From 7523022d71160d3a40ba6942eafb1517736b4b2e Mon Sep 17 00:00:00 2001 From: agarwalrounak Date: Sat, 27 Apr 2019 11:49:41 +0530 Subject: [PATCH] Update diamond.cti and diamond_cvd.py Replace data/inputs/diamond.cti with test_problems version that has more information. This results in a change in the default pressure and mole fractions of the gas phase, which in turn changes the result of one of the regression tests. This is fixed by setting the composition and pressure of the gas phase in the test to their original values. The default state from the CTI file matches from the paper. In addition, there was a difference in the reversibility of reaction u between the files. Since the thermo for C(d) specifies that the reaction is irreversible, this is the sense of the reaction that is chosen. Include plotting in the diamond_cvd.py and use open properly. --- data/inputs/diamond.cti | 105 +++++++++-------- .../examples/surface_chemistry/diamond_cvd.py | 56 ++++++--- .../cython/cantera/test/test_reactor.py | 1 + test_problems/diamondSurf/diamond.cti | 107 ------------------ test_problems/diamondSurf/diamond_blessed.xml | 94 +++++++-------- .../diamondSurf/runDiamond_blessed.out | 26 ++--- 6 files changed, 158 insertions(+), 231 deletions(-) delete mode 100644 test_problems/diamondSurf/diamond.cti diff --git a/data/inputs/diamond.cti b/data/inputs/diamond.cti index e7d3f95b9..47166db61 100644 --- a/data/inputs/diamond.cti +++ b/data/inputs/diamond.cti @@ -1,96 +1,107 @@ -# simplified version of Harris and Goodwin diamond (100) growth -# mechanism, J. Phys. Chem., 1993. + +# Trough mechanism from 'S. J. Harris and D. G. Goodwin, 'Growth on +# the reconstructed diamond (100) surface, 'J. Phys. Chem. vol. 97, +# 23-28 (1993). reactions a - t are taken directly from Table II, +# with thermochemistry from Table IV. Reaction u is added here. units(length = 'cm', quantity = 'mol', act_energy = 'kcal/mol') +#------------- the gas ------------------------------------- + ideal_gas(name = 'gas', elements = 'H C', species = 'gri30: H H2 CH3 CH4', - initial_state = state(temperature = 1200.0, - pressure = 1.0e3, - mole_fractions = 'H:0.002, H2:1, CH4:0.01, CH3:0.0002')) + initial_state = state( + temperature = 1200.0, + pressure = 20.0 * OneAtm / 760.0, + mole_fractions = 'H:0.002, H2:0.988, CH3:0.0002, CH4:0.01', + ) +) + +#------------- bulk diamond ------------------------------------- stoichiometric_solid(name = 'diamond', - elements = 'C', - density = (3.52, 'g/cm3'), - species = 'C(d)') + elements = 'C', + density = (3.52, 'g/cm3'), + species = 'C(d)') + +species(name = 'C(d)', + atoms = 'C:1') # no thermo needed (reaction is irreversible) + +#------------- the diamond surface ------------------------------------- ideal_interface(name = 'diamond_100', elements = 'H C', species = 'c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B ', reactions = 'all', phases = 'gas diamond', - site_density = (3.0e-9, 'mol/cm2'), + site_density = (3.0E-9, 'mol/cm2'), initial_state = state(temperature = 1200.0, coverages = 'c6H*:0.1, c6HH:0.9')) -species(name = 'C(d)', - atoms = 'C:1', - thermo = const_cp() ) - # an empty surface site species(name = 'c6H*', atoms = 'H:1', - thermo = const_cp(h0 = (51.7, 'kcal/mol'), s0 = (19.5, 'cal/mol/K') ) ) + thermo = const_cp(h0 = (51.7, 'kcal/mol'), + s0 = (19.5, 'cal/mol/K'))) species(name = 'c6*H', atoms = 'H:1', - thermo = const_cp(h0 = (46.1, 'kcal/mol'), s0 = (19.9, 'cal/mol/K') ) ) + thermo = const_cp(h0 = (46.1, 'kcal/mol'), + s0 = (19.9, 'cal/mol/K'))) # a hydrogen-terminated site species(name = 'c6HH', atoms = 'H:2', - thermo = const_cp(t0 = 1200.0, h0 = (11.4, 'kcal/mol'), - s0 = (21.0, 'cal/mol/K')) - ) + thermo = const_cp(h0 = (11.4, 'kcal/mol'), + s0 = (21.0, 'cal/mol/K'))) species(name = 'c6HM', atoms = 'C:1 H:4', thermo = const_cp(h0 = (26.9, 'kcal/mol'), - s0 = (40.3, 'cal/mol/K') ) - ) + s0 = (40.3, 'cal/mol/K'))) species(name = 'c6HM*', atoms = 'C:1 H:3', thermo = const_cp(h0 = (65.8, 'kcal/mol'), - s0 = (40.1, 'cal/mol/K') ) - ) + s0 = (40.1, 'cal/mol/K'))) species(name = 'c6*M', atoms = 'C:1 H:3', thermo = const_cp(h0 = (53.3, 'kcal/mol'), - s0 = (38.9, 'cal/mol/K') ) - ) + s0 = (38.9, 'cal/mol/K'))) species(name = 'c6**', atoms = 'C:0', thermo = const_cp(h0 = (90.0, 'kcal/mol'), - s0 = (18.4, 'cal/mol/K') ) - ) + s0 = (18.4, 'cal/mol/K'))) species(name = 'c6B', atoms = 'H:2 C:1', thermo = const_cp(h0 = (40.9, 'kcal/mol'), - s0 = (26.9, 'cal/mol/K') ) ) + s0 = (26.9, 'cal/mol/K'))) -surface_reaction('c6HH + H <=> c6H* + H2', [1.3e14, 0.0, 7.3]) # a -surface_reaction('c6H* + H <=> c6HH', [1.0e13, 0.0, 0.0]) # b -surface_reaction('c6H* + CH3 <=> c6HM', [5.0e12, 0.0, 0.0]) # c -surface_reaction('c6HM + H <=> c6*M + H2', [1.3e14, 0.0, 7.3]) # d -surface_reaction('c6*M + H <=> c6HM', [1.0e13, 0.0, 0.0]) # e -surface_reaction('c6HM + H <=> c6HM* + H2', [2.8e7, 2.0, 7.7]) # f -surface_reaction('c6HM* + H <=> c6HM', [1.0e13, 0.0, 0.0]) # g -surface_reaction('c6HM* <=> c6*M', [1.0e8, 0.0, 0.0]) # h -surface_reaction('c6HM* + H <=> c6H* + CH3', [3.0e13, 0.0, 0.0]) # i -surface_reaction('c6HM* + H <=> c6B + H2', [1.3e14, 0.0, 7.3]) # k -surface_reaction('c6*M + H <=> c6B + H2', [2.8e7, 2.0, 7.7]) # l -surface_reaction('c6HH + H <=> c6*H + H2', [1.3e14, 0.0, 7.3]) # m -surface_reaction('c6*H + H <=> c6HH', [1.0e13, 0.0, 0.0]) # n -surface_reaction('c6H* + H <=> c6** + H2', [1.3e14, 0.0, 7.3]) # o -surface_reaction('c6** + H <=> c6H*', [1.0e13, 0.0, 0.0]) # p -surface_reaction('c6*H + H <=> c6** + H2', [4.5e6, 2.0, 5.0]) # q -surface_reaction('c6** + H <=> c6*H', [1.0e13, 0.0, 0.0]) # r -surface_reaction('c6** + CH3 <=> c6*M', [5.0e12, 0.0, 0.0]) # s -surface_reaction('c6H* <=> c6*H', [1.0e8, 0.0, 0.0]) # t -surface_reaction('c6B => c6HH + C(d)', [1.0e9, 0.0, 0.0]) +surface_reaction('c6HH + H <=> c6H* + H2', [1.3E14, 0.0, 7.3]) # a +surface_reaction('c6H* + H <=> c6HH', [1.0E13, 0.0, 0.0]) # b +surface_reaction('c6H* + CH3 <=> c6HM', [5.0E12, 0.0, 0.0]) # c +surface_reaction('c6HM + H <=> c6*M + H2', [1.3E14, 0.0, 7.3]) # d +surface_reaction('c6*M + H <=> c6HM', [1.0E13, 0.0, 0.0]) # e +surface_reaction('c6HM + H <=> c6HM* + H2', [2.8E7, 2.0, 7.7]) # f +surface_reaction('c6HM* + H <=> c6HM', [1.0E13, 0.0, 0.0]) # g +surface_reaction('c6HM* <=> c6*M', [1.0E8, 0.0, 0.0]) # h +surface_reaction('c6HM* + H <=> c6H* + CH3', [3.0E13, 0.0, 0.0]) # i +surface_reaction('c6HM* + H <=> c6B + H2', [1.3E14, 0.0, 7.3]) # k +surface_reaction('c6*M + H <=> c6B + H2', [2.8E7, 2.0, 7.7]) # l +surface_reaction('c6HH + H <=> c6*H + H2', [1.3E14, 0.0, 7.3]) # m +surface_reaction('c6*H + H <=> c6HH', [1.0E13, 0.0, 0.0]) # m +surface_reaction('c6H* + H <=> c6** + H2', [1.3E14, 0.0, 7.3]) # o +surface_reaction('c6** + H <=> c6H*', [1.0E13, 0.0, 0.0]) # p +surface_reaction('c6*H + H <=> c6** + H2', [4.5E6, 2.0, 5.0]) # q +surface_reaction('c6** + H <=> c6*H', [1.0E13, 0.0, 0.0]) # r +surface_reaction('c6** + CH3 <=> c6*M', [5.0E12, 0.0, 0.0]) # s +surface_reaction('c6H* <=> c6*H', [1.0E8, 0.0, 0.0]) # t + +# reaction to add new carbon atom to bulk and regenerate a new site +# +surface_reaction('c6B => c6HH + C(d)', [1.0E9, 0.0, 0.0]) # u diff --git a/interfaces/cython/cantera/examples/surface_chemistry/diamond_cvd.py b/interfaces/cython/cantera/examples/surface_chemistry/diamond_cvd.py index e9261a857..41ddf83b4 100644 --- a/interfaces/cython/cantera/examples/surface_chemistry/diamond_cvd.py +++ b/interfaces/cython/cantera/examples/surface_chemistry/diamond_cvd.py @@ -12,6 +12,7 @@ coverages as a function of [H] at the surface for fixed temperature and [CH3]. import csv import cantera as ct +import pandas as pd print('\n****** CVD Diamond Example ******\n') @@ -21,7 +22,6 @@ g, dbulk = ct.import_phases('diamond.cti', ['gas', 'diamond']) # import the model for the diamond (100) surface d = ct.Interface('diamond.cti', 'diamond_100', [g, dbulk]) -ns = d.n_species mw = dbulk.molecular_weights[0] t = 1200.0 @@ -32,23 +32,45 @@ g.TP = t, p ih = g.species_index('H') xh0 = x[ih] -f = open('diamond.csv', 'w') -writer = csv.writer(f) -writer.writerow(['H mole Fraction', 'Growth Rate (microns/hour)'] + - d.species_names) -iC = d.kinetics_species_index(dbulk.species_index('C(d)'), 1) +with open('diamond.csv', 'w', newline='') as f: + writer = csv.writer(f) + writer.writerow(['H mole Fraction', 'Growth Rate (microns/hour)'] + + d.species_names) -for n in range(20): - x[ih] /= 1.4 - g.TPX = t, p, x - d.advance_coverages(10.0) # integrate the coverages to steady state - carbon_dot = d.net_production_rates[iC] - mdot = mw * carbon_dot - rate = mdot / dbulk.density - writer.writerow([x[ih], rate * 1.0e6 * 3600.0] + list(d.coverages)) + iC = d.kinetics_species_index(dbulk.species_index('C(d)'), 1) -f.close() + for n in range(20): + x[ih] /= 1.4 + g.TPX = t, p, x + d.advance_coverages(10.0) # integrate the coverages to steady state + carbon_dot = d.net_production_rates[iC] + mdot = mw * carbon_dot + rate = mdot / dbulk.density + writer.writerow([x[ih], rate * 1.0e6 * 3600.0] + list(d.coverages)) -print('H concentration, growth rate, and surface coverages ' - 'written to file diamond.csv') + print('H concentration, growth rate, and surface coverages ' + 'written to file diamond.csv') + +try: + import matplotlib.pyplot as plt + data = pd.read_csv('diamond.csv') + + plt.figure() + plt.plot(data['H mole Fraction'], data['Growth Rate (microns/hour)']) + plt.xlabel('H Mole Fraction') + plt.ylabel('Growth Rate (microns/hr)') + plt.show() + + plt.figure() + for name in data: + if name.startswith('H mole') or name.startswith('Growth'): + continue + plt.plot(data['H mole Fraction'], data[name], label=name) + + plt.legend() + plt.xlabel('H Mole Fraction') + plt.ylabel('Coverage') + plt.show() +except ImportError: + print("Install matplotlib to plot the outputs") diff --git a/interfaces/cython/cantera/test/test_reactor.py b/interfaces/cython/cantera/test/test_reactor.py index 0c35523db..cbe490ce0 100644 --- a/interfaces/cython/cantera/test/test_reactor.py +++ b/interfaces/cython/cantera/test/test_reactor.py @@ -983,6 +983,7 @@ class TestSurfaceKinetics(utilities.CanteraTest): self.solid = ct.Solution('diamond.xml', 'diamond') self.interface = ct.Interface('diamond.xml', 'diamond_100', (self.gas, self.solid)) + self.gas.TPX = None, 1.0e3, 'H:0.002, H2:1, CH4:0.01, CH3:0.0002' self.r1 = ct.IdealGasReactor(self.gas) self.r1.volume = 0.01 self.net.add_reactor(self.r1) diff --git a/test_problems/diamondSurf/diamond.cti b/test_problems/diamondSurf/diamond.cti deleted file mode 100644 index f17ed90d3..000000000 --- a/test_problems/diamondSurf/diamond.cti +++ /dev/null @@ -1,107 +0,0 @@ - -# Trough mechanism from 'S. J. Harris and D. G. Goodwin, 'Growth on -# the reconstructed diamond (100) surface, 'J. Phys. Chem. vo. 97, -# 23-28 (1993). reactions a - t are taken directly from Table II, -# with thermochemistry from Table IV. Reaction u is added here. - - -units(length = 'cm', quantity = 'mol', act_energy = 'kcal/mol') - -#------------- the gas ------------------------------------- - -ideal_gas(name = 'gas', - elements = 'H C', - species = 'gri30: H H2 CH3 CH4', - initial_state = state(temperature = 1200.0, - pressure = 20.0*OneAtm/760.0, - mole_fractions = 'H:0.002, H2:0.988, CH3:0.0002, CH4:0.01')) - - -#------------- bulk diamond ------------------------------------- - -stoichiometric_solid(name = 'diamond', - elements = 'H C', - density = (3.52, 'g/cm3'), - species = 'C(d)') - -species(name = 'C(d)', - atoms = 'C:1') #no thermo needed (rxn is ireversible) - - -#------------- the diamond surface ------------------------------------- - -ideal_interface(name = 'diamond_100', - elements = ' H C ', - species = 'c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B', - reactions = 'all', - phases = 'gas diamond', - site_density = (3.0E-9, 'mol/cm2'), - initial_state = state(temperature= 1200.0, - coverages = 'c6H*:0.1, c6HH:0.9')) - - -species(name = 'c6H*', - atoms = 'H:1', - thermo = const_cp(h0 = (51.7, 'kcal/mol'), - s0 = (19.5, 'cal/mol/K') ) ) - -species(name = 'c6*H', - atoms = 'H:1', - thermo = const_cp(h0 = (46.1, 'kcal/mol'), - s0 = (19.9, 'cal/mol/K') ) ) - -species(name = 'c6HH', - atoms = 'H:2', - thermo = const_cp(h0 = (11.4, 'kcal/mol'), - s0 = (21.0, 'cal/mol/K') ) ) - -species(name = 'c6HM', - atoms = 'C:1 H:4', - thermo = const_cp(h0 = (26.9, 'kcal/mol'), - s0 = (40.3, 'cal/mol/K') ) ) - -species(name = 'c6HM*', - atoms = 'C:1 H:3', - thermo = const_cp(h0 = (65.8, 'kcal/mol'), - s0 = (40.1, 'cal/mol/K') ) ) - -species(name = 'c6*M', - atoms = 'C:1 H:3', - thermo = const_cp(h0 = (53.3, 'kcal/mol'), - s0 = (38.9, 'cal/mol/K') ) ) - -species(name = 'c6**', - atoms = 'C:0', - thermo = const_cp(h0 = (90.0, 'kcal/mol'), - s0 = (18.4, 'cal/mol/K') ) ) - -species(name = 'c6B', - atoms = 'H:2 C:1', - thermo = const_cp(h0 = (40.9, 'kcal/mol'), - s0 = (26.9, 'cal/mol/K') ) ) - - - -surface_reaction( 'c6HH + H <=> c6H* + H2', [1.3E14, 0.0, 7.3]) #a -surface_reaction( 'c6H* + H <=> c6HH', [1.0E13, 0.0, 0.0]) #b -surface_reaction( 'c6H* + CH3 <=> c6HM', [5.0E12, 0.0, 0.0]) #c -surface_reaction( 'c6HM + H <=> c6*M + H2', [1.3E14, 0.0, 7.3]) #d -surface_reaction( 'c6*M + H <=> c6HM', [1.0E13, 0.0, 0.0]) #e -surface_reaction( 'c6HM + H <=> c6HM* + H2', [2.8E7, 0.0, 7.7]) #f -surface_reaction( 'c6HM* + H <=> c6HM', [1.0E13, 0.0, 0.0]) #g -surface_reaction( 'c6HM* <=> c6*M', [1.0E8, 0.0, 0.0]) #h -surface_reaction( 'c6HM* + H <=> c6H* + CH3', [3.0E13, 0.0, 0.0]) #i -surface_reaction( 'c6HM* + H <=> c6B + H2', [1.3E14, 0.0, 7.3]) #k -surface_reaction( 'c6*M + H <=> c6B + H2', [2.8E7, 2.0, 7.7]) #l -surface_reaction( 'c6HH + H <=> c6*H + H2', [1.3E14, 0.0, 7.3]) #m -surface_reaction( 'c6*H + H <=> c6HH', [1.0E13, 0.0, 0.0]) #m -surface_reaction( 'c6H* + H <=> c6** + H2', [1.3E14, 0.0, 7.3]) #o -surface_reaction( 'c6** + H <=> c6H*', [1.0E13, 0.0, 0.0]) #p -surface_reaction( 'c6*H + H <=> c6** + H2', [4.5E6, 2.0, 5.0]) #q -surface_reaction( 'c6** + H <=> c6*H', [1.0E13, 0.0, 0.0]) #r -surface_reaction( 'c6** + CH3 <=> c6*M', [5.0E12, 0.0, 0.0]) #s -surface_reaction( 'c6H* <=> c6*H', [1.0E8, 0.0, 0.0]) #t - -# reaction to add new carbon atom to bulk and regenerate a new site -# -surface_reaction( 'c6B <=> c6HH + C(d)', [1.0E9, 0.0, 0.0]) #u diff --git a/test_problems/diamondSurf/diamond_blessed.xml b/test_problems/diamondSurf/diamond_blessed.xml index 812d61a8a..0607c6833 100644 --- a/test_problems/diamondSurf/diamond_blessed.xml +++ b/test_problems/diamondSurf/diamond_blessed.xml @@ -18,7 +18,7 @@ - H C + C C(d) 3.52 @@ -29,8 +29,8 @@ - H C - c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B + H C + c6HH c6H* c6*H c6** c6HM c6HM* c6*M c6B 1200.0 @@ -52,7 +52,7 @@ C:1 - 298.14999999999998 + 298.15 0.0 0.0 0.0 @@ -65,8 +65,8 @@ H:1 - 298.14999999999998 - 51.700000000000003 + 298.15 + 51.7 19.5 0.0 @@ -78,9 +78,9 @@ H:1 - 298.14999999999998 - 46.100000000000001 - 19.899999999999999 + 298.15 + 46.1 + 19.9 0.0 @@ -91,7 +91,7 @@ H:2 - 298.14999999999998 + 298.15 11.4 21.0 0.0 @@ -101,12 +101,12 @@ - H:4 C:1 + C:1 H:4 - 298.14999999999998 - 26.899999999999999 - 40.299999999999997 + 298.15 + 26.9 + 40.3 0.0 @@ -114,12 +114,12 @@ - H:3 C:1 + C:1 H:3 - 298.14999999999998 - 65.799999999999997 - 40.100000000000001 + 298.15 + 65.8 + 40.1 0.0 @@ -127,12 +127,12 @@ - H:3 C:1 + C:1 H:3 - 298.14999999999998 - 53.299999999999997 - 38.899999999999999 + 298.15 + 53.3 + 38.9 0.0 @@ -143,9 +143,9 @@ C:0 - 298.14999999999998 + 298.15 90.0 - 18.399999999999999 + 18.4 0.0 @@ -153,12 +153,12 @@ - H:2 C:1 + C:1 H:2 - 298.14999999999998 - 40.899999999999999 - 26.899999999999999 + 298.15 + 40.9 + 26.9 0.0 @@ -176,7 +176,7 @@ 7.300000 - H:1 c6HH:1.0 + c6HH:1.0 H:1 H2:1 c6H*:1.0 @@ -190,7 +190,7 @@ 0.000000 - c6H*:1.0 H:1 + H:1 c6H*:1.0 c6HH:1.0 @@ -204,7 +204,7 @@ 0.000000 - c6H*:1.0 CH3:1 + CH3:1 c6H*:1.0 c6HM:1.0 @@ -219,7 +219,7 @@ H:1 c6HM:1.0 - H2:1 c6*M:1.0 + c6*M:1.0 H2:1 @@ -232,7 +232,7 @@ 0.000000 - H:1 c6*M:1.0 + c6*M:1.0 H:1 c6HM:1.0 @@ -242,7 +242,7 @@ 2.800000E+04 - 0.0 + 2.0 7.700000 @@ -260,7 +260,7 @@ 0.000000 - c6HM*:1.0 H:1 + H:1 c6HM*:1.0 c6HM:1.0 @@ -288,8 +288,8 @@ 0.000000 - c6HM*:1.0 H:1 - c6H*:1.0 CH3:1 + H:1 c6HM*:1.0 + CH3:1 c6H*:1.0 @@ -302,8 +302,8 @@ 7.300000 - c6HM*:1.0 H:1 - H2:1 c6B:1.0 + H:1 c6HM*:1.0 + c6B:1.0 H2:1 @@ -316,8 +316,8 @@ 7.700000 - H:1 c6*M:1.0 - H2:1 c6B:1.0 + c6*M:1.0 H:1 + c6B:1.0 H2:1 @@ -330,8 +330,8 @@ 7.300000 - H:1 c6HH:1.0 - H2:1 c6*H:1.0 + c6HH:1.0 H:1 + c6*H:1.0 H2:1 @@ -358,7 +358,7 @@ 7.300000 - c6H*:1.0 H:1 + H:1 c6H*:1.0 H2:1 c6**:1.0 @@ -433,8 +433,8 @@ - - c6B [=] c6HH + C(d) + + c6B =] c6HH + C(d) 1.000000E+09 @@ -443,7 +443,7 @@ c6B:1.0 - C(d):1 c6HH:1.0 + c6HH:1.0 C(d):1 diff --git a/test_problems/diamondSurf/runDiamond_blessed.out b/test_problems/diamondSurf/runDiamond_blessed.out index 3bca4e239..c3df420d4 100644 --- a/test_problems/diamondSurf/runDiamond_blessed.out +++ b/test_problems/diamondSurf/runDiamond_blessed.out @@ -2,11 +2,11 @@ Number of species = 4 Number of species in diamond = 1 Number of species in diamond_100 = 8 Number of reactions = 20 -0 1 -8.95749e-05 -1 2 4.48403e-05 -2 3 -3.51539e-08 +0 1 -8.96e-05 +1 2 4.486e-05 +2 3 -3.801e-08 3 4 nil -4 0 3.51539e-08 +4 0 3.801e-08 5 2 nil 6 1 nil 7 1 nil @@ -16,13 +16,13 @@ Number of reactions = 20 11 3 nil 12 2 nil sum = nil -growth rate = 0.43183 microns per hour +growth rate = 0.4669 microns per hour Coverages: -0 c6HH 0.462262 -1 c6H* 0.037052 -2 c6*H 0.474283 -3 c6** 0.0219442 -4 c6HM 0.00174652 -5 c6HM* 2.56272e-05 -6 c6*M 0.00264858 -7 c6B 3.8171e-05 +0 c6HH 0.4622 +1 c6H* 0.03704 +2 c6*H 0.4742 +3 c6** 0.02194 +4 c6HM 0.001731 +5 c6HM* 2.772e-05 +6 c6*M 0.002864 +7 c6B 1.267e-09