS;C_rad_out_2H;Cpri_rad_out_2H + (Average of R6_SSSDS;C_rad_out_H/OneDe;Cpri_rad_out_2H)))Estimated using template (Rn,Y_rad_out,Ypri_rad_out) for rate rule (R4,CdsingleH_rad_out,Cdpri_rad_out_C)"""),
)

reaction(
    label = 'reaction53',
    reactants = ['H(10)', '[C](=C=[CH])C#[C](16635)'],
    products = ['C(=C=[CH])=C=[CH](14734)'],
    transitionState = 'TS48',
    kinetics = Arrhenius(A=(1.81e+14,'cm^3/(mol*s)','*|/',3), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(2500,'K'), comment="""Exact match found for rate rule (H_rad,Ct_rad)"""),
)

reaction(
    label = 'reaction54',
    reactants = ['C(=C=[CH])C#[C](6987)'],
    products = ['C(=C=[CH])=C=[CH](14734)'],
    transitionState = 'TS49',
    kinetics = Arrhenius(A=(2.04334e+07,'s^-1'), n=1.41407, Ea=(120.219,'kJ/mol'), T0=(1,'K'), comment="""(Average of (Average of (Average of R3H_SS;O_rad_out;S_H_out)) + (Average of (Average of Others-R2H_S;C_rad_out_2H;S_H_out)) + (Average of (Average of (Average of R3H_SS_S;C_rad_out_2H;S_H_out))) + (Average of (Average of (Average of R4H_SSS;C_rad_out_2H;S_H_out))) + (Average of (Average of (Average of R5H_SSSS;C_rad_out_2H;S_H_out))) + (Average of (Average of Others-R2H_S;C_rad_out_2H;Cd_H_out_doubleC) + (Average of Others-R2H_S;C_rad_out_H/OneDe;Cd_H_out_doubleC) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cd_H_out_doubleC))) + (Average of (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cd_H_out_doubleC)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cd_H_out_doubleC)))) + (Average of (Average of R4H_SDS;C_rad_out_2H;Cd_H_out_doubleC)) + (Average of (Average of (Average of R5H_SSSD;O_rad_out;Cd_H_out_singleH))) + (Average of R2H_D;Cd_rad_out_singleH;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleH + R2H_D;Cd_rad_out_singleH;Cd_H_out_singleNd + R2H_D;Cd_rad_out_singleNd;Cd_H_out_singleNd) + (Average of (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleH) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleH) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleH))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleNd) + (Average of R3H_SD;C_rad_out_H/NonDeC;Cd_H_out_singleNd) + (Average of (Average of (Average of R3H_SD;Others-C_rad_out_Cs2;Cd_H_out_singleNd))) + (Average of R3H_SD;C_rad_out_2H;Cd_H_out_singleDe)) + (Average of (Average of R5H_SMSD;C_rad_out_2H;Cd_H_out_singleH)) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_2H)) + (Average of (Average of R3H_SS_OC;O_rad_out;Cs_H_out_H/(NonDeC/Cs))) + (Average of (Average of (Average of R3H_SS_OC;O_rad_out;Others-Cs_H_out_Cs2) + R3H_SS_OC;O_rad_out;Cs_H_out_NDMustO))) + (Average of (Average of (Average of R4H_SSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/H))) + (Average of R4H_SDS;O_rad_out;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_OOH/Cs))) + (Average of (Average of (Average of R4H_SSS_OOCsCs;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R4H_SSS_OOCsCs;O_rad_out;Cs_H_out_NDMustO)))) + (Average of (Average of (Average of R5H_SSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_OOH/Cs))) + (Average of (Average of (Average of R5H_SSSS_OOCCC;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R5H_SSSS_OOCCC;O_rad_out;Cs_H_out_NDMustO)))) + (Average of (Average of (Average of R6H_SSSSS;O_rad_out;Cs_H_out_2H)) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_OOH/H))) + (Average of (Average of (Average of (Average of (Average of R6H_SSSSS_OO(Cs/Cs)C(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs) + R6H_SSSSS_OOCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs)))) + (Average of (Average of (Average of R6H_SSSSS_OO;O_rad_out;Others-Cs_H_out_Cs2) + (Average of R6H_SSSSS_OO;O_rad_out;Cs_H_out_NDMustO)))) + (Average of R7H_OOCs4;O_rad_out;Cs_H_out_2H + (Average of R7H_OOCCCC(Cs/Cs);O_rad_out;Cs_H_out_OOH/Cs)) + (Average of (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_2H) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of (Average of Others-R3H_SS;Cd_rad_out_double;Others-Cs_H_out_Cs2)))) + (Average of (Average of R4H_SDS;Cd_rad_out_double;Cs_H_out_2H)) + (Average of (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleDe;Cs_H_out_2H) + (Average of R3H_DS;Cd_rad_out_singleH;Cs_H_out_H/NonDeC) + (Average of R3H_DS;Cd_rad_out_singleNd;Cs_H_out_H/NonDeC) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleH;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_DS;Cd_rad_out_singleNd;Others-Cs_H_out_Cs2)))) + (Average of (Average of R5H_DSMS;Cd_rad_out_singleH;Cs_H_out_2H)) + (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_2H) + (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_2H) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R2H_S;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Cs_H_out_2H)) + (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_2H;Cs_H_out_H/OneDe) + (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + R2H_S_cy5;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/OneDe;Cs_H_out_H/NonDeC + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe) + (Average of (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_2H;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_2H;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of R2H_S_cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2)) + Others-R2H_S;C_rad_out_H/NonDeC;Cs_H_out_OneDe) + (Average of (Average of (Average of R2H_S_cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R2H_S;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R2H_S;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R2H_S;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;C_rad_out_OneDe/Cs;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R2H_S;Others-C_rad_out_Cs2;Cs_H_out_OneDe)))) + (Average of (Average of (Average of R3H_SS_2Cd;C_rad_out_2H;Cs_H_out_2H + Others-R3H_SS;C_rad_out_2H;Cs_H_out_2H)) + (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy4;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_12cy5;C_rad_out_H/NonDeC;Cs_H_out_2H + R3H_SS_2Cd;C_rad_out_H/NonDeC;Cs_H_out_2H + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_H/OneDe;Cs_H_out_2H)) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Cs_H_out_2H) + (Average of Others-R3H_SS;C_rad_out_Cs2_cy3;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy4;Cs_H_out_2H + Others-R3H_SS;C_rad_out_Cs2_cy5;Cs_H_out_2H + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_2H))) + (Average of (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_H/OneDe)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_H/OneDe)) + (Average of (Average of (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_H/OneDe))) + (Average of (Average of (Average of R3H_SS_23cy3;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_2H;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_2H;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_2H;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy3 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy4 + Others-R3H_SS;C_rad_out_H/NonDeC;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_H/NonDeC;Others-Cs_H_out_Cs2)) + (Average of (Average of Others-R3H_SS;C_rad_out_H/OneDe;Others-Cs_H_out_Cs2))) + (Average of (Average of (Average of R3H_SS_12cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy3;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy4;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_12cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_23cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_13cy5;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of R3H_SS_2Cd;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2) + (Average of Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy3 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy4 + Others-R3H_SS;Others-C_rad_out_Cs2;Cs_H_out_Cs2_cy5 + Others-R3H_SS;C_rad_out_Cs2_cy3;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy4;Others-Cs_H_out_Cs2 + Others-R3H_SS;C_rad_out_Cs2_cy5;Others-Cs_H_out_Cs2 + Others-R3H_SS;Others-C_rad_out_Cs2;Others-Cs_H_out_Cs2)))) + (Average of (Average of (Average of R4H_SSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeS))) + (Average of (Average of (Average of R5H_SSSS;C_rad_out_H/NonDeC;Cs_H_out_H/NonDeS))))Estimated using template (RnH,Y_rad_out,XH_out) for rate rule (R3H_TS,Ct_rad_out,XH_out)
Kinetics were estimated in this direction instead of the reverse because:
Both directions are estimates, but this direction is exergonic.
dHrxn(298 K) = 0.21 kJ/mol, dGrxn(298 K) = -3.91 kJ/mol"""),
)

reaction(
    label = 'reaction44',
    reactants = ['C12=C[C]1C2=[CH](23504)'],
    products = ['C123[C](C1=C3)[CH]2(31811)'],
    transitionState = 'TS50',
    kinetics = Arrhenius(A=(3.23408e+10,'s^-1'), n=0.1195, Ea=(113.72,'kJ/mol'), T0=(1,'K'), comment="""(Average of (Average of (Average of R4_S_D;doublebond_intra_2H_pri;radadd_intra_csHDe)) + (Average of (Average of R5_SD_D;doublebond_intra_HNd_pri;radadd_intra_csHNd)) + (Average of (Average of (Average of (Average of R6_SSS_D;doublebond_intra_2H_pri;radadd_intra_cs2H)))) + (Average of (Average of R5_SS_D;doublebond_intra_2H_pri;radadd_intra_O)))Estimated using template (Rn,multiplebond_intra,radadd_intra) for rate rule (R4_D_D,doublebond_intra,radadd_intra_cdsingleH)"""),
)

reaction(
    label = 'reaction45',
    reactants = ['C12=C[C]1C2=[CH](23504)'],
    products = ['C12C3=C1C3=C2(31812)'],
    transitionState = 'TS51',
    kinetics = Arrhenius(A=(2.30935e+13,'s^-1'), n=0.018625, Ea=(6.63164,'kJ/mol'), T0=(1,'K'), comment="""(Average of (Average of R3_SS;S_rad;Spri_rad) + (Average of R4_SSS;C_rad_out_2H;Cpri_rad_out_2H) + (Average of R5_SSSS;C_rad_out_2H;Cpri_rad_out_2H) + (Average of R6_SSSSS;C_rad_out_2H;Cpri_rad_out_2H + (Average of R6_SSSDS;C_rad_out_H/OneDe;Cpri_rad_out_2H)))Estimated using template (Rn,Y_rad_out,Ypri_rad_out) for rate rule (R4,CdsingleH_rad_out,Cpri_rad_out_H/OneDe)"""),
)

reaction(
    label = 'reaction46',
    reactants = ['C1(=[C][CH]1)[C]=[CH](26601)'],
    products = ['C12=C[C]1C2=[CH](23504)'],
    transitionState = 'TS52',
    kinetics = Arrhenius(A=(5.77338e+12,'s^-1'), n=0.018625, Ea=(6.63164,'kJ/mol'), T0=(1,'K'), comment="""(Average of (Average of R3_SS;S_rad;Spri_rad) + (Average of R4_SSS;C_rad_out_2H;Cpri_rad_out_2H) + (Average of R5_SSSS;C_rad_out_2H;Cpri_rad_out_2H) + (Average of R6_SSSSS;C_rad_out_2H;Cpri_rad_out_2H + (Average of R6_SSSDS;C_rad_out_H/OneDe;Cpri_rad_out_2H)))Estimated using template (Rn,Y_rad_out,Ypri_rad_out) for rate rule (R3,Y_rad_out,Ypri_rad_out)"""),
)

reaction(
    label = 'reaction47',
    reactants = ['H(10)', 'C12=C=C1C2=[CH](18871)'],
    products = ['C12=C[C]1C2=[CH](23504)'],
    transitionState = 'TS53',
    kinetics = Arrhenius(A=(6.80986e+06,'m^3/(mol*s)'), n=0.23, Ea=(13.1099,'kJ/mol'), T0=(1,'K'), comment="""(Average of Ca_Cd/H2;H_rad + Ca_Cd/H/Nd;H_rad + Ca_Cd/Nd2;H_rad)Matched rule 0 Ca_Cd;H_rad in R_Addition_MultipleBond/rules
Multiplied by reaction path degeneracy 2"""),
)

reaction(
    label = 'reaction48',
    reactants = ['H(10)', '[C]12C(=[C]2)C1=[CH](31813)'],
    products = ['C12=C[C]1C2=[CH](23504)'],
    transitionState = 'TS54',
    kinetics = Arrhenius(A=(1e+13,'cm^3/(mol*s)'), n=0, Ea=(0,'kJ/mol'), T0=(1,'K'), Tmin=(300,'K'), Tmax=(1500,'K'), comment="""Matched rule 491 Y_rad;H_rad in R_Recombination/rules
Multiplied by reaction path degeneracy 1"""),
)

reaction(
    label = 'reaction49',
    reactants = ['C12=C[C]1C2=[CH](23504)'],
    products = ['C12[C]3[C]1C3=C2(31814)'],
    transitionState = 'TS55',
    kinetics = Arrhenius(A=(4.06706e+08,'s^-1'), n=0.896, Ea=(128.939,'kJ/mol'), T0=(1,'K'), comment="""(Average of (Average of (Average of R3_D;doublebond_intra_pri_HDe;radadd_intra_cs2H)) + (Average of (Average of R5_SS_D;doublebond_intra_pri_2H;radadd_intra_cs2H) + (Average of R5_SD_D;doublebond_intra_pri_2H;radadd_intra_cs2H)) + (Average of (Average of (Average of (Average of R6_SSS_D;doublebond_intra_pri_2H;radadd_intra_cs2H)))) + (Average of R3_T;triplebond_intra_H;radadd_intra_cs2H) + (Average of (Average of R5_DS_allenic_D;doublebond_intra_secDe_2H;radadd_intra_cdsingleH)))Estimated using template (Rn,multiplebond_intra,radadd_intra) for rate rule (R4_D_D,doublebond_intra,radadd_intra_cdsingleH)"""),
)

reaction(
    label = 'reaction50',
    reactants = ['C12C(=[C]2)C1=[CH](23505)'],
    products = ['C12=C[C]1C2=[CH](23504)'],
    transitionState = 'TS56',
    kinetics = Arrhenius(A=(1.99711e+10,'s^-1'), n=0.91, Ea=(159.829,'kJ/mol'), T0=(1,'K'), comment="""(Average of (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_2H) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_H/OneDe) + (Average of Others-R2H_S;Cd_rad_out_double;Cs_H_out_OneDe))Estimated using template (R2H,Cd_rad_out_double,Cs_H_out) for rate rule (R2H_S_cy3,Cd_rad_out_double,Cs_H_out)
Kinetics were estimated in this direction instead of the reverse because:
Both directions are estimates, but this direction is exergonic.
dHrxn(298 K) = -181.84 kJ/mol, dGrxn(298 K) = -173.22 kJ/mol"""),
)

[alongd]

I think we haven't encountered this issue in the past several years.
We'll keep an eye for duplicate reaction labels in Cantherm, for now I think this issue can be closed.