diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 0f3e2a273f0..6e2ba779d0f 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -37,7 +37,7 @@ concurrency: env: # if running on RMG-Py but requiring changes on an un-merged branch of RMG-database, replace # main with the name of the branch - RMG_DATABASE_BRANCH: main + RMG_DATABASE_BRANCH: atomtype_renaming # RMS branch to use for ReactionMechanismSimulator installation RMS_BRANCH: for_rmg # RMS mode used for install_rms.sh diff --git a/documentation/source/reference/molecule/atomtype.rst b/documentation/source/reference/molecule/atomtype.rst index abf32780187..c1c7db1b19d 100644 --- a/documentation/source/reference/molecule/atomtype.rst +++ b/documentation/source/reference/molecule/atomtype.rst @@ -30,10 +30,10 @@ Atom type Description *Carbon atom types* ------------------------------------------------------------------------------------------------------------------------------------------------------------------------------ ``C`` carbon atom with any local bond structure -``Ca`` carbon atom with two lone pairs and no bonds -``Cs`` carbon atom with up to four single bonds +``Car`` carbon atom with two lone pairs and no bonds +``Css`` carbon atom with up to four single bonds ``Csc`` charged carbon atom with up to three single bonds -``Cd`` carbon atom with one double bond (not to O or S) and up to two single bonds +``Cdb`` carbon atom with one double bond (not to O or S) and up to two single bonds ``Cdc`` charged carbon atom with one double bond and up to one single bond ``CO`` carbon atom with one double bond to oxygen and up to two single bonds ``CS`` carbon atom with one double bond to sulfur and up to two single bonds diff --git a/rmgpy/molecule/adjlist.py b/rmgpy/molecule/adjlist.py index b09ab381b42..4be61be8a1e 100644 --- a/rmgpy/molecule/adjlist.py +++ b/rmgpy/molecule/adjlist.py @@ -753,7 +753,21 @@ def from_adjacency_list(adjlist, group=False, saturate_h=False, check_consistenc for m in m_state: morphologies.append(m[1:-1]) index += 1 - + + props = {} + + # Next the coordination numbers (if provided) + if len(data) > index: + n_state = data[index] + if n_state[0] == 'n': + if n_state[1] == '[': + n_state = n_state[2:-1].split(',') + else: + n_state = [n_state[1:]] + coords = [int(n) for n in n_state] + props['Ncoord'] = coords + index += 1 + # Next the isotope (if provided) isotope = -1 if len(data) > index: @@ -763,7 +777,6 @@ def from_adjacency_list(adjlist, group=False, saturate_h=False, check_consistenc index += 1 # Next ring membership info (if provided) - props = {} if len(data) > index: r_state = data[index] if r_state[0] == 'r': @@ -943,6 +956,7 @@ def to_adjacency_list(atoms, multiplicity, metal='', facet='', label=None, group atom_props = {} atom_site = {} atom_morphology = {} + atom_ncoord = {} if group: for atom in atom_numbers: # Atom type(s) @@ -989,7 +1003,17 @@ def to_adjacency_list(atoms, multiplicity, metal='', facet='', label=None, group atom_morphology[atom] = None # Empty list indicates wildcard else: atom_morphology[atom] = '["{0}"]'.format('","'.join(s for s in atom.morphology)) - + + # Coordination Number + if 'Ncoord' not in atom.props: + atom_ncoord[atom] = None + elif len(atom.props['Ncoord']) == 1: + atom_ncoord[atom] = atom.props['Ncoord'][0] + elif len(atom.props['Ncoord']) == 0: + atom_ncoord[atom] = [] + else: + atom_ncoord[atom] = '[{0}]'.format(','.join(str(s) for s in atom.props['Ncoord'])) + # Isotopes atom_isotope[atom] = -1 @@ -1058,6 +1082,10 @@ def to_adjacency_list(atoms, multiplicity, metal='', facet='', label=None, group # Morphologies if atom_morphology[atom]: adjlist += ' m{0}'.format(atom_morphology[atom]) + # Coordination numbers + if group and atom_ncoord[atom] is not None and (isinstance(atom_ncoord[atom], int) or len(atom_ncoord[atom]) > 0): + if atom_ncoord[atom]: + adjlist += ' n{0}'.format(atom_ncoord[atom]) # Isotopes if atom_isotope[atom] != -1: adjlist += ' i{0}'.format(atom_isotope[atom]) diff --git a/rmgpy/molecule/atomtype.py b/rmgpy/molecule/atomtype.py index a863f1d4ebc..f180fb1aed6 100644 --- a/rmgpy/molecule/atomtype.py +++ b/rmgpy/molecule/atomtype.py @@ -40,6 +40,7 @@ import cython from rmgpy.exceptions import AtomTypeError +from rmgpy.molecule.element import element_list ################################################################################ @@ -213,6 +214,13 @@ def is_specific_case_of(self, other): """ return self is other or self in other.specific + def has_intersection_with(self, other): + """ + Returns ``True`` if atom type `atomType1` and + atom type `atomType2` could correspond to the same atom ``False`` otherwise. + """ + return self is other or self in other.specific or other in self.specific or not set(self.specific).isdisjoint(other.specific) + def get_features(self): """ Returns a list of the features that are checked to determine atomtype @@ -250,6 +258,31 @@ def get_features(self): ATOMTYPES = {} +# Elements that already have a dedicated atom type (organic chemistry elements, noble +# gases, halogens, the surface site placeholder, the electron, and generic wildcards). +# Every other element in ``element_list`` (mostly metals, e.g. those used to represent +# heterogeneous catalyst surfaces or dopants) is given a single generic surface-style +# atom type below, named after its element symbol. +surface_elements = [el for el in element_list if (el.symbol not in [ + 'e', + 'H','H0','H+', + 'Li','Li0','Li+', + 'R','R!H', + 'Rx','Rx!H', + 'R!H!Val7', + 'Val4','Val5','Val6','Val7', + 'He','Ne','Ar', + 'C','Car','Css','Csc','Cdb','CO','CS','Cdd','Cdc','Ctc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc', + 'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5tc','N5b','N5bd', + 'O','Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b', + 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf','Siq', + 'P','P0sc','P1s','P1sc','P1dc','P3s','P3d','P3t','P3b','P5s','P5sc','P5d','P5dd','P5dc','P5ddc','P5t','P5td','P5tc','P5b','P5bd', + 'S','Sa','S0sc','S2s','S2sc','S2d','S2dc','S2tc','S4s','S4sc','S4d','S4dd','S4dc','S4b','S4t','S4tdc','S6s','S6sc','S6d','S6dd','S6ddd','S6dc','S6t','S6td','S6tt','S6tdc', + 'Cl','Cl1s', + 'Br','Br1s', + 'I','I1s', + 'F','F1s','X','Xv','Xo'])] + # Electron ATOMTYPES['e'] = AtomType(label='e', generic=[], specific=[], lone_pairs=[0], charge=[-1]) @@ -261,7 +294,7 @@ def get_features(self): 'R!H!Val7', 'Val4','Val5','Val6','Val7', 'He','Ne','Ar', - 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ctc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc', + 'C','Car','Css','Csc','Cdb','CO','CS','Cdd','Cdc','Ctc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc', 'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5tc','N5b','N5bd', 'O','Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b', 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf','Siq', @@ -270,14 +303,14 @@ def get_features(self): 'Cl','Cl1s', 'Br','Br1s', 'I','I1s', - 'F','F1s','X','Xv','Xo']) + 'F','F1s','X','Xv','Xo']+[x.symbol for x in surface_elements]) ATOMTYPES['Rx!H'] = AtomType(label='Rx!H', generic=['Rx'], specific=[ 'R!H', 'R!H!Val7', 'Val4','Val5','Val6','Val7', 'He','Ne','Ar', - 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ctc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc', + 'C','Car','Css','Csc','Cdb','CO','CS','Cdd','Cdc','Ctc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc', 'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5tc','N5b','N5bd', 'O','Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b', 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf','Siq', @@ -286,7 +319,7 @@ def get_features(self): 'Cl','Cl1s', 'Br','Br1s', 'I','I1s', - 'F','F1s','X','Xv','Xo']) + 'F','F1s','X','Xv','Xo']+[x.symbol for x in surface_elements]) # Surface sites: ATOMTYPES['X'] = AtomType(label='X', generic=['Rx', 'Rx!H'], specific=['Xv', 'Xo']) @@ -309,7 +342,7 @@ def get_features(self): 'R!H!Val7', 'Val4','Val5','Val6','Val7', 'He','Ne','Ar', - 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ctc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc', + 'C','Car','Css','Csc','Cdb','CO','CS','Cdd','Cdc','Ctc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc', 'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5tc','N5b','N5bd', 'O','Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b', 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf','Siq', @@ -318,13 +351,13 @@ def get_features(self): 'Cl','Cl1s', 'Br','Br1s', 'I','I1s', - 'F','F1s']) + 'F','F1s']+[x.symbol for x in surface_elements]) ATOMTYPES['R!H'] = AtomType(label='R!H', generic=['R', 'Rx', 'Rx!H'], specific=[ 'Val4','Val5','Val6','Val7', 'He','Ne','Ar', 'Li','Li0','Li+', - 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ctc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc', + 'C','Car','Css','Csc','Cdb','CO','CS','Cdd','Cdc','Ctc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc', 'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5tc','N5b','N5bd', 'O','Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b', 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf','Siq', @@ -333,13 +366,13 @@ def get_features(self): 'Cl','Cl1s', 'Br','Br1s', 'I','I1s', - 'F','F1s']) + 'F','F1s']+[x.symbol for x in surface_elements]) ATOMTYPES['R!H!Val7'] = AtomType(label='R!H!Val7', generic=['R', 'Rx', 'Rx!H'], specific=[ 'Val4','Val5','Val6', 'He','Ne','Ar', 'Li','Li0','Li+', - 'C','Ca','Cs','Csc','Cd','CO','CS','Cdd','Cdc','Ctc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc', + 'C','Car','Css','Csc','Cdb','CO','CS','Cdd','Cdc','Ctc','Ct','Cb','Cbf','Cq','C2s','C2sc','C2d','C2dc','C2tc', 'N','N0sc','N1s','N1sc','N1dc','N3s','N3sc','N3d','N3t','N3b','N5sc','N5dc','N5ddc','N5dddc','N5tc','N5b','N5bd', 'O','Oa','O0sc','O2s','O2sc','O2d','O4sc','O4dc','O4tc','O4b', 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf','Siq', @@ -348,7 +381,7 @@ def get_features(self): ]) ATOMTYPES['Val4'] = AtomType(label='Val4', generic=['R', 'R!H', 'R!H!Val7', 'Rx', 'Rx!H'], specific=[ - 'C','Ca','Cs','Csc','Cd','CO','CS','Cq','Cdd','Cdc','Ctc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc', + 'C','Car','Css','Csc','Cdb','CO','CS','Cq','Cdd','Cdc','Ctc','Ct','Cb','Cbf','C2s','C2sc','C2d','C2dc','C2tc', 'Si','Sis','Sid','Sidd','Sit','SiO','Sib','Sibf','Siq']) ATOMTYPES['Val5'] = AtomType(label='Val5', generic=['R', 'R!H', 'R!H!Val7', 'Rx', 'Rx!H'], specific=[ @@ -383,18 +416,18 @@ def get_features(self): ATOMTYPES['Ne'] = AtomType('Ne', generic=['R', 'R!H', 'R!H!Val7', 'Rx', 'Rx!H'], specific=[]) ATOMTYPES['Ar'] = AtomType('Ar', generic=['R', 'R!H', 'R!H!Val7', 'Rx', 'Rx!H'], specific=[]) -ATOMTYPES['C'] = AtomType('C', generic=['R', 'R!H', 'R!H!Val7', 'Val4', 'Rx', 'Rx!H'], specific=['Ca', 'Cs', 'Csc', 'Cd', 'CO', 'Cq', 'CS', 'Cdd', 'Cdc', 'Ctc', 'Ct', 'Cb', 'Cbf', 'C2s', 'C2sc', 'C2d', 'C2dc', 'C2tc'], +ATOMTYPES['C'] = AtomType('C', generic=['R', 'R!H', 'R!H!Val7', 'Val4', 'Rx', 'Rx!H'], specific=['Car', 'Css', 'Csc', 'Cdb', 'CO', 'Cq', 'CS', 'Cdd', 'Cdc', 'Ctc', 'Ct', 'Cb', 'Cbf', 'C2s', 'C2sc', 'C2d', 'C2dc', 'C2tc'], single=[], all_double=[], r_double=[], o_double=[], s_double=[], triple=[], quadruple=[], benzene=[], lone_pairs=[], charge=[]) # todo: double check to see if quadruple should be blank or 0 for all of these as well as being 1 for quadruple -ATOMTYPES['Ca'] = AtomType('Ca', generic=['R', 'R!H', 'R!H!Val7', 'C', 'Val4', 'Rx', 'Rx!H'], specific=[], # (shared electrons = 4) +ATOMTYPES['Car'] = AtomType('Car', generic=['R', 'R!H', 'R!H!Val7', 'C', 'Val4', 'Rx', 'Rx!H'], specific=[], # (shared electrons = 4) single=[0], all_double=[0], r_double=[], o_double=[], s_double=[], triple=[0], quadruple=[], benzene=[0], lone_pairs=[2], charge=[0]) # examples for Ca: atomic carbon (closed shell) -ATOMTYPES['Cs'] = AtomType('Cs', generic=['R', 'R!H', 'R!H!Val7', 'C', 'Val4', 'Rx', 'Rx!H'], specific=[], # (shared electrons = 4-8) +ATOMTYPES['Css'] = AtomType('Css', generic=['R', 'R!H', 'R!H!Val7', 'C', 'Val4', 'Rx', 'Rx!H'], specific=[], # (shared electrons = 4-8) single=[0,1,2,3,4], all_double=[0], r_double=[0], o_double=[0], s_double=[0], triple=[0], quadruple=[], benzene=[0], lone_pairs=[0], charge=[0]) # examples for Cs: C, CC, ATOMTYPES['Csc'] = AtomType('Csc', generic=['R', 'R!H', 'R!H!Val7', 'C', 'Val4', 'Rx', 'Rx!H'], specific=[], # (shared electrons = 3-6) single=[0,1,2,3], all_double=[0], r_double=[], o_double=[], s_double=[], triple=[0], quadruple=[], benzene=[0], lone_pairs=[0], charge=[+1]) # examples for Csc: C1=CCC([O-])[CH+]1, O[O+]=C[C+]C([O-])[O-] -ATOMTYPES['Cd'] = AtomType('Cd', generic=['R', 'R!H', 'R!H!Val7', 'C', 'Val4', 'Rx', 'Rx!H'], specific=[], # (shared electrons = 6-8) +ATOMTYPES['Cdb'] = AtomType('Cdb', generic=['R', 'R!H', 'R!H!Val7', 'C', 'Val4', 'Rx', 'Rx!H'], specific=[], # (shared electrons = 6-8) single=[0,1,2], all_double=[1], r_double=[1], o_double=[0], s_double=[0], triple=[0], quadruple=[], benzene=[0], lone_pairs=[0], charge=[0]) # examples for Cd: C=C, C=N ATOMTYPES['Cdc'] = AtomType('Cdc', generic=['R', 'R!H', 'R!H!Val7', 'C', 'Val4', 'Rx', 'Rx!H'], specific=[], # (shared electrons = 6) @@ -698,6 +731,14 @@ def get_features(self): single=[0,1], all_double=[0], r_double=[], o_double=[], s_double=[], triple=[0], quadruple=[0], benzene=[0], lone_pairs=[3], charge=[0]) # examples for F1s: HF, [F], FO, CH3F, F2 +# Generic atom types for elements without a dedicated atom type (mostly metals), used to +# represent e.g. heterogeneous catalyst surfaces and dopants. +for el in surface_elements: + ATOMTYPES[el.symbol] = AtomType(el.symbol, generic=['Rx', 'Rx!H', 'R', 'R!H'], specific=[]) + ATOMTYPES[el.symbol].set_actions(increment_bond=[el.symbol], decrement_bond=[el.symbol], form_bond=[], break_bond=[el.symbol], + increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=[], + increment_charge=[], decrement_charge=[]) + ATOMTYPES['Rx'].set_actions(increment_bond=['Rx'], decrement_bond=['Rx'], form_bond=['Rx'], break_bond=['Rx'], increment_radical=['Rx'], decrement_radical=['Rx'], increment_lone_pair=['Rx'], decrement_lone_pair=['Rx'], increment_charge=['Rx'], decrement_charge=['Rx']) ATOMTYPES['Rx!H'].set_actions(increment_bond=['Rx!H'], decrement_bond=['Rx!H'], form_bond=['Rx!H'], break_bond=['Rx!H'], increment_radical=['Rx!H'], decrement_radical=['Rx!H'], increment_lone_pair=['Rx!H'], decrement_lone_pair=['Rx!H'], increment_charge=['Rx!H'], decrement_charge=['Rx!H']) @@ -728,20 +769,20 @@ def get_features(self): ATOMTYPES['Ar'].set_actions(increment_bond=[], decrement_bond=[], form_bond=[], break_bond=[], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) ATOMTYPES['C'].set_actions(increment_bond=['C'], decrement_bond=['C'], form_bond=['C'], break_bond=['C'], increment_radical=['C'], decrement_radical=['C'], increment_lone_pair=['C'], decrement_lone_pair=['C'],increment_charge=[], decrement_charge=[]) -ATOMTYPES['Ca'].set_actions(increment_bond=[], decrement_bond=[], form_bond=[], break_bond=[], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=['C2s'],increment_charge=[], decrement_charge=[]) -ATOMTYPES['Cs'].set_actions(increment_bond=['Cd', 'CO', 'CS'], decrement_bond=[], form_bond=['Cs', 'Csc'], break_bond=['Cs'], increment_radical=['Cs'], decrement_radical=['Cs'], increment_lone_pair=['C2s'], decrement_lone_pair=['C2s'],increment_charge=[], decrement_charge=[]) -ATOMTYPES['Csc'].set_actions(increment_bond=['Cdc'], decrement_bond=[], form_bond=['Csc'], break_bond=['Csc', 'Cs'], increment_radical=['Csc'], decrement_radical=['Csc'], increment_lone_pair=['C2sc'], decrement_lone_pair=['C2sc'],increment_charge=[], decrement_charge=[]) -ATOMTYPES['Cd'].set_actions(increment_bond=['Cdd', 'Ct', 'C2tc'], decrement_bond=['Cs'], form_bond=['Cd', 'Cdc'], break_bond=['Cd'], increment_radical=['Cd'], decrement_radical=['Cd'], increment_lone_pair=['C2d'], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) -ATOMTYPES['Cdc'].set_actions(increment_bond=[], decrement_bond=['Csc'], form_bond=['Cdc'], break_bond=['Cdc', 'Cd', 'CO', 'CS'], increment_radical=['Cdc'], decrement_radical=['Cdc'], increment_lone_pair=['C2dc'], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) -ATOMTYPES['CO'].set_actions(increment_bond=['Cdd', 'C2tc'], decrement_bond=['Cs'], form_bond=['CO', 'Cdc'], break_bond=['CO'], increment_radical=['CO'], decrement_radical=['CO'], increment_lone_pair=['C2d'], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) -ATOMTYPES['CS'].set_actions(increment_bond=['Cdd', 'C2tc'], decrement_bond=['Cs'], form_bond=['CS', 'Cdc'], break_bond=['CS'], increment_radical=['CS'], decrement_radical=['CS'], increment_lone_pair=['C2d'], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) -ATOMTYPES['Cdd'].set_actions(increment_bond=[], decrement_bond=['Cd', 'CO', 'CS'], form_bond=[], break_bond=[], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) -ATOMTYPES['Ct'].set_actions(increment_bond=['Cq'], decrement_bond=['Cd', 'CO', 'CS'], form_bond=['Ct'], break_bond=['Ct'], increment_radical=['Ct'], decrement_radical=['Ct'], increment_lone_pair=['C2tc'], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) +ATOMTYPES['Car'].set_actions(increment_bond=[], decrement_bond=[], form_bond=[], break_bond=[], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=['C2s'],increment_charge=[], decrement_charge=[]) +ATOMTYPES['Css'].set_actions(increment_bond=['Cdb', 'CO', 'CS'], decrement_bond=[], form_bond=['Css', 'Csc'], break_bond=['Css'], increment_radical=['Css'], decrement_radical=['Css'], increment_lone_pair=['C2s'], decrement_lone_pair=['C2s'],increment_charge=[], decrement_charge=[]) +ATOMTYPES['Csc'].set_actions(increment_bond=['Cdc'], decrement_bond=[], form_bond=['Csc'], break_bond=['Csc', 'Css'], increment_radical=['Csc'], decrement_radical=['Csc'], increment_lone_pair=['C2sc'], decrement_lone_pair=['C2sc'],increment_charge=[], decrement_charge=[]) +ATOMTYPES['Cdb'].set_actions(increment_bond=['Cdd', 'Ct', 'C2tc'], decrement_bond=['Css'], form_bond=['Cdb', 'Cdc'], break_bond=['Cdb'], increment_radical=['Cdb'], decrement_radical=['Cdb'], increment_lone_pair=['C2d'], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) +ATOMTYPES['Cdc'].set_actions(increment_bond=[], decrement_bond=['Csc'], form_bond=['Cdc'], break_bond=['Cdc', 'Cdb', 'CO', 'CS'], increment_radical=['Cdc'], decrement_radical=['Cdc'], increment_lone_pair=['C2dc'], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) +ATOMTYPES['CO'].set_actions(increment_bond=['Cdd', 'C2tc'], decrement_bond=['Css'], form_bond=['CO', 'Cdc'], break_bond=['CO'], increment_radical=['CO'], decrement_radical=['CO'], increment_lone_pair=['C2d'], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) +ATOMTYPES['CS'].set_actions(increment_bond=['Cdd', 'C2tc'], decrement_bond=['Css'], form_bond=['CS', 'Cdc'], break_bond=['CS'], increment_radical=['CS'], decrement_radical=['CS'], increment_lone_pair=['C2d'], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) +ATOMTYPES['Cdd'].set_actions(increment_bond=[], decrement_bond=['Cdb', 'CO', 'CS'], form_bond=[], break_bond=[], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) +ATOMTYPES['Ct'].set_actions(increment_bond=['Cq'], decrement_bond=['Cdb', 'CO', 'CS'], form_bond=['Ct'], break_bond=['Ct'], increment_radical=['Ct'], decrement_radical=['Ct'], increment_lone_pair=['C2tc'], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) ATOMTYPES['Cb'].set_actions(increment_bond=['Cbf'], decrement_bond=[], form_bond=['Cb'], break_bond=['Cb'], increment_radical=['Cb'], decrement_radical=['Cb'], increment_lone_pair=[], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) ATOMTYPES['Cbf'].set_actions(increment_bond=[], decrement_bond=['Cb'], form_bond=[], break_bond=['Cb'], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) -ATOMTYPES['C2s'].set_actions(increment_bond=['C2d'], decrement_bond=[], form_bond=['C2s'], break_bond=['C2s'], increment_radical=['C2s'], decrement_radical=['C2s'], increment_lone_pair=['Ca'], decrement_lone_pair=['Cs'],increment_charge=[], decrement_charge=[]) -ATOMTYPES['C2sc'].set_actions(increment_bond=['C2dc'], decrement_bond=[], form_bond=['C2sc'], break_bond=['C2sc'], increment_radical=['C2sc'], decrement_radical=['C2sc'], increment_lone_pair=[], decrement_lone_pair=['Cs'],increment_charge=[], decrement_charge=[]) -ATOMTYPES['C2d'].set_actions(increment_bond=['C2tc'], decrement_bond=['C2s'], form_bond=['C2dc'], break_bond=[], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=['Cd', 'CO', 'CS'],increment_charge=[], decrement_charge=[]) +ATOMTYPES['C2s'].set_actions(increment_bond=['C2d'], decrement_bond=[], form_bond=['C2s'], break_bond=['C2s'], increment_radical=['C2s'], decrement_radical=['C2s'], increment_lone_pair=['Car'], decrement_lone_pair=['Css'],increment_charge=[], decrement_charge=[]) +ATOMTYPES['C2sc'].set_actions(increment_bond=['C2dc'], decrement_bond=[], form_bond=['C2sc'], break_bond=['C2sc'], increment_radical=['C2sc'], decrement_radical=['C2sc'], increment_lone_pair=[], decrement_lone_pair=['Css'],increment_charge=[], decrement_charge=[]) +ATOMTYPES['C2d'].set_actions(increment_bond=['C2tc'], decrement_bond=['C2s'], form_bond=['C2dc'], break_bond=[], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=['Cdb', 'CO', 'CS'],increment_charge=[], decrement_charge=[]) ATOMTYPES['C2dc'].set_actions(increment_bond=[], decrement_bond=['C2sc'], form_bond=[], break_bond=['C2d'], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=['Cdc'],increment_charge=[], decrement_charge=[]) ATOMTYPES['C2tc'].set_actions(increment_bond=[], decrement_bond=['C2d'], form_bond=[], break_bond=[], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=['Ct'], increment_charge=[], decrement_charge=[]) ATOMTYPES['Cq'].set_actions(increment_bond=[], decrement_bond=['Ct'], form_bond=[], break_bond=[], increment_radical=[], decrement_radical=[], increment_lone_pair=[], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) @@ -848,9 +889,9 @@ def get_features(self): ATOMTYPES['F1s'].set_actions(increment_bond=[], decrement_bond=[], form_bond=['F1s'], break_bond=['F1s'], increment_radical=['F1s'], decrement_radical=['F1s'], increment_lone_pair=[], decrement_lone_pair=[], increment_charge=[], decrement_charge=[]) # these are ordered in priority of picking if a more general atomtype is encountered -allElements = ['H', 'C', 'O', 'N', 'S', 'P', 'Si', 'F', 'Cl', 'Br', 'I', 'Li', 'Ne', 'Ar', 'He', 'X', 'e', ] +allElements = ['H', 'C', 'O', 'N', 'S', 'P', 'Si', 'F', 'Cl', 'Br', 'I', 'Li', 'Ne', 'Ar', 'He', 'X', 'e', ] + [x.symbol for x in surface_elements] # list of elements that do not have more specific atomTypes -nonSpecifics = ['He', 'Ne', 'Ar', 'e'] +nonSpecifics = ['He', 'Ne', 'Ar', 'e'] + [x.symbol for x in surface_elements] for atomtype in ATOMTYPES.values(): for items in [atomtype.generic, atomtype.specific, diff --git a/rmgpy/molecule/fragment.py b/rmgpy/molecule/fragment.py index 8b6c92d51dd..8a5eac83578 100644 --- a/rmgpy/molecule/fragment.py +++ b/rmgpy/molecule/fragment.py @@ -80,20 +80,23 @@ def __repr__(self): def symbol(self): return self.name - def is_specific_case_of(self, other): + def is_specific_case_of(self, other, check_labels=False): """ Return ``True`` if `self` is a specific case of `other`, or ``False`` otherwise. At this moment, this is the same as the :math:`equivalent()`. """ - return self.equivalent(other) + return self.equivalent(other, check_labels=check_labels) - def equivalent(self, other, strict=True): + def equivalent(self, other, strict=True, check_labels=False): """ Return ``True`` if `other` is indistinguishable from this CuttingLabel, or ``False`` otherwise. If `other` is an :class:`CuttingLabel` object, then all - attributes must match exactly. + attributes must match exactly. If ``check_labels`` is ``True``, the + `label` attributes must also match. """ if isinstance(other, CuttingLabel): + if check_labels and self.label != other.label: + return False return self.name == other.name else: return False @@ -247,7 +250,7 @@ def get_radical_count(self): return radicals def is_subgraph_isomorphic( - self, other, initial_map=None, generate_initial_map=False, save_order=False + self, other, initial_map=None, generate_initial_map=False, save_order=False, check_labels=False ): """ Fragment's subgraph isomorphism check is done by first creating @@ -303,15 +306,15 @@ def is_subgraph_isomorphic( for i, key in enumerate(keys): initial_map[key] = atmlist[i] if self.is_mapping_valid( - other, initial_map, equivalent=False + other, initial_map, equivalent=False, strict=True, check_labels=check_labels ) and Graph.is_subgraph_isomorphic( - self, other, initial_map, save_order=save_order + self, other, initial_map, save_order=save_order, check_labels=check_labels ): return True else: return False else: - if not self.is_mapping_valid(other, initial_map, equivalent=False): + if not self.is_mapping_valid(other, initial_map, equivalent=False, strict=True, check_labels=check_labels): return False # Do the isomorphism comparison @@ -322,7 +325,7 @@ def is_subgraph_isomorphic( repr_mol_vertex = mapping[fragment_vertex] new_initial_map[repr_mol_vertex] = initial_map[fragment_vertex] - result = Graph.is_subgraph_isomorphic(self.mol_repr, other, new_initial_map) + result = Graph.is_subgraph_isomorphic(self.mol_repr, other, new_initial_map, check_labels=check_labels) return result def calculate_cp0(self): diff --git a/rmgpy/molecule/graph.pxd b/rmgpy/molecule/graph.pxd index 26a4dac3e4b..832fc7c13d7 100644 --- a/rmgpy/molecule/graph.pxd +++ b/rmgpy/molecule/graph.pxd @@ -40,9 +40,9 @@ cdef class Vertex(object): cpdef Vertex copy(self) - cpdef bint equivalent(self, Vertex other, bint strict=?) except -2 + cpdef bint equivalent(self, Vertex other, bint strict=?, bint check_labels=?) except -2 - cpdef bint is_specific_case_of(self, Vertex other) except -2 + cpdef bint is_specific_case_of(self, Vertex other, bint check_labels=?) except -2 cpdef reset_connectivity_values(self) @@ -110,13 +110,17 @@ cdef class Graph(object): cpdef restore_vertex_order(self) - cpdef bint is_isomorphic(self, Graph other, dict initial_map=?, bint generate_initial_map=?, bint save_order=?, bint strict=?) except -2 + cpdef bint is_isomorphic(self, Graph other, dict initial_map=?, bint generate_initial_map=?, bint save_order=?, bint strict=?, bint check_labels=?) except -2 - cpdef list find_isomorphism(self, Graph other, dict initial_map=?, bint save_order=?, bint strict=?) + cpdef list find_isomorphism(self, Graph other, dict initial_map=?, bint save_order=?, bint strict=?, bint check_labels=?) - cpdef bint is_subgraph_isomorphic(self, Graph other, dict initial_map=?, bint save_order=?) except -2 + cpdef bint is_subgraph_isomorphic(self, Graph other, dict initial_map=?, bint save_order=?, bint check_labels=?) except -2 - cpdef list find_subgraph_isomorphisms(self, Graph other, dict initial_map=?, bint save_order=?) + cpdef list find_subgraph_isomorphisms(self, Graph other, dict initial_map=?, bint save_order=?, bint check_labels=?) + + cpdef bint is_intersection_isomorphic(self, Graph other, dict initial_map=?, bint save_order=?, bint check_labels=?) except -2 + + cpdef list find_intersection_isomorphisms(self, Graph other, dict initial_map=?, bint save_order=?, bint check_labels=?) cpdef bint is_cyclic(self) except -2 @@ -140,6 +144,8 @@ cdef class Graph(object): cpdef list get_largest_ring(self, Vertex vertex) - cpdef bint is_mapping_valid(self, Graph other, dict mapping, bint equivalent=?, bint strict=?) except -2 + cpdef bint is_mapping_valid(self, Graph other, dict mapping, bint equivalent=?, bint strict=?, bint check_labels=?) except -2 + + cpdef bint has_same_labels(self, Graph other, list ignore_labels=?) except -2 cpdef list get_edges_in_cycle(self, list vertices, bint sort=?) diff --git a/rmgpy/molecule/graph.pyx b/rmgpy/molecule/graph.pyx index 9d958f18f31..4b2a45df2d4 100644 --- a/rmgpy/molecule/graph.pyx +++ b/rmgpy/molecule/graph.pyx @@ -95,19 +95,23 @@ cdef class Vertex(object): new = Vertex() return new - cpdef bint equivalent(self, Vertex other, bint strict=True) except -2: + cpdef bint equivalent(self, Vertex other, bint strict=True, bint check_labels=False) except -2: """ Return :data:`True` if two vertices `self` and `other` are semantically equivalent, or :data:`False` if not. You should reimplement this function in a derived class if your vertices have semantic information. + If `check_labels` is ``True``, subclasses with a `label` attribute + should also require that the labels match. """ return True - cpdef bint is_specific_case_of(self, Vertex other) except -2: + cpdef bint is_specific_case_of(self, Vertex other, bint check_labels=False) except -2: """ Return ``True`` if `self` is semantically more specific than `other`, or ``False`` if not. You should reimplement this function in a derived - class if your edges have semantic information. + class if your edges have semantic information. If `check_labels` is + ``True``, subclasses with a `label` attribute should also require that + the labels match. """ return True @@ -499,7 +503,7 @@ cdef class Graph(object): else: self.vertices = self.ordered_vertices - cpdef bint is_isomorphic(self, Graph other, dict initial_map=None, bint generate_initial_map=False, bint save_order=False, bint strict=True) except -2: + cpdef bint is_isomorphic(self, Graph other, dict initial_map=None, bint generate_initial_map=False, bint save_order=False, bint strict=True, bint check_labels=False) except -2: """ Returns :data:`True` if two graphs are isomorphic and :data:`False` otherwise. Uses the VF2 algorithm of Vento and Foggia. @@ -509,6 +513,7 @@ cdef class Graph(object): generate_initial_map (bool, optional): if ``True``, initialize map by pairing atoms with same labels save_order (bool, optional): if ``True``, reset atom order after performing atom isomorphism strict (bool, optional): if ``False``, perform isomorphism ignoring electrons + check_labels (bool, optional): if ``True``, atoms only match if their `label` attributes match """ if generate_initial_map: initial_map = dict() @@ -520,12 +525,12 @@ cdef class Graph(object): break else: return False - if not self.is_mapping_valid(other, initial_map, equivalent=True): + if not self.is_mapping_valid(other, initial_map, equivalent=True, strict=True, check_labels=check_labels): return False - return vf2.is_isomorphic(self, other, initial_map, save_order=save_order, strict=strict) + return vf2.is_isomorphic(self, other, initial_map, save_order=save_order, strict=strict, check_labels=check_labels) - cpdef list find_isomorphism(self, Graph other, dict initial_map=None, bint save_order=False, bint strict=True): + cpdef list find_isomorphism(self, Graph other, dict initial_map=None, bint save_order=False, bint strict=True, bint check_labels=False): """ Returns :data:`True` if `other` is subgraph isomorphic and :data:`False` otherwise, and the matching mapping. @@ -535,24 +540,41 @@ cdef class Graph(object): initial_map (dict, optional): initial atom mapping to use save_order (bool, optional): if ``True``, reset atom order after performing atom isomorphism strict (bool, optional): if ``False``, perform isomorphism ignoring electrons + check_labels (bool, optional): if ``True``, atoms only match if their `label` attributes match """ - return vf2.find_isomorphism(self, other, initial_map, save_order=save_order, strict=strict) + return vf2.find_isomorphism(self, other, initial_map, save_order=save_order, strict=strict, check_labels=check_labels) - cpdef bint is_subgraph_isomorphic(self, Graph other, dict initial_map=None, bint save_order=False) except -2: + cpdef bint is_subgraph_isomorphic(self, Graph other, dict initial_map=None, bint save_order=False, bint check_labels=False) except -2: """ Returns :data:`True` if `other` is subgraph isomorphic and :data:`False` otherwise. Uses the VF2 algorithm of Vento and Foggia. """ - return vf2.is_subgraph_isomorphic(self, other, initial_map, save_order=save_order) + return vf2.is_subgraph_isomorphic(self, other, initial_map, save_order=save_order, check_labels=check_labels) - cpdef list find_subgraph_isomorphisms(self, Graph other, dict initial_map=None, bint save_order=False): + cpdef list find_subgraph_isomorphisms(self, Graph other, dict initial_map=None, bint save_order=False, bint check_labels=False): """ Returns :data:`True` if `other` is subgraph isomorphic and :data:`False` otherwise. Also returns the lists all of valid mappings. Uses the VF2 algorithm of Vento and Foggia. """ - return vf2.find_subgraph_isomorphisms(self, other, initial_map, save_order=save_order) + return vf2.find_subgraph_isomorphisms(self, other, initial_map, save_order=save_order, check_labels=check_labels) + + cpdef bint is_intersection_isomorphic(self, Graph other, dict initial_map=None, bint save_order=False, bint check_labels=False) except -2: + """ + Returns :data:`True` if `other` is intersection isomorphic and :data:`False` + otherwise. Uses the VF2 algorithm of Vento and Foggia. + """ + return vf2.is_intersection_isomorphic(self, other, initial_map, save_order=save_order, check_labels=check_labels) + + cpdef list find_intersection_isomorphisms(self, Graph other, dict initial_map=None, bint save_order=False, bint check_labels=False): + """ + Returns :data:`True` if `other` is intersection isomorphic and :data:`False` + otherwise. Also returns the lists all of valid mappings. + + Uses the VF2 algorithm of Vento and Foggia. + """ + return vf2.find_intersection_isomorphisms(self, other, initial_map, save_order=save_order, check_labels=check_labels) cpdef bint is_cyclic(self) except -2: """ @@ -838,14 +860,16 @@ cdef class Graph(object): longest_cycle = cycle return longest_cycle - cpdef bint is_mapping_valid(self, Graph other, dict mapping, bint equivalent=True, bint strict=True) except -2: + cpdef bint is_mapping_valid(self, Graph other, dict mapping, bint equivalent=True, bint strict=True, bint check_labels=False) except -2: """ Check that a proposed `mapping` of vertices from `self` to `other` is valid by checking that the vertices and edges involved in the mapping are mutually equivalent. If equivalent is ``True`` it checks if atoms and edges are equivalent, if ``False`` it checks if they are specific cases of each other. If strict is ``True``, electrons - and bond orders are considered, and ignored if ``False``. + and bond orders are considered, and ignored if ``False``. If + check_labels is ``True``, atoms only match if their `label` + attributes also match. """ cdef Vertex vertex1, vertex2 cdef list vertices1, vertices2 @@ -855,10 +879,10 @@ cdef class Graph(object): # Check that the mapped pairs of vertices compare True for vertex1, vertex2 in mapping.items(): if equivalent: - if not vertex1.equivalent(vertex2, strict=strict): + if not vertex1.equivalent(vertex2, strict=strict, check_labels=check_labels): return False else: - if not vertex1.is_specific_case_of(vertex2): + if not vertex1.is_specific_case_of(vertex2, check_labels=check_labels): return False # Check that any edges connected mapped vertices are equivalent @@ -890,6 +914,36 @@ cdef class Graph(object): # mapping is valid return True + cpdef bint has_same_labels(self, Graph other, list ignore_labels=None) except -2: + """ + Returns ``True`` if `self` and `other` have the same labels on + their vertices, with the same number of vertices bearing each + label (i.e. the multisets of vertex labels are equal). Vertices + without a label (an empty or unset `label` attribute) are ignored. + Returns ``False`` otherwise. + + If `ignore_labels` is given, vertices bearing any of those labels + are excluded from the comparison entirely. + """ + cdef dict labels1, labels2 + cdef set skip + + skip = set(ignore_labels) if ignore_labels else set() + + labels1 = {} + for vertex in self.vertices: + label = vertex.label + if label and label not in skip: + labels1[label] = labels1.get(label, 0) + 1 + + labels2 = {} + for vertex in other.vertices: + label = vertex.label + if label and label not in skip: + labels2[label] = labels2.get(label, 0) + 1 + + return labels1 == labels2 + cpdef list get_edges_in_cycle(self, list vertices, bint sort=False): """ For a given list of atoms comprising a ring, return the set of bonds diff --git a/rmgpy/molecule/group.pxd b/rmgpy/molecule/group.pxd index 8bb1d43e0bd..607527ecc52 100644 --- a/rmgpy/molecule/group.pxd +++ b/rmgpy/molecule/group.pxd @@ -74,9 +74,11 @@ cdef class GroupAtom(Vertex): cpdef apply_action(self, list action) - cpdef bint equivalent(self, Vertex other, bint strict=?) except -2 + cpdef bint equivalent(self, Vertex other, bint strict=?, bint check_labels=?) except -2 - cpdef bint is_specific_case_of(self, Vertex other) except -2 + cpdef bint is_specific_case_of(self, Vertex other, bint check_labels=?) except -2 + + cpdef bint has_intersection_with(self, Vertex other, bint check_labels=?) except -2 cpdef bint is_surface_site(self) except -2 @@ -133,6 +135,8 @@ cdef class GroupBond(Edge): cpdef bint is_specific_case_of(self, Edge other) except -2 + cpdef bint has_intersection_with(self, Edge other) except -2 + cpdef make_bond(self, mol.Molecule molecule, mol.Atom atom1, mol.Atom atom2) ################################################################################ @@ -190,15 +194,19 @@ cdef class Group(Graph): cpdef update_charge(self) - cpdef bint is_isomorphic(self, Graph other, dict initial_map=?, bint generate_initial_map=?, bint save_order=?, bint strict=?) except -2 + cpdef bint is_isomorphic(self, Graph other, dict initial_map=?, bint generate_initial_map=?, bint save_order=?, bint strict=?, bint check_labels=?) except -2 - cpdef list find_isomorphism(self, Graph other, dict initial_map=?, bint save_order=?, bint strict=?) + cpdef list find_isomorphism(self, Graph other, dict initial_map=?, bint save_order=?, bint strict=?, bint check_labels=?) - cpdef bint is_subgraph_isomorphic(self, Graph other, dict initial_map=?, bint generate_initial_map=?, bint save_order=?) except -2 + cpdef bint is_subgraph_isomorphic(self, Graph other, dict initial_map=?, bint generate_initial_map=?, bint save_order=?, bint check_labels=?) except -2 - cpdef list find_subgraph_isomorphisms(self, Graph other, dict initial_map=?, bint save_order=?) - - cpdef bint is_identical(self, Graph other, bint save_order=?) + cpdef list find_subgraph_isomorphisms(self, Graph other, dict initial_map=?, bint save_order=?, bint check_labels=?) + + cpdef bint is_intersection_isomorphic(self, Graph other, dict initial_map=?, bint generate_initial_map=?, bint save_order=?, bint check_labels=?) except -2 + + cpdef list find_intersection_isomorphisms(self, Graph other, dict initial_map=?, bint save_order=?, bint check_labels=?) + + cpdef bint is_identical(self, Graph other, bint save_order=?, bint check_labels=?) cpdef bint is_surface_site(self) except -2 diff --git a/rmgpy/molecule/group.py b/rmgpy/molecule/group.py index 85ebf255402..97f510e7c39 100644 --- a/rmgpy/molecule/group.py +++ b/rmgpy/molecule/group.py @@ -491,12 +491,14 @@ def apply_action(self, action): else: raise ActionError('Unable to update GroupAtom: Invalid action {0}".'.format(action)) - def equivalent(self, other, strict=True): + def equivalent(self, other, strict=True, check_labels=False): """ Returns ``True`` if `other` is equivalent to `self` or ``False`` if not, where `other` can be either an :class:`Atom` or an :class:`GroupAtom` object. When comparing two :class:`GroupAtom` objects, this function - respects wildcards, e.g. ``R!H`` is equivalent to ``C``. + respects wildcards, e.g. ``R!H`` is equivalent to ``C``. If + ``check_labels`` is ``True``, the atoms must also have matching + `label` attributes. """ cython.declare(group=GroupAtom) @@ -506,9 +508,12 @@ def equivalent(self, other, strict=True): # Let the equivalent method of other handle it # We expect self to be an Atom object, but can't test for it here # because that would create an import cycle - return other.equivalent(self) + return other.equivalent(self, strict=True, check_labels=check_labels) group = other + if check_labels and self.label != group.label: + return False + cython.declare(atomType1=AtomType, atomtype2=AtomType, radical1=cython.short, radical2=cython.short, lp1=cython.short, lp2=cython.short, charge1=cython.short, charge2=cython.short) # Compare two atom groups for equivalence @@ -582,6 +587,12 @@ def equivalent(self, other, strict=True): else: return False # Other properties must have an equivalent in other (and vice versa) + if 'Ncoord' in self.props and 'Ncoord' in group.props: + for cn in self.props['Ncoord']: + for cn2 in group.props['Ncoord']: + if cn == cn2: break + else: + return False # Absence of the 'inRing' prop indicates a wildcard if 'inRing' in self.props and 'inRing' in group.props: if self.props['inRing'] != group.props['inRing']: @@ -589,20 +600,25 @@ def equivalent(self, other, strict=True): # Otherwise the two atom groups are equivalent return True - def is_specific_case_of(self, other): + def is_specific_case_of(self, other, check_labels=False): """ Returns ``True`` if `self` is the same as `other` or is a more specific case of `other`. Returns ``False`` if some of `self` is not - included in `other` or they are mutually exclusive. + included in `other` or they are mutually exclusive. If + ``check_labels`` is ``True``, the atoms must also have matching + `label` attributes. """ cython.declare(group=GroupAtom) if not isinstance(other, GroupAtom): # Let the is_specific_case_of method of other handle it # We expect self to be an Atom object, but can't test for it here # because that would create an import cycle - return other.is_specific_case_of(self) + return other.is_specific_case_of(self, check_labels=check_labels) group = other + if check_labels and self.label != group.label: + return False + cython.declare(atomType1=AtomType, atomtype2=AtomType, radical1=cython.short, radical2=cython.short, lp1=cython.short, lp2=cython.short, charge1=cython.short, charge2=cython.short, site1=str, site2=str, morphology1=str, morphology2=str) @@ -663,6 +679,14 @@ def is_specific_case_of(self, other): else: if group.morphology: return False # Other properties must have an equivalent in other + if 'Ncoord' in self.props and 'Ncoord' in group.props: + for cn in self.props['Ncoord']: + for cn2 in group.props['Ncoord']: + if cn == cn2: break + else: + return False + elif 'Ncoord' not in self.props and 'Ncoord' in group.props: + return False # Absence of the 'inRing' prop indicates a wildcard if 'inRing' in self.props and 'inRing' in group.props: if self.props['inRing'] != group.props['inRing']: @@ -672,6 +696,70 @@ def is_specific_case_of(self, other): # Otherwise self is in fact a specific case of other return True + def has_intersection_with(self, other, check_labels=False): + """ + Returns ``True`` if `self` and `other` could correspond to the same realized atom + ``False`` if not + """ + cython.declare(group=GroupAtom) + group = other + + cython.declare(atomType1=AtomType, atomtype2=AtomType, radical1=cython.short, radical2=cython.short, + lp1=cython.short, lp2=cython.short, charge1=cython.short, charge2=cython.short, + site1=str, site2=str, morphology1=str, morphology2=str) + # Compare two atom groups for intersection + breaking = False + for atomType1 in self.atomtype: + for atomType2 in group.atomtype: + if atomType1.has_intersection_with(atomType2): + breaking = True + break + if breaking: + break + else: + return False + + if check_labels and self.label != other.label: + return False + + if self.radical_electrons and group.radical_electrons: + if set(self.radical_electrons).isdisjoint(group.radical_electrons): + return False + + if self.lone_pairs and group.lone_pairs: + if set(self.lone_pairs).isdisjoint(group.lone_pairs): + return False + + if self.charge and group.charge: + if set(self.charge).isdisjoint(group.charge): + return False + + if self.site and group.site: + if set(self.site).isdisjoint(group.site): + return False + + if self.morphology and group.morphology: + if set(self.morphology).isdisjoint(group.morphology): + return False + + # Absence of the 'inRing' prop indicates a wildcard + if 'inRing' in self.props and 'inRing' in group.props: + if isinstance(self.props['inRing'], bool) and isinstance(group.props['inRing'], bool): + if self.props['inRing'] != group.props['inRing']: + return False + elif isinstance(self.props['inRing'], bool) and isinstance(group.props['inRing'], list): + if self.props['inRing'] not in group.props['inRing']: + return False + elif isinstance(self.props['inRing'], list) and isinstance(group.props['inRing'], bool): + if group.props['inRing'] not in self.props['inRing']: + return False + else: # both lists + if set(self.props['inRing']).isdisjoint(group.props['inRing']): + return False + + # Otherwise an intersection exists + return True + def is_surface_site(self): """ Return ``True`` if the atom represents a surface site or ``False`` if not. @@ -889,7 +977,10 @@ def make_sample_atom(self): # For some reason the default when no lone pairs is set to -100, # Based on git history, it is probably because RDKit requires a number instead of None if new_atom.lone_pairs == -100: - new_atom.lone_pairs = default_lone_pairs[new_atom.symbol] + # Elements without a dedicated atom type (e.g. the generic surface-site + # elements in ``surface_elements``) have no meaningful default lone pair + # count, so fall back to 0. + new_atom.lone_pairs = default_lone_pairs.get(new_atom.symbol, 0) return new_atom @@ -1257,6 +1348,20 @@ def is_specific_case_of(self, other): # Otherwise self is in fact a specific case of other return True + def has_intersection_with(self, other): + """ + Returns ``True`` if `other` and `self` could be the same bond + """ + cython.declare(gb=GroupBond) + gb = other + + cython.declare(order1=float, order2=float) + + if set(self.order).isdisjoint(gb.order): + return False + else: + return True + def make_bond(self, molecule, atom1, atom2): """ Creates a :class: Bond between atom1 and atom2 analogous to self @@ -2070,13 +2175,15 @@ def update_fingerprint(self): if len(atom.radical_electrons) >= 1: self.radicalCount += atom.radical_electrons[0] - def is_isomorphic(self, other, initial_map=None, generate_initial_map=False, save_order=False, strict=True): + def is_isomorphic(self, other, initial_map=None, generate_initial_map=False, save_order=False, strict=True, check_labels=False): """ Returns ``True`` if two graphs are isomorphic and ``False`` otherwise. The `initial_map` attribute can be used to specify a required mapping from `self` to `other` (i.e. the atoms of `self` are the keys, while the atoms of `other` are the values). The `other` parameter must - be a :class:`Group` object, or a :class:`TypeError` is raised. + be a :class:`Group` object, or a :class:`TypeError` is raised. If + ``check_labels`` is ``True``, atoms only match if their `label` + attributes also match. """ if not strict: raise NotImplementedError('There is currently no implementation of the strict argument for Group objects.') @@ -2086,9 +2193,9 @@ def is_isomorphic(self, other, initial_map=None, generate_initial_map=False, sav raise TypeError( 'Got a {0} object for parameter "other", when a Group object is required.'.format(other.__class__)) # Do the isomorphism comparison - return Graph.is_isomorphic(self, other, initial_map, generate_initial_map, save_order=save_order) + return Graph.is_isomorphic(self, other, initial_map, generate_initial_map, save_order=save_order, strict=True, check_labels=check_labels) - def find_isomorphism(self, other, initial_map=None, save_order=False, strict=True): + def find_isomorphism(self, other, initial_map=None, save_order=False, strict=True, check_labels=False): """ Returns ``True`` if `other` is isomorphic and ``False`` otherwise, and the matching mapping. The `initial_map` attribute can be @@ -2096,7 +2203,9 @@ def find_isomorphism(self, other, initial_map=None, save_order=False, strict=Tru atoms of `self` are the keys, while the atoms of `other` are the values). The returned mapping also uses the atoms of `self` for the keys and the atoms of `other` for the values. The `other` parameter must - be a :class:`Group` object, or a :class:`TypeError` is raised. + be a :class:`Group` object, or a :class:`TypeError` is raised. If + ``check_labels`` is ``True``, atoms only match if their `label` + attributes also match. """ if not strict: raise NotImplementedError('There is currently no implementation of the strict argument for Group objects.') @@ -2106,16 +2215,18 @@ def find_isomorphism(self, other, initial_map=None, save_order=False, strict=Tru raise TypeError( 'Got a {0} object for parameter "other", when a Group object is required.'.format(other.__class__)) # Do the isomorphism comparison - return Graph.find_isomorphism(self, other, initial_map, save_order=save_order) + return Graph.find_isomorphism(self, other, initial_map, save_order=save_order, strict=True, check_labels=check_labels) - def is_subgraph_isomorphic(self, other, initial_map=None, generate_initial_map=False, save_order=False): + def is_subgraph_isomorphic(self, other, initial_map=None, generate_initial_map=False, save_order=False, check_labels=False): """ Returns ``True`` if `other` is subgraph isomorphic and ``False`` otherwise. In other words, return ``True`` if self is more specific than other. The `initial_map` attribute can be used to specify a required mapping from `self` to `other` (i.e. the atoms of `self` are the keys, while the atoms of `other` are the values). The `other` parameter must - be a :class:`Group` object, or a :class:`TypeError` is raised. + be a :class:`Group` object, or a :class:`TypeError` is raised. If + ``check_labels`` is ``True``, atoms only match if their `label` + attributes also match. """ cython.declare(group=Group) cython.declare(mult1=cython.short, mult2=cython.short, m1=str, m2=str) @@ -2149,13 +2260,13 @@ def is_subgraph_isomorphic(self, other, initial_map=None, generate_initial_map=F continue for i, key in enumerate(keys): initial_map[key] = atmlist[i] - if (self.is_mapping_valid(other, initial_map, equivalent=False) and - Graph.is_subgraph_isomorphic(self, other, initial_map, save_order=save_order)): + if (self.is_mapping_valid(other, initial_map, equivalent=False, strict=True, check_labels=check_labels) and + Graph.is_subgraph_isomorphic(self, other, initial_map, save_order=save_order, check_labels=check_labels)): return True else: return False else: - if not self.is_mapping_valid(other, initial_map, equivalent=False): + if not self.is_mapping_valid(other, initial_map, equivalent=False, strict=True, check_labels=check_labels): return False if self.multiplicity: @@ -2186,9 +2297,9 @@ def is_subgraph_isomorphic(self, other, initial_map=None, generate_initial_map=F else: if group.facet: return False # Do the isomorphism comparison - return Graph.is_subgraph_isomorphic(self, other, initial_map, save_order=save_order) + return Graph.is_subgraph_isomorphic(self, other, initial_map, save_order=save_order, check_labels=check_labels) - def find_subgraph_isomorphisms(self, other, initial_map=None, save_order=False): + def find_subgraph_isomorphisms(self, other, initial_map=None, save_order=False, check_labels=False): """ Returns ``True`` if `other` is subgraph isomorphic and ``False`` otherwise. In other words, return ``True`` is self is more specific than other. @@ -2198,7 +2309,8 @@ def find_subgraph_isomorphisms(self, other, initial_map=None, save_order=False): atoms of `other` are the values). The returned mappings also use the atoms of `self` for the keys and the atoms of `other` for the values. The `other` parameter must be a :class:`Group` object, or a - :class:`TypeError` is raised. + :class:`TypeError` is raised. If ``check_labels`` is ``True``, atoms + only match if their `label` attributes also match. """ cython.declare(group=Group) cython.declare(mult1=cython.short, mult2=cython.short, m1=str, m2=str) @@ -2242,14 +2354,138 @@ def find_subgraph_isomorphisms(self, other, initial_map=None, save_order=False): return [] # Do the isomorphism comparison - return Graph.find_subgraph_isomorphisms(self, other, initial_map, save_order=save_order) + return Graph.find_subgraph_isomorphisms(self, other, initial_map, save_order=save_order, check_labels=check_labels) + + def is_intersection_isomorphic(self, other, initial_map=None, generate_initial_map=False, save_order=False, check_labels=False): + """ + Returns ``True`` if `other` is intersection isomorphic and ``False`` + otherwise. In other words, return ``True`` if there is an intersection between + graphs matching self and graphs matching other. + The `initial_map` attribute can be used to specify a required + mapping from `self` to `other` (i.e. the atoms of `self` are the keys, + while the atoms of `other` are the values). The `other` parameter must + be a :class:`Group` object, or a :class:`TypeError` is raised. + """ + cython.declare(group=Group) + cython.declare(mult1=cython.short, mult2=cython.short, m1=str, m2=str) + cython.declare(a=GroupAtom, L=list) + # It only makes sense to compare a Group to a Group for subgraph + # isomorphism, so raise an exception if this is not what was requested + if not isinstance(other, Group): + raise TypeError( + 'Got a {0} object for parameter "other", when a Group object is required.'.format(other.__class__)) + + group = other + + if generate_initial_map: + keys = [] + atms = [] + initial_map = dict() + for atom in self.vertices: + if atom.label and atom.label != '': + L = [a for a in other.vertices if a.label == atom.label] + if L == []: + return False + elif len(L) == 1: + initial_map[atom] = L[0] + else: + keys.append(atom) + atms.append(L) + if atms: + for atmlist in itertools.product(*atms): + if len(set(atmlist)) != len(atmlist): + # skip entries that map multiple graph atoms to the same subgraph atom + continue + for i, key in enumerate(keys): + initial_map[key] = atmlist[i] + if (self.is_mapping_valid(other, initial_map, equivalent=False, strict=True, check_labels=check_labels) and + Graph.is_subgraph_isomorphic(self, other, initial_map, save_order=save_order, check_labels=check_labels)): + return True + else: + return False + else: + if not self.is_mapping_valid(other, initial_map, equivalent=False, strict=True, check_labels=check_labels): + return False + + if self.multiplicity and group.multiplicity: + for mult1 in self.multiplicity: + for mult2 in group.multiplicity: + if mult1 == mult2: break + else: + return False + + if self.metal and group.metal: + for m1 in self.metal: + for m2 in group.metal: + if m1 == m2: break + else: + return False + + if self.facet and group.facet: + for m1 in self.facet: + for m2 in group.facet: + if m1 == m2: break + else: + return False + + # Do the isomorphism comparison + return Graph.is_intersection_isomorphic(self, other, initial_map, save_order=save_order, check_labels=check_labels) + + def find_intersection_isomorphisms(self, other, initial_map=None, save_order=False, check_labels=False): + """ + Returns ``True`` if `other` is intersection isomorphic and ``False`` + otherwise. In other words, return ``True`` is the set of graphs + matching self intersects with the graphs matching other. + Also returns the lists all of valid mappings such that self and other can + match (in the sense that the sets of graphs matching self and other intersect). + The `initial_map` attribute can be used to specify a required mapping from + `self` to `other` (i.e. the atoms of `self` are the keys, while the + atoms of `other` are the values). The returned mappings also use the + atoms of `self` for the keys and the atoms of `other` for the values. + The `other` parameter must be a :class:`Group` object, or a + :class:`TypeError` is raised. + """ + cython.declare(group=Group) + cython.declare(mult1=cython.short, mult2=cython.short, m1=str, m2=str) + + # It only makes sense to compare a Group to a Group for subgraph + # isomorphism, so raise an exception if this is not what was requested + if not isinstance(other, Group): + raise TypeError( + 'Got a {0} object for parameter "other", when a Group object is required.'.format(other.__class__)) + group = other + + if self.multiplicity and group.multiplicity: + for mult1 in self.multiplicity: + for mult2 in group.multiplicity: + if mult1 == mult2: break + else: + return [] + + if self.metal and group.metal: + for m1 in self.metal: + for m2 in group.metal: + if m1 == m2: break + else: + return [] + + if self.facet and group.facet: + for m1 in self.facet: + for m2 in group.facet: + if m1 == m2: break + else: + return [] + + # Do the isomorphism comparison + return Graph.find_intersection_isomorphisms(self, other, initial_map, save_order=save_order, check_labels=check_labels) - def is_identical(self, other, save_order=False): + def is_identical(self, other, save_order=False, check_labels=False): """ Returns ``True`` if `other` is identical and ``False`` otherwise. The function `is_isomorphic` respects wildcards, while this function does not, make it more useful for checking groups to groups (as - opposed to molecules to groups) + opposed to molecules to groups). If ``check_labels`` is ``True``, + atoms only match if their `label` attributes also match. """ # It only makes sense to compare a Group to a Group for full # isomorphism, so raise an exception if this is not what was requested @@ -2260,9 +2496,9 @@ def is_identical(self, other, save_order=False): # is the only case where that is true. Therefore # if we do both directions of isSubgraphIsmorphic, we need # to get True twice for it to be identical - if not self.is_subgraph_isomorphic(other, None, save_order=save_order): + if not self.is_subgraph_isomorphic(other, None, save_order=save_order, check_labels=check_labels): return False - elif not other.is_subgraph_isomorphic(self, None, save_order=save_order): + elif not other.is_subgraph_isomorphic(self, None, save_order=save_order, check_labels=check_labels): return False else: return True diff --git a/rmgpy/molecule/molecule.pxd b/rmgpy/molecule/molecule.pxd index 296393740e4..270f38748aa 100644 --- a/rmgpy/molecule/molecule.pxd +++ b/rmgpy/molecule/molecule.pxd @@ -52,9 +52,9 @@ cdef class Atom(Vertex): cdef public int id cdef public dict props - cpdef bint equivalent(self, Vertex other, bint strict=?) except -2 + cpdef bint equivalent(self, Vertex other, bint strict=?, bint check_labels=?) except -2 - cpdef bint is_specific_case_of(self, Vertex other) except -2 + cpdef bint is_specific_case_of(self, Vertex other, bint check_labels=?) except -2 cpdef Vertex copy(self) @@ -253,13 +253,13 @@ cdef class Molecule(Graph): cpdef dict get_element_count(self) - cpdef bint is_isomorphic(self, Graph other, dict initial_map=?, bint generate_initial_map=?, bint save_order=?, bint strict=?) except -2 + cpdef bint is_isomorphic(self, Graph other, dict initial_map=?, bint generate_initial_map=?, bint save_order=?, bint strict=?, bint check_labels=?) except -2 - cpdef list find_isomorphism(self, Graph other, dict initial_map=?, bint save_order=?, bint strict=?) + cpdef list find_isomorphism(self, Graph other, dict initial_map=?, bint save_order=?, bint strict=?, bint check_labels=?) - cpdef bint is_subgraph_isomorphic(self, Graph other, dict initial_map=?, bint generate_initial_map=?, bint save_order=?) except -2 + cpdef bint is_subgraph_isomorphic(self, Graph other, dict initial_map=?, bint generate_initial_map=?, bint save_order=?, bint check_labels=?) except -2 - cpdef list find_subgraph_isomorphisms(self, Graph other, dict initial_map=?, bint save_order=?) + cpdef list find_subgraph_isomorphisms(self, Graph other, dict initial_map=?, bint save_order=?, bint check_labels=?) cpdef bint is_atom_in_cycle(self, Atom atom) except -2 @@ -362,7 +362,7 @@ cdef class Molecule(Graph): cpdef bint atom_ids_valid(self) - cpdef bint is_identical(self, Graph other, bint strict=?) except -2 + cpdef bint is_identical(self, Graph other, bint strict=?, bint check_labels=?) except -2 cpdef dict enumerate_bonds(self) diff --git a/rmgpy/molecule/molecule.py b/rmgpy/molecule/molecule.py index ca405319a67..987ee975c3f 100644 --- a/rmgpy/molecule/molecule.py +++ b/rmgpy/molecule/molecule.py @@ -219,18 +219,21 @@ def sorting_key(self): """Returns a sorting key for comparing Atom objects. Read-only""" return self.element.number, -get_vertex_connectivity_value(self), self.radical_electrons, self.lone_pairs, self.charge - def equivalent(self, other, strict=True): + def equivalent(self, other, strict=True, check_labels=False): """ Return ``True`` if `other` is indistinguishable from this atom, or ``False`` otherwise. If `other` is an :class:`Atom` object, then all attributes except `label` and 'ID' must match exactly. If `other` is an :class:`GroupAtom` object, then the atom must match any of the combinations in the atom pattern. If ``strict`` is ``False``, then only - the element is compared and electrons are ignored. + the element is compared and electrons are ignored. If ``check_labels`` + is ``True``, the atoms must also have matching `label` attributes. """ cython.declare(atom=Atom, ap=gr.GroupAtom) if isinstance(other, Atom): atom = other + if check_labels and self.label != atom.label: + return False if strict: return (self.element is atom.element and self.radical_electrons == atom.radical_electrons @@ -248,6 +251,8 @@ def equivalent(self, other, strict=True): raise NotImplementedError('There is currently no implementation of ' 'the strict argument for Group objects.') ap = other + if check_labels and self.label != ap.label: + return False for a in ap.atomtype: if self.atomtype.equivalent(a): break else: @@ -277,24 +282,31 @@ def equivalent(self, other, strict=True): if self.morphology == morphology: break else: return False + if 'Ncoord' in self.props and 'Ncoord' in ap.props: + if self.props['Ncoord'] != ap.props['Ncoord']: + return False if 'inRing' in self.props and 'inRing' in ap.props: if self.props['inRing'] != ap.props['inRing']: return False return True - def is_specific_case_of(self, other): + def is_specific_case_of(self, other, check_labels=False): """ Return ``True`` if `self` is a specific case of `other`, or ``False`` otherwise. If `other` is an :class:`Atom` object, then this is the same as the :meth:`equivalent()` method. If `other` is an :class:`GroupAtom` object, then the atom must match or be more - specific than any of the combinations in the atom pattern. + specific than any of the combinations in the atom pattern. If + ``check_labels`` is ``True``, the atoms must also have matching + `label` attributes. """ if isinstance(other, Atom): - return self.equivalent(other) + return self.equivalent(other, strict=True, check_labels=check_labels) elif isinstance(other, gr.GroupAtom): cython.declare(atom=gr.GroupAtom, a=AtomType, radical=cython.short, lp=cython.short, charge=cython.short) atom = other + if check_labels and self.label != atom.label: + return False if self.atomtype is None: return False for a in atom.atomtype: @@ -330,6 +342,13 @@ def is_specific_case_of(self, other): if self.morphology == morphology: break else: return False + if 'Ncoord' in self.props and 'Ncoord' in atom.props: + for cn in atom.props['Ncoord']: + if self.props['Ncoord'] == cn: break + else: + return False + elif 'Ncoord' not in self.props and 'Ncoord' in atom.props: + return False if 'inRing' in self.props and 'inRing' in atom.props: if self.props['inRing'] != atom.props['inRing']: return False @@ -592,6 +611,12 @@ def update_charge(self): if self.is_electron(): self.charge = -1 return + if self.element.symbol not in elements.PeriodicSystem.valence_electrons: + # Elements without a dedicated atom type (e.g. the generic surface-site + # elements in ``atomtype.surface_elements``) have no tracked valence + # electron chemistry, so treat them as uncharged. + self.charge = 0 + return valence_electron = elements.PeriodicSystem.valence_electrons[self.element.symbol] order = self.get_total_bond_order() @@ -1356,6 +1381,9 @@ def update(self, log_species=True, raise_atomtype_exception=True, sort_atoms=Tru self.sort_atoms() self.identify_ring_membership() + for atom in self.atoms: + atom.props['Ncoord'] = len(atom.bonds) + def get_formula(self): """ Return the molecular formula for the molecule. @@ -1586,11 +1614,11 @@ def update_atomtypes(self, log_species=True, raise_exception=True): try: atom.atomtype = get_atomtype(atom, atom.edges) except AtomTypeError: - if log_species: + if log_species and raise_exception: logging.error("Could not update atomtypes for this molecule:\n{0}".format(self.to_adjacency_list())) if raise_exception: raise - atom.atomtype = ATOMTYPES['R'] + atom.atomtype = ATOMTYPES['Rx'] def update_multiplicity(self): """ @@ -1665,7 +1693,7 @@ def get_element_count(self): return element_count - def is_isomorphic(self, other, initial_map=None, generate_initial_map=False, save_order=False, strict=True): + def is_isomorphic(self, other, initial_map=None, generate_initial_map=False, save_order=False, strict=True, check_labels=False): """ Returns :data:`True` if two graphs are isomorphic and :data:`False` otherwise. The `initialMap` attribute can be used to specify a required @@ -1679,6 +1707,7 @@ def is_isomorphic(self, other, initial_map=None, generate_initial_map=False, sav generate_initial_map (bool, optional): if ``True``, initialize map by pairing atoms with same labels save_order (bool, optional): if ``True``, reset atom order after performing atom isomorphism strict (bool, optional): if ``False``, perform isomorphism ignoring electrons + check_labels (bool, optional): if ``True``, atoms only match if their `label` attributes match """ # It only makes sense to compare a Molecule to a Molecule for full # isomorphism, so raise an exception if this is not what was requested @@ -1701,14 +1730,14 @@ def is_isomorphic(self, other, initial_map=None, generate_initial_map=False, sav return False # if given an initial map, ensure that it's valid. if initial_map: - if not self.is_mapping_valid(other, initial_map, equivalent=True): + if not self.is_mapping_valid(other, initial_map, equivalent=True, strict=True, check_labels=check_labels): return False # Do the full isomorphism comparison - result = Graph.is_isomorphic(self, other, initial_map, generate_initial_map, save_order=save_order, strict=strict) + result = Graph.is_isomorphic(self, other, initial_map, generate_initial_map, save_order=save_order, strict=strict, check_labels=check_labels) return result - def find_isomorphism(self, other, initial_map=None, save_order=False, strict=True): + def find_isomorphism(self, other, initial_map=None, save_order=False, strict=True, check_labels=False): """ Returns :data:`True` if `other` is isomorphic and :data:`False` otherwise, and the matching mapping. The `initialMap` attribute can be @@ -1722,6 +1751,7 @@ def find_isomorphism(self, other, initial_map=None, save_order=False, strict=Tru initial_map (dict, optional): initial atom mapping to use save_order (bool, optional): if ``True``, reset atom order after performing atom isomorphism strict (bool, optional): if ``False``, perform isomorphism ignoring electrons + check_labels (bool, optional): if ``True``, atoms only match if their `label` attributes match """ # It only makes sense to compare a Molecule to a Molecule for full # isomorphism, so raise an exception if this is not what was requested @@ -1743,10 +1773,10 @@ def find_isomorphism(self, other, initial_map=None, save_order=False, strict=Tru if self.facet != other.facet: return [] # Do the isomorphism comparison - result = Graph.find_isomorphism(self, other, initial_map, save_order=save_order, strict=strict) + result = Graph.find_isomorphism(self, other, initial_map, save_order=save_order, strict=strict, check_labels=check_labels) return result - def is_subgraph_isomorphic(self, other, initial_map=None, generate_initial_map=False, save_order=False): + def is_subgraph_isomorphic(self, other, initial_map=None, generate_initial_map=False, save_order=False, check_labels=False): """ Returns :data:`True` if `other` is subgraph isomorphic and :data:`False` otherwise. The `initial_map` attribute can be used to specify a required @@ -1805,20 +1835,20 @@ def is_subgraph_isomorphic(self, other, initial_map=None, generate_initial_map=F continue for i, key in enumerate(keys): initial_map[key] = atmlist[i] - if (self.is_mapping_valid(other, initial_map, equivalent=False) and - Graph.is_subgraph_isomorphic(self, other, initial_map, save_order=save_order)): + if (self.is_mapping_valid(other, initial_map, equivalent=False, strict=True, check_labels=check_labels) and + Graph.is_subgraph_isomorphic(self, other, initial_map, save_order=save_order, check_labels=check_labels)): return True else: return False else: - if not self.is_mapping_valid(other, initial_map, equivalent=False): + if not self.is_mapping_valid(other, initial_map, equivalent=False, strict=True, check_labels=check_labels): return False # Do the isomorphism comparison - result = Graph.is_subgraph_isomorphic(self, other, initial_map, save_order=save_order) + result = Graph.is_subgraph_isomorphic(self, other, initial_map, save_order=save_order, check_labels=check_labels) return result - def find_subgraph_isomorphisms(self, other, initial_map=None, save_order=False): + def find_subgraph_isomorphisms(self, other, initial_map=None, save_order=False, check_labels=False): """ Returns :data:`True` if `other` is subgraph isomorphic and :data:`False` otherwise. Also returns the lists all of valid mappings. The @@ -1860,7 +1890,7 @@ def find_subgraph_isomorphisms(self, other, initial_map=None, save_order=False): return [] # Do the isomorphism comparison - result = Graph.find_subgraph_isomorphisms(self, other, initial_map, save_order=save_order) + result = Graph.find_subgraph_isomorphisms(self, other, initial_map, save_order=save_order, check_labels=check_labels) return result def is_atom_in_cycle(self, atom): @@ -1956,6 +1986,9 @@ def from_adjacency_list(self, adjlist, saturate_h=False, raise_atomtype_exceptio if not self.is_electron(): self.identify_ring_membership() + for atom in self.atoms: + atom.props['Ncoord'] = len(atom.bonds) + # Check if multiplicity is possible n_rad = self.get_radical_count() multiplicity = self.multiplicity @@ -2455,7 +2488,8 @@ def update_lone_pairs(self): """ cython.declare(atom1=Atom, order=cython.double) for atom1 in self.vertices: - if atom1.is_hydrogen() or atom1.is_surface_site() or atom1.is_electron() or atom1.is_lithium(): + if (atom1.is_hydrogen() or atom1.is_surface_site() or atom1.is_electron() or atom1.is_lithium() + or atom1.element.symbol not in elements.PeriodicSystem.valence_electrons): atom1.lone_pairs = 0 else: order = atom1.get_total_bond_order() @@ -2571,6 +2605,7 @@ def to_group(self): label=atom.label, site=[atom.site] if atom.site else [], morphology=[atom.morphology] if atom.morphology else [], + props={k: (v if isinstance(v, bool) else [v]) for k, v in atom.props.items()}, ) group = gr.Group(atoms=list(group_atoms.values()), multiplicity=[self.multiplicity], metal=[self.metal] if self.metal else [], @@ -2993,7 +3028,7 @@ def atom_ids_valid(self): return True return False - def is_identical(self, other, strict=True): + def is_identical(self, other, strict=True, check_labels=False): """ Performs isomorphism checking, with the added constraint that atom IDs must match. @@ -3002,6 +3037,7 @@ def is_identical(self, other, strict=True): Returns :data:`True` if two graphs are identical and :data:`False` otherwise. If ``strict=False``, performs the check ignoring electrons and resonance structures. + If ``check_labels`` is ``True``, atoms only match if their `label` attributes also match. """ cython.declare(atom_ids=set, other_ids=set, atom_list=list, other_list=list, mapping=dict) from rmgpy.molecule.fragment import Fragment @@ -3025,7 +3061,7 @@ def is_identical(self, other, strict=True): for atom1, atom2 in zip(atom_list, other_list): mapping[atom1] = atom2 - return self.is_mapping_valid(other, mapping, equivalent=True, strict=strict) + return self.is_mapping_valid(other, mapping, equivalent=True, strict=strict, check_labels=check_labels) else: # The molecules don't have the same set of indices, so they are not identical return False diff --git a/rmgpy/molecule/vf2.pxd b/rmgpy/molecule/vf2.pxd index 3d9df4cbb6c..37b966bb1b0 100644 --- a/rmgpy/molecule/vf2.pxd +++ b/rmgpy/molecule/vf2.pxd @@ -36,20 +36,26 @@ cdef class VF2: cdef dict initial_mapping cdef bint subgraph cdef bint find_all + cdef bint intersection cdef bint strict - + cdef bint check_labels + cdef bint is_match cdef list mapping_list - - cpdef bint is_isomorphic(self, Graph graph1, Graph graph2, dict initial_mapping, bint save_order=?, bint strict=?) except -2 - - cpdef list find_isomorphism(self, Graph graph1, Graph graph2, dict initial_mapping, bint save_order=?, bint strict=?) - cpdef bint is_subgraph_isomorphic(self, Graph graph1, Graph graph2, dict initial_mapping, bint save_order=?) except -2 + cpdef bint is_isomorphic(self, Graph graph1, Graph graph2, dict initial_mapping, bint save_order=?, bint strict=?, bint check_labels=?) except -2 - cpdef list find_subgraph_isomorphisms(self, Graph graph1, Graph graph2, dict initial_mapping, bint save_order=?) - - cdef isomorphism(self, Graph graph1, Graph graph2, dict initial_mapping, bint subgraph, bint find_all, bint save_order=?, bint strict=?) + cpdef list find_isomorphism(self, Graph graph1, Graph graph2, dict initial_mapping, bint save_order=?, bint strict=?, bint check_labels=?) + + cpdef bint is_subgraph_isomorphic(self, Graph graph1, Graph graph2, dict initial_mapping, bint save_order=?, bint check_labels=?) except -2 + + cpdef list find_subgraph_isomorphisms(self, Graph graph1, Graph graph2, dict initial_mapping, bint save_order=?, bint check_labels=?) + + cpdef bint is_intersection_isomorphic(self, Graph graph1, Graph graph2, dict initial_mapping, bint save_order=?, bint check_labels=?) except -2 + + cpdef list find_intersection_isomorphisms(self, Graph graph1, Graph graph2, dict initial_mapping, bint save_order=?, bint check_labels=?) + + cdef isomorphism(self, Graph graph1, Graph graph2, dict initial_mapping, bint subgraph, bint find_all, bint intersection, bint save_order=?, bint strict=?, bint check_labels=?) cdef bint match(self, int call_depth) except -2 diff --git a/rmgpy/molecule/vf2.pyx b/rmgpy/molecule/vf2.pyx index c04c8cd21fb..2059c703b7a 100644 --- a/rmgpy/molecule/vf2.pyx +++ b/rmgpy/molecule/vf2.pyx @@ -63,53 +63,77 @@ cdef class VF2: self.graph2.sort_vertices() cpdef bint is_isomorphic(self, Graph graph1, Graph graph2, dict initial_mapping, bint save_order=False, - bint strict=True) except -2: + bint strict=True, bint check_labels=False) except -2: """ Return ``True`` if graph `graph1` is isomorphic to graph `graph2` with the optional initial mapping `initial_mapping`, or ``False`` otherwise. """ - self.isomorphism(graph1, graph2, initial_mapping, False, False, save_order=save_order, strict=strict) + self.isomorphism(graph1, graph2, initial_mapping, False, False, False, save_order=save_order, strict=strict, + check_labels=check_labels) return self.is_match cpdef list find_isomorphism(self, Graph graph1, Graph graph2, dict initial_mapping, bint save_order=False, - bint strict=True): + bint strict=True, bint check_labels=False): """ Return a list of dicts of all valid isomorphism mappings from graph - `graph1` to graph `graph2` with the optional initial mapping + `graph1` to graph `graph2` with the optional initial mapping `initial_mapping`. If no valid isomorphisms are found, an empty list is returned. """ - self.isomorphism(graph1, graph2, initial_mapping, False, True, save_order=save_order, strict=strict) + self.isomorphism(graph1, graph2, initial_mapping, False, True, False, save_order=save_order, strict=strict, + check_labels=check_labels) return self.mapping_list cpdef bint is_subgraph_isomorphic(self, Graph graph1, Graph graph2, dict initial_mapping, - bint save_order=False) except -2: + bint save_order=False, bint check_labels=False) except -2: """ Return ``True`` if graph `graph1` is subgraph isomorphic to subgraph `graph2` with the optional initial mapping `initial_mapping`, or ``False`` otherwise. """ - self.isomorphism(graph1, graph2, initial_mapping, True, False, save_order) + self.isomorphism(graph1, graph2, initial_mapping, True, False, False, save_order, strict=True, check_labels=check_labels) return self.is_match - cpdef list find_subgraph_isomorphisms(self, Graph graph1, Graph graph2, dict initial_mapping, bint save_order=False): + cpdef list find_subgraph_isomorphisms(self, Graph graph1, Graph graph2, dict initial_mapping, bint save_order=False, + bint check_labels=False): """ Return a list of dicts of all valid subgraph isomorphism mappings from - graph `graph1` to subgraph `graph2` with the optional initial mapping + graph `graph1` to subgraph `graph2` with the optional initial mapping `initial_mapping`. If no valid subgraph isomorphisms are found, an empty list is returned. """ - self.isomorphism(graph1, graph2, initial_mapping, True, True, save_order) + self.isomorphism(graph1, graph2, initial_mapping, True, True, False, save_order, strict=True, check_labels=check_labels) return self.mapping_list - cdef isomorphism(self, Graph graph1, Graph graph2, dict initial_mapping, bint subgraph, bint find_all, - bint save_order=False, bint strict=True): + cpdef bint is_intersection_isomorphic(self, Graph graph1, Graph graph2, dict initial_mapping, + bint save_order=False, bint check_labels=False) except -2: + """ + Return ``True`` if subgraph `graph1` is intersection isomorphic to subgraph + `graph2` with the optional initial mapping `initial_mapping`, or + ``False`` otherwise. + """ + self.isomorphism(graph1, graph2, initial_mapping, False, False, True, save_order=save_order, strict=True, check_labels=check_labels) + return self.is_match + + cpdef list find_intersection_isomorphisms(self, Graph graph1, Graph graph2, dict initial_mapping, bint save_order=False, bint check_labels=False): + """ + Return a list of dicts of all valid intersection isomorphism mappings from + subgraph `graph1` to subgraph `graph2` with the optional initial mapping + `initial_mapping`. If no valid intersection isomorphisms are found, an empty + list is returned. + """ + self.isomorphism(graph1, graph2, initial_mapping, False, True, True, save_order=save_order, strict=True, check_labels=check_labels) + return self.mapping_list + + cdef isomorphism(self, Graph graph1, Graph graph2, dict initial_mapping, bint subgraph, bint find_all, bint intersection, + bint save_order=False, bint strict=True, bint check_labels=False): """ Evaluate the isomorphism relationship between graphs `graph1` and `graph2` with optional initial mapping `initial_mapping`. If `subgraph` is ``True``, `graph2` is treated as a possible subgraph of `graph1`. If `find_all` is ``True``, all isomorphisms are found; otherwise only - the first is found. + the first is found. If `check_labels` is ``True``, vertices only match + if their `label` attributes also match. """ cdef int call_depth, index1, index2 @@ -124,14 +148,16 @@ cdef class VF2: self.initial_mapping = initial_mapping self.subgraph = subgraph self.find_all = find_all + self.intersection = intersection self.strict = strict + self.check_labels = check_labels # Clear previous result self.is_match = False self.mapping_list = [] # Some quick isomorphism checks based on graph sizes - if not self.subgraph and len(graph2.vertices) != len(graph1.vertices): + if not self.intersection and not self.subgraph and len(graph2.vertices) != len(graph1.vertices): # The two graphs don't have the same number of vertices, so they # cannot be isomorphic return @@ -279,7 +305,7 @@ cdef class VF2: cdef Edge edge1, edge2 cdef int term1_count, term2_count, neither1_count, neither2_count - if not self.subgraph: + if not self.subgraph and not self.intersection: # To be feasible the connectivity values must be an exact match if vertex1.connectivity1 != vertex2.connectivity1: return False if vertex1.connectivity2 != vertex2.connectivity2: return False @@ -287,9 +313,11 @@ cdef class VF2: # Semantic check #1: vertex1 and vertex2 must be equivalent if self.subgraph: - if not vertex1.is_specific_case_of(vertex2): return False + if not vertex1.is_specific_case_of(vertex2, check_labels=self.check_labels): return False + elif self.intersection: + if not vertex1.has_intersection_with(vertex2, check_labels=self.check_labels): return False else: - if not vertex1.equivalent(vertex2, strict=self.strict): return False + if not vertex1.equivalent(vertex2, strict=self.strict, check_labels=self.check_labels): return False # Semantic check #2: adjacent vertices to vertex1 and vertex2 that are # already mapped should be connected by equivalent edges @@ -306,12 +334,14 @@ cdef class VF2: edge2 = vertex2.edges[vert2] if self.subgraph: if not edge1.is_specific_case_of(edge2): return False + elif self.intersection: + if not edge1.has_intersection_with(edge2): return False else: if not edge1.equivalent(edge2): return False # There could still be edges in graph1 that aren't in graph2; this is okay # for subgraph matching, but not for exact matching - if not self.subgraph: + if not self.subgraph and not self.intersection: for vert1 in vertex1.edges: if vert1.mapping is not None: if vert1.mapping not in vertex2.edges: @@ -335,24 +365,25 @@ cdef class VF2: # vertex2 that are non-terminals must be equal if self.subgraph: if neither1_count < neither2_count: return False - else: + elif not self.intersection: if neither1_count != neither2_count: return False # Level 1 look-ahead: the number of adjacent vertices of vertex1 and # vertex2 that are terminals must be equal if self.subgraph: if term1_count < term2_count: return False - else: + elif not self.intersection: if term1_count != term2_count: return False # Level 0 look-ahead: all adjacent vertices of vertex2 already in the # mapping must map to adjacent vertices of vertex1 - for vert2 in vertex2.edges: - if vert2.mapping is not None: - if vert2.mapping not in vertex1.edges: return False + if not self.intersection: + for vert2 in vertex2.edges: + if vert2.mapping is not None: + if vert2.mapping not in vertex1.edges: return False # Also, all adjacent vertices of vertex1 already in the mapping must map to # adjacent vertices of vertex2, unless we are subgraph matching - if not self.subgraph: + if not self.subgraph and not self.intersection: for vert1 in vertex1.edges: if vert1.mapping is not None: if vert1.mapping not in vertex2.edges: return False diff --git a/test/database/databaseTest.py b/test/database/databaseTest.py index 5e772bc46b6..f5cbe8baf14 100644 --- a/test/database/databaseTest.py +++ b/test/database/databaseTest.py @@ -105,7 +105,7 @@ def test_kinetics(self): ) with check: - assert self.kinetics_check_cd_atom_type(family_name), "Kinetics family {0}: Cd, CS, CO, and Cdd atomtype used correctly?".format( + assert self.kinetics_check_cd_atom_type(family_name), "Kinetics family {0}: Cdb, CS, CO, and Cdd atomtype used correctly?".format( family_name ) @@ -223,7 +223,7 @@ def test_thermo(self): ) with check: - assert self.general_check_cd_atom_type(group_name, group), "Thermo groups {0}: Cd atomtype used correctly?".format(group_name) + assert self.general_check_cd_atom_type(group_name, group), "Thermo groups {0}: Cdb atomtype used correctly?".format(group_name) with check: assert self.general_check_sample_descends_to_group(group_name, group), "Thermo groups {0}: Entry is accessible?".format(group_name) @@ -283,7 +283,7 @@ def test_solvation(self): ) with check: - assert self.general_check_cd_atom_type(group_name, group), "Solvation groups {0}: Cd atomtype used correctly?".format(group_name) + assert self.general_check_cd_atom_type(group_name, group), "Solvation groups {0}: Cdb atomtype used correctly?".format(group_name) with check: assert self.general_check_sample_descends_to_group(group_name, group), "Solvation groups {0}: Entry is accessible?".format(group_name) @@ -309,7 +309,7 @@ def test_statmech(self): ) with check: - assert self.general_check_cd_atom_type(group_name, group), "Statmech groups {0}: Cd atomtype used correctly?".format(group_name) + assert self.general_check_cd_atom_type(group_name, group), "Statmech groups {0}: Cdb atomtype used correctly?".format(group_name) with check: assert self.general_check_sample_descends_to_group(group_name, group), "Statmech groups {0}: Entry is accessible?".format(group_name) @@ -337,7 +337,7 @@ def test_transport(self): with check: assert self.general_check_cd_atom_type( group_name, group - ), "Transport groups {0}: Cd, CS, CO, and Cdd atomtype used correctly?".format(group_name) + ), "Transport groups {0}: Cdb, CS, CO, and Cdd atomtype used correctly?".format(group_name) with check: assert self.general_check_sample_descends_to_group(group_name, group), "Transport groups {0}: Entry is accessible?".format(group_name) @@ -1079,11 +1079,11 @@ def kinetics_check_num_reactant_and_product(self, family_name): def kinetics_check_cd_atom_type(self, family_name): """ - This test checks that groups containing Cd, CO, CS and Cdd atomtypes are used + This test checks that groups containing Cdb, CO, CS and Cdd atomtypes are used correctly according to their strict definitions """ family = self.database.kinetics.families[family_name] - target_label = ["Cd", "CO", "CS", "Cdd"] + target_label = ["Cdb", "CO", "CS", "Cdd"] target_atom_types = [ATOMTYPES[x] for x in target_label] # ignore product entries that get created from training reactions @@ -1105,10 +1105,10 @@ def kinetics_check_cd_atom_type(self, family_name): for atomtype1 in atom.atomtype: if atomtype1 in target_atom_types: break - # If Cd not found in atomTypes, go to next atom + # If Cdb not found in atomTypes, go to next atom else: continue - # Create list of all the atomTypes that should be present in addition or instead of Cd + # Create list of all the atomTypes that should be present in addition or instead of Cdb correct_atom_list = [] num_of_d_bonds = sum([1 if x.order[0] == "D" and len(x.order) == 1 else 0 for x in atom.bonds.values()]) if num_of_d_bonds == 2: @@ -1130,7 +1130,7 @@ def kinetics_check_cd_atom_type(self, family_name): ( ATOMTYPES[correctAtom] in atom.atomtype, """ -In family {0}, node {1} is missing the atomtype {2} in atom {3} and may be misusing the atomtype Cd, CO, CS, or Cdd. +In family {0}, node {1} is missing the atomtype {2} in atom {3} and may be misusing the atomtype Cdb, CO, CS, or Cdd. The following adjList may have atoms in a different ordering than the input file: {4}""".format( family_name, @@ -1953,10 +1953,10 @@ def general_check_siblings_for_parents(self, group_name, group): def general_check_cd_atom_type(self, group_name, group): """ - This test checks that groups containing Cd, CO, CS and Cdd atomtypes are used + This test checks that groups containing Cdb, CO, CS and Cdd atomtypes are used correctly according to their strict definitions """ - target_label = ["Cd", "CO", "CS", "Cdd"] + target_label = ["Cdb", "CO", "CS", "Cdd"] target_atom_types = [ATOMTYPES[x] for x in target_label] tst = [] for entry_name, entry in group.entries.items(): @@ -1966,7 +1966,7 @@ def general_check_cd_atom_type(self, group_name, group): if atomtype1 in target_atom_types: break else: - # If Cd not found in atomTypes, go to next atom + # If Cdb not found in atomTypes, go to next atom continue # figure out what the correct atomtype is correct_atom_list = [] @@ -1990,7 +1990,7 @@ def general_check_cd_atom_type(self, group_name, group): ( ATOMTYPES[correctAtom] in atom.atomtype, """ -In group {0}, node {1} is missing the atomtype {2} in atom {3} and may be misusing the atomtype Cd, CO, CS, or Cdd. +In group {0}, node {1} is missing the atomtype {2} in atom {3} and may be misusing the atomtype Cdb, CO, CS, or Cdd. The following adjList may have atoms in a different ordering than the input file: {4}""".format( group_name, diff --git a/test/rmgpy/data/baseTest.py b/test/rmgpy/data/baseTest.py index 5469747a1b4..e36f2dde787 100644 --- a/test/rmgpy/data/baseTest.py +++ b/test/rmgpy/data/baseTest.py @@ -57,7 +57,7 @@ def test_match_node_to_structure(self): """ 1 *3 C u1 {2,D} {3,S} 2 C u0 {1,D} - 3 *5 Cd u0 {1,S} {4,D} + 3 *5 Cdb u0 {1,S} {4,D} 4 C u0 {3,D} """ ) @@ -68,7 +68,7 @@ def test_match_node_to_structure(self): """ 1 *3 C u1 {2,D} {3,S} 2 *5 C u0 {1,D} - 3 Cd u0 {1,S} {4,D} + 3 Cdb u0 {1,S} {4,D} 4 C u0 {3,D} """ ) @@ -79,7 +79,7 @@ def test_match_node_to_structure(self): """ 1 *3 C u1 {2,D} {3,S} 2 C u0 {1,D} - 3 Cd u0 {1,S} {4,D} + 3 Cdb u0 {1,S} {4,D} 4 C u0 {3,D} """ ) diff --git a/test/rmgpy/data/thermoTest.py b/test/rmgpy/data/thermoTest.py index f3a26b21ea1..4f3879056f0 100644 --- a/test/rmgpy/data/thermoTest.py +++ b/test/rmgpy/data/thermoTest.py @@ -2091,7 +2091,7 @@ def test_add_poly_ring_correction_thermo_data_from_heuristic_using_highly_unsatu def test_get_bicyclic_correction_thermo_data_from_heuristic1(self): """ Test bicyclic correction estimated properly from heuristic formula - The test molecule "C1=CCC2C1=C2" has a shared atom with Cd atomtype, + The test molecule "C1=CCC2C1=C2" has a shared atom with Cdb atomtype, but in the correction estimation we stil expect the five-member ring part to match Cyclopentene """ diff --git a/test/rmgpy/molecule/adjlistTest.py b/test/rmgpy/molecule/adjlistTest.py index df756e8bcae..83d8dd3a2e9 100644 --- a/test/rmgpy/molecule/adjlistTest.py +++ b/test/rmgpy/molecule/adjlistTest.py @@ -51,7 +51,7 @@ def test_from_old_adjacency_list1(self): adjlist: Test the Group.from_adjacency_list() method on an old style adjacency list. """ adjlist = """ -1 *2 {Cs,Cd} 0 {2,{S,D}} {3,S} +1 *2 {Css,Cdb} 0 {2,{S,D}} {3,S} 2 *1 {O2s,O2d} 0 {1,{S,D}} 3 R!H {0,1} {1,S} """ @@ -65,8 +65,8 @@ def test_from_old_adjacency_list1(self): bond13 = atom1.bonds[atom3] assert atom1.label == "*2" - assert atom1.atomtype[0].label in ["Cs", "Cd"] - assert atom1.atomtype[1].label in ["Cs", "Cd"] + assert atom1.atomtype[0].label in ["Css", "Cdb"] + assert atom1.atomtype[1].label in ["Css", "Cdb"] assert atom1.radical_electrons == [0] assert atom2.label == "*1" @@ -86,7 +86,7 @@ def test_from_adjacency_list(self): adjlist: Test the Group.from_adjacency_list() method. """ adjlist = """ -1 *2 [Cs,Cd] u0 {2,[S,D]} {3,S} +1 *2 [Css,Cdb] u0 {2,[S,D]} {3,S} 2 *1 [O2s,O2d] u0 {1,[S,D]} 3 R!H u0 {1,S} """ @@ -100,8 +100,8 @@ def test_from_adjacency_list(self): bond13 = atom1.bonds[atom3] assert atom1.label == "*2" - assert atom1.atomtype[0].label in ["Cs", "Cd"] - assert atom1.atomtype[1].label in ["Cs", "Cd"] + assert atom1.atomtype[0].label in ["Css", "Cdb"] + assert atom1.atomtype[1].label in ["Css", "Cdb"] assert atom1.radical_electrons == [0] assert atom2.label == "*1" @@ -143,7 +143,7 @@ def test_to_adjacency_list(self): adjlist: Test the Group.to_adjacency_list() method. """ adjlist = """ -1 *2 [Cs,Cd] u0 {2,[S,D]} {3,S} +1 *2 [Css,Cdb] u0 {2,[S,D]} {3,S} 2 *1 [O2s,O2d] u0 {1,[S,D]} 3 R!H u0 {1,S} """ diff --git a/test/rmgpy/molecule/atomtypeTest.py b/test/rmgpy/molecule/atomtypeTest.py index 200922b9a4f..13699337ca7 100644 --- a/test/rmgpy/molecule/atomtypeTest.py +++ b/test/rmgpy/molecule/atomtypeTest.py @@ -46,7 +46,7 @@ class TestAtomType: """ def setup_class(self): - self.atomtype = rmgpy.molecule.atomtype.ATOMTYPES["Cd"] + self.atomtype = rmgpy.molecule.atomtype.ATOMTYPES["Cdb"] def test_pickle(self): """ @@ -106,7 +106,7 @@ def test_equivalent(self): """ Test the AtomType.equivalent() method. """ - assert self.atomtype.equivalent(rmgpy.molecule.atomtype.ATOMTYPES["Cd"]) + assert self.atomtype.equivalent(rmgpy.molecule.atomtype.ATOMTYPES["Cdb"]) def test_is_specfic_case_of(self): """ @@ -114,6 +114,28 @@ def test_is_specfic_case_of(self): """ assert self.atomtype.is_specific_case_of(rmgpy.molecule.atomtype.ATOMTYPES["C"]) + def test_has_intersection_with(self): + """ + Test the AtomType.has_intersection_with() method. + """ + # An atom type always has an intersection with itself + assert self.atomtype.has_intersection_with(rmgpy.molecule.atomtype.ATOMTYPES["Cdb"]) + # Mutually exclusive sibling atom types (both specific cases of "C") have no intersection + assert not self.atomtype.has_intersection_with(rmgpy.molecule.atomtype.ATOMTYPES["Css"]) + assert not self.atomtype.has_intersection_with(rmgpy.molecule.atomtype.ATOMTYPES["Ct"]) + # A specific atom type and one of its generic ancestors intersect (in either order), + # since every atom matching the specific type also matches the generic one + c = rmgpy.molecule.atomtype.ATOMTYPES["C"] + assert self.atomtype.is_specific_case_of(c) + assert self.atomtype.has_intersection_with(c) + assert c.has_intersection_with(self.atomtype) + # An unrelated generic atom type does not intersect with a specific atom type + # that isn't one of its specific cases + n = rmgpy.molecule.atomtype.ATOMTYPES["N"] + assert not self.atomtype.is_specific_case_of(n) + assert not self.atomtype.has_intersection_with(n) + assert not n.has_intersection_with(self.atomtype) + def test_set_actions(self): """ Test the AtomType.set_actions() method. @@ -849,9 +871,9 @@ def test_carbon_types(self): """ Test that get_atomtype() returns appropriate carbon atom types. """ - assert self.atom_type(self.mol1, 0) == "Cs" + assert self.atom_type(self.mol1, 0) == "Css" assert self.atom_type(self.mol52, 5) == "Csc" - assert self.atom_type(self.mol1, 5) == "Cd" + assert self.atom_type(self.mol1, 5) == "Cdb" assert self.atom_type(self.mol60, 1) == "Cdc" assert self.atom_type(self.mol1, 2) == "CO" assert self.atom_type(self.mol19, 0) == "CS" @@ -1021,7 +1043,7 @@ def test_vacant_surface_site_atom_type(self): """ Test that get_atomtype() works for vacant surface sites and for regular atoms in the complex. """ - assert self.atom_type(self.mol77, 0) == "Cs" + assert self.atom_type(self.mol77, 0) == "Css" assert self.atom_type(self.mol77, 1) == "H0" assert self.atom_type(self.mol77, 3) == "Xv" assert self.atom_type(self.mol78, 0) == "Xv" diff --git a/test/rmgpy/molecule/fragmentTest.py b/test/rmgpy/molecule/fragmentTest.py index 2c9092051e3..78517975e75 100644 --- a/test/rmgpy/molecule/fragmentTest.py +++ b/test/rmgpy/molecule/fragmentTest.py @@ -94,6 +94,55 @@ def setup_class(self): def test_fragment_isomorphism(self): assert self.fragment1.is_isomorphic(self.fragment2) + def test_fragment_isomorphism_check_labels(self): + """ + Check that the check_labels option works for isomorphism between + Fragments containing CuttingLabel vertices. + """ + atom_C1 = Atom(element=get_element("C"), radical_electrons=0, charge=0, lone_pairs=0) + cutting_label_R1 = rmgpy.molecule.fragment.CuttingLabel("R", label="*1") + cutting_label_L1 = rmgpy.molecule.fragment.CuttingLabel("L", label="*2") + vertices = [atom_C1, cutting_label_R1, cutting_label_L1] + bonds = [Bond(atom_C1, cutting_label_R1), Bond(atom_C1, cutting_label_L1)] + fragment1 = rmgpy.molecule.fragment.Fragment() + for vertex in vertices: + fragment1.add_vertex(vertex) + for bond in bonds: + fragment1.add_edge(bond) + + # fragment2 has the same structure and the same labels in the same positions + atom_C2 = Atom(element=get_element("C"), radical_electrons=0, charge=0, lone_pairs=0) + cutting_label_R2 = rmgpy.molecule.fragment.CuttingLabel("R", label="*1") + cutting_label_L2 = rmgpy.molecule.fragment.CuttingLabel("L", label="*2") + vertices = [atom_C2, cutting_label_R2, cutting_label_L2] + bonds = [Bond(atom_C2, cutting_label_R2), Bond(atom_C2, cutting_label_L2)] + fragment2 = rmgpy.molecule.fragment.Fragment() + for vertex in vertices: + fragment2.add_vertex(vertex) + for bond in bonds: + fragment2.add_edge(bond) + + # fragment3 has the same structure, but the labels on the R and L + # cutting labels are swapped relative to fragment1 + atom_C3 = Atom(element=get_element("C"), radical_electrons=0, charge=0, lone_pairs=0) + cutting_label_R3 = rmgpy.molecule.fragment.CuttingLabel("R", label="*2") + cutting_label_L3 = rmgpy.molecule.fragment.CuttingLabel("L", label="*1") + vertices = [atom_C3, cutting_label_R3, cutting_label_L3] + bonds = [Bond(atom_C3, cutting_label_R3), Bond(atom_C3, cutting_label_L3)] + fragment3 = rmgpy.molecule.fragment.Fragment() + for vertex in vertices: + fragment3.add_vertex(vertex) + for bond in bonds: + fragment3.add_edge(bond) + + # Structurally, all three fragments are isomorphic regardless of labels + assert fragment1.is_isomorphic(fragment2) + assert fragment1.is_isomorphic(fragment3) + + # With check_labels=True, only the fragment with matching label placement should match + assert fragment1.is_isomorphic(fragment2, check_labels=True) + assert not fragment1.is_isomorphic(fragment3, check_labels=True) + def test_from_smiles_like_string1(self): # generate fragment from SMILES like string # the atom type is also calculated @@ -111,7 +160,7 @@ def test_from_smiles_like_string1(self): atom_H4 = Atom(element=get_element("H"), radical_electrons=0, charge=0, lone_pairs=0) - atom_C.atomtype = ATOMTYPES["Cs"] + atom_C.atomtype = ATOMTYPES["Css"] atom_H1.atomtype = ATOMTYPES["H"] atom_H2.atomtype = ATOMTYPES["H"] atom_H3.atomtype = ATOMTYPES["H"] @@ -148,7 +197,7 @@ def test_from_SMILES_like_string2(self): atom_H2 = Atom(element=get_element("H"), radical_electrons=0, charge=0, lone_pairs=0) # construct fragment manually - atom_C.atomtype = ATOMTYPES["Cs"] + atom_C.atomtype = ATOMTYPES["Css"] atom_H1.atomtype = ATOMTYPES["H"] atom_H2.atomtype = ATOMTYPES["H"] @@ -186,7 +235,7 @@ def test_from_SMILES_like_string3(self): atom_H2 = Atom(element=get_element("H"), radical_electrons=0, charge=0, lone_pairs=0) # construct fragment manually - atom_C.atomtype = ATOMTYPES["Cs"] + atom_C.atomtype = ATOMTYPES["Css"] atom_H1.atomtype = ATOMTYPES["H"] atom_H2.atomtype = ATOMTYPES["H"] @@ -270,7 +319,7 @@ def test_is_subgraph_isomorphic4(self): fragment.assign_representative_molecule() adj = """ - 1 * Cs u1 {2,S} + 1 * Css u1 {2,S} 2 N u0 {1,S} """ other = Group().from_adjacency_list(adj) @@ -355,7 +404,7 @@ def test_update_atomtypes(self): if isinstance(v, Atom) and v.is_carbon(): break - assert v.atomtype == ATOMTYPES["Cs"] + assert v.atomtype == ATOMTYPES["Css"] def test_update(self): atom_C = Atom(element=get_element("C"), radical_electrons=0, charge=0, lone_pairs=0) @@ -388,7 +437,7 @@ def test_update(self): if isinstance(v, Atom) and v.is_carbon(): break - assert v.atomtype == ATOMTYPES["Cs"] + assert v.atomtype == ATOMTYPES["Css"] assert fragment.get_net_charge() == 0 assert fragment.multiplicity == 1 diff --git a/test/rmgpy/molecule/graphTest.py b/test/rmgpy/molecule/graphTest.py index da4daafefce..ea2bddcd95e 100644 --- a/test/rmgpy/molecule/graphTest.py +++ b/test/rmgpy/molecule/graphTest.py @@ -528,6 +528,122 @@ def test_subgraph_isomorphism(self): assert graph1.is_mapping_valid(graph2, mapping) assert graph1.is_mapping_valid(graph2, mapping) + def test_has_same_labels(self): + """ + Check the has_same_labels() function. + """ + from rmgpy.molecule.molecule import Atom + + graph1 = Graph([Atom(label="*1"), Atom(label="*2"), Atom()]) + + # Same labels, same multiplicity of each label + graph2 = Graph([Atom(label="*2"), Atom(label="*1"), Atom()]) + assert graph1.has_same_labels(graph2) + assert graph2.has_same_labels(graph1) + + # A graph always has the same labels as itself + assert graph1.has_same_labels(graph1) + + # Missing a label entirely + graph3 = Graph([Atom(label="*1"), Atom(), Atom()]) + assert not graph1.has_same_labels(graph3) + assert not graph3.has_same_labels(graph1) + + # Same labels present, but with a different multiplicity + # (two vertices labeled "*1" instead of one "*1" and one "*2") + graph4 = Graph([Atom(label="*1"), Atom(label="*1"), Atom()]) + assert not graph1.has_same_labels(graph4) + assert not graph4.has_same_labels(graph1) + + # Extra labeled vertex on one side + graph5 = Graph([Atom(label="*1"), Atom(label="*2"), Atom(label="*3")]) + assert not graph1.has_same_labels(graph5) + assert not graph5.has_same_labels(graph1) + + # ignore_labels excludes the given labels from the comparison entirely, + # so a mismatch on an ignored label no longer counts against a match... + assert graph1.has_same_labels(graph3, ignore_labels=["*2"]) + assert graph3.has_same_labels(graph1, ignore_labels=["*2"]) + assert graph1.has_same_labels(graph5, ignore_labels=["*3"]) + assert graph5.has_same_labels(graph1, ignore_labels=["*3"]) + + # ...but a mismatch on a label that wasn't ignored still counts + assert not graph1.has_same_labels(graph3, ignore_labels=["*1"]) + assert not graph1.has_same_labels(graph5, ignore_labels=["*1"]) + + # ignoring every labeled vertex trivially matches any graph + assert graph1.has_same_labels(graph4, ignore_labels=["*1", "*2"]) + + def test_intersection_isomorphism(self): + """ + Check the intersection isomorphism functions. + + Intersection isomorphism only makes sense for vertices/edges that carry + semantic information (it is not implemented on the base Vertex/Edge + classes), so this uses small subclasses that represent a wildcard set + of possible integer values, analogous to how GroupAtom stores a list + of possible atom types. + """ + + class ValueVertex(Vertex): + def __init__(self, values): + Vertex.__init__(self) + self.values = values + + def equivalent(self, other, strict=True, check_labels=False): + return set(self.values) == set(other.values) + + def is_specific_case_of(self, other, check_labels=False): + return set(self.values).issubset(other.values) + + def has_intersection_with(self, other, check_labels=False): + return not set(self.values).isdisjoint(other.values) + + class ValueEdge(Edge): + def equivalent(self, other): + return True + + def is_specific_case_of(self, other): + return True + + def has_intersection_with(self, other): + return True + + a1, b1 = ValueVertex([1, 2]), ValueVertex([5]) + graph1 = Graph() + graph1.add_vertex(a1) + graph1.add_vertex(b1) + graph1.add_edge(ValueEdge(a1, b1)) + + a2, b2 = ValueVertex([2, 3]), ValueVertex([5]) + graph2 = Graph() + graph2.add_vertex(a2) + graph2.add_vertex(b2) + graph2.add_edge(ValueEdge(a2, b2)) + + # Neither graph is a subgraph of the other (1 not subset of {2,3} and vice versa)... + assert not graph1.is_subgraph_isomorphic(graph2) + assert not graph2.is_subgraph_isomorphic(graph1) + # ...but they intersect at value 2 + assert graph1.is_intersection_isomorphic(graph2) + assert graph2.is_intersection_isomorphic(graph1) + + map_list = graph1.find_intersection_isomorphisms(graph2) + assert len(map_list) == 1 + for mapping in map_list: + for vertex1, vertex2 in mapping.items(): + assert vertex1.has_intersection_with(vertex2) + + # A graph with no overlapping vertex values has no intersection isomorphism + a3, b3 = ValueVertex([3, 4]), ValueVertex([5]) + graph3 = Graph() + graph3.add_vertex(a3) + graph3.add_vertex(b3) + graph3.add_edge(ValueEdge(a3, b3)) + + assert not graph1.is_intersection_isomorphic(graph3) + assert graph1.find_intersection_isomorphisms(graph3) == [] + def test_pickle(self): """ Test that a Graph object can be successfully pickled and unpickled diff --git a/test/rmgpy/molecule/groupTest.py b/test/rmgpy/molecule/groupTest.py index 1a6c3d2879b..25ed11d0446 100644 --- a/test/rmgpy/molecule/groupTest.py +++ b/test/rmgpy/molecule/groupTest.py @@ -46,7 +46,7 @@ def setup_method(self): A method called before each unit test in this class. """ self.atom = GroupAtom( - atomtype=[ATOMTYPES["Cd"]], + atomtype=[ATOMTYPES["Cdb"]], radical_electrons=[1], charge=[0], label="*1", @@ -560,6 +560,36 @@ def test_is_specific_case_of(self): assert not atom1.is_specific_case_of(atom2gen), "{0!s} is a specific case of {1!s}".format(atom1, atom2gen) assert not atom1gen.is_specific_case_of(atom2), "{0!s} is a specific case of {1!s}".format(atom1gen, atom2) + def test_has_intersection_with(self): + """ + Test the GroupAtom.has_intersection_with() method. + """ + Css, Cdb, Ct = ATOMTYPES["Css"], ATOMTYPES["Cdb"], ATOMTYPES["Ct"] + + atom1 = GroupAtom(atomtype=[Css, Cdb], radical_electrons=[0], charge=[0], lone_pairs=[0], label="*1") + atom2 = GroupAtom(atomtype=[Cdb, Ct], radical_electrons=[0], charge=[0], lone_pairs=[0], label="*1") + # Neither atom1 nor atom2 is a specific case of the other, but their + # atom type lists overlap at Cdb, so their realizations intersect + assert not atom1.is_specific_case_of(atom2) + assert not atom2.is_specific_case_of(atom1) + assert atom1.has_intersection_with(atom2) + assert atom2.has_intersection_with(atom1) + + # Mutually exclusive atom types never intersect + atom3 = GroupAtom(atomtype=[Css], radical_electrons=[0], charge=[0], lone_pairs=[0], label="*1") + atom4 = GroupAtom(atomtype=[Ct], radical_electrons=[0], charge=[0], lone_pairs=[0], label="*1") + assert not atom3.has_intersection_with(atom4) + + # Same atom types, but disjoint radical electron counts, do not intersect + atom5 = GroupAtom(atomtype=[Css, Cdb], radical_electrons=[0], charge=[0], lone_pairs=[0], label="*1") + atom6 = GroupAtom(atomtype=[Css, Cdb], radical_electrons=[1], charge=[0], lone_pairs=[0], label="*1") + assert not atom5.has_intersection_with(atom6) + + # check_labels=True requires matching labels even when everything else intersects + atom7 = GroupAtom(atomtype=[Css, Cdb], radical_electrons=[0], charge=[0], lone_pairs=[0], label="*2") + assert atom1.has_intersection_with(atom7, check_labels=False) + assert not atom1.has_intersection_with(atom7, check_labels=True) + def test_copy(self): """ Test the GroupAtom.copy() method. @@ -919,6 +949,21 @@ def test_is_specific_case_of(self): else: assert not bond1.is_specific_case_of(bond2) + def test_has_intersection_with(self): + """ + Test the GroupBond.has_intersection_with() method. + """ + for order1 in self.orderList: + for order2 in self.orderList: + bond1 = GroupBond(None, None, order=order1) + bond2 = GroupBond(None, None, order=order2) + if set(order1).isdisjoint(order2): + assert not bond1.has_intersection_with(bond2) + assert not bond2.has_intersection_with(bond1) + else: + assert bond1.has_intersection_with(bond2) + assert bond2.has_intersection_with(bond1) + def test_copy(self): """ Test the GroupBond.copy() method. @@ -946,7 +991,7 @@ class TestGroup: def setup_method(self): self.adjlist = """ -1 *2 [Cs,Cd] u0 {2,[S,D]} {3,S} +1 *2 [Css,Cdb] u0 {2,[S,D]} {3,S} 2 *1 [O2s,O2d] u0 {1,[S,D]} 3 R!H u0 {1,S} """ @@ -1054,8 +1099,8 @@ def test_from_adjacency_list(self): bond13 = atom1.bonds[atom3] assert atom1.label == "*2" - assert atom1.atomtype[0].label in ["Cs", "Cd"] - assert atom1.atomtype[1].label in ["Cs", "Cd"] + assert atom1.atomtype[0].label in ["Css", "Cdb"] + assert atom1.atomtype[1].label in ["Css", "Cdb"] assert atom1.radical_electrons == [0] assert atom2.label == "*1" @@ -1084,7 +1129,7 @@ def test_is_isomorphic(self): adjlist = """ 1 *1 [O2s,O2d] u0 {3,[S,D]} 2 R!H u0 {3,S} -3 *2 [Cs,Cd] u0 {1,[S,D]} {2,S} +3 *2 [Css,Cdb] u0 {1,[S,D]} {2,S} """ group = Group().from_adjacency_list(adjlist) assert self.group.is_isomorphic(group) @@ -1097,7 +1142,7 @@ def test_find_isomorphism(self): adjlist = """ 1 *1 [O2s,O2d] u0 {3,[S,D]} 2 R!H u0 {3,S} -3 *2 [Cs,Cd] u0 {1,[S,D]} {2,S} +3 *2 [Css,Cdb] u0 {1,[S,D]} {2,S} """ group = Group().from_adjacency_list(adjlist) result = self.group.find_isomorphism(group) @@ -1119,7 +1164,7 @@ def test_is_subgraph_isomorphic(self): Test the Group.is_subgraph_isomorphic() method. """ adjlist = """ -1 *1 [Cs,Cd] u0 +1 *1 [Css,Cdb] u0 """ group = Group().from_adjacency_list(adjlist) assert self.group.is_subgraph_isomorphic(group) @@ -1130,7 +1175,7 @@ def test_find_subgraph_isomorphisms(self): Test the Group.find_subgraph_isomorphisms() method. """ adjlist = """ -1 *1 [Cs,Cd] u0 +1 *1 [Css,Cdb] u0 """ group = Group().from_adjacency_list(adjlist) result = self.group.find_subgraph_isomorphisms(group) @@ -1140,6 +1185,83 @@ def test_find_subgraph_isomorphisms(self): assert atom2 in group.atoms assert atom1.equivalent(atom2) + def test_is_intersection_isomorphic(self): + """ + Test the Group.is_intersection_isomorphic() method. + """ + group_a = Group().from_adjacency_list( + """ +1 *1 [Css,Cdb] u0 {2,S} +2 *2 [O2s,O2d] u0 {1,S} +""" + ) + group_b = Group().from_adjacency_list( + """ +1 *1 [Cdb,Ct] u0 {2,S} +2 *2 O2s u0 {1,S} +""" + ) + # Neither group is a subgraph of the other... + assert not group_a.is_subgraph_isomorphic(group_b) + assert not group_b.is_subgraph_isomorphic(group_a) + # ...but they share realizations where atom 1 is Cdb and atom 2 is O2s + assert group_a.is_intersection_isomorphic(group_b) + assert group_b.is_intersection_isomorphic(group_a) + + # Groups with no overlapping realization at any atom are not intersection isomorphic + group_c = Group().from_adjacency_list( + """ +1 *1 Css u0 {2,S} +2 *2 O2s u0 {1,S} +""" + ) + group_d = Group().from_adjacency_list( + """ +1 *1 Ct u0 {2,S} +2 *2 O2s u0 {1,S} +""" + ) + assert not group_c.is_intersection_isomorphic(group_d) + assert not group_d.is_intersection_isomorphic(group_c) + + def test_find_intersection_isomorphisms(self): + """ + Test the Group.find_intersection_isomorphisms() method. + """ + group_a = Group().from_adjacency_list( + """ +1 *1 [Css,Cdb] u0 {2,S} +2 *2 [O2s,O2d] u0 {1,S} +""" + ) + group_b = Group().from_adjacency_list( + """ +1 *1 [Cdb,Ct] u0 {2,S} +2 *2 O2s u0 {1,S} +""" + ) + result = group_a.find_intersection_isomorphisms(group_b) + assert len(result) == 1 + for atom1, atom2 in result[0].items(): + assert atom1 in group_a.atoms + assert atom2 in group_b.atoms + assert atom1.has_intersection_with(atom2) + + # No overlapping realization means no intersection mappings are found + group_c = Group().from_adjacency_list( + """ +1 *1 Css u0 {2,S} +2 *2 O2s u0 {1,S} +""" + ) + group_d = Group().from_adjacency_list( + """ +1 *1 Ct u0 {2,S} +2 *2 O2s u0 {1,S} +""" + ) + assert group_c.find_intersection_isomorphisms(group_d) == [] + def test_generate_extensions(self): """ test that appropriate group extensions are being generated @@ -1231,14 +1353,14 @@ def test_create_and_connect_atom(self): answer2 = """ 1 *1 C u0 {2,S} {3,[S,D]} 2 *2 C u0 {1,S} -3 [Cs,Cd] u0 {1,[S,D]} +3 [Css,Cdb] u0 {1,[S,D]} """ # Test that wildcards work alright group2 = Group().from_adjacency_list(adjlist1) answer2 = Group().from_adjacency_list(answer2) atom1 = group2.get_labeled_atoms("*1")[0] - new_atom = group2.create_and_connect_atom(atomtypes=["Cs", "Cd"], connecting_atom=atom1, bond_orders=["S", "D"]) + new_atom = group2.create_and_connect_atom(atomtypes=["Css", "Cdb"], connecting_atom=atom1, bond_orders=["S", "D"]) assert group2.is_isomorphic(answer2) def test_add_implicit_atoms_from_atom_type(self): @@ -1306,7 +1428,7 @@ def test_add_implicit_atoms_from_atom_type(self): # test multiple implicit atoms at a time adjlist9 = """ -1 *1 Cd u0 {2,S} +1 *1 Cdb u0 {2,S} 2 Ct u0 {1,S} """ @@ -1622,7 +1744,7 @@ def test_pick_wildcards(self): adjlist1 = """ 1 *1 R!H u1 {2,[D,B]} 2 *2 [Cbf,Cdd] u0 {1,[D,B]} {3,[D,B]} - 3 *3 [Cb,Cd] u0 {2,[D,B]} {4,S} + 3 *3 [Cb,Cdb] u0 {2,[D,B]} {4,S} 4 *4 R!H u0 {3,S} {5,S} 5 *5 H u0 {4,S} """ @@ -1635,8 +1757,8 @@ def test_pick_wildcards(self): adjlist2 = """ 1 *1 R!H u1 {2,[S,D]} {4,[S,D]} 2 *2 [CO,Cdd] u0 {1,[S,D]} {3,[S,D]} - 3 *3 [O2d,Cd] u0 {2,[S,D]} - 4 *4 [Cdd,Cd] u0 {1,[S,D]} + 3 *3 [O2d,Cdb] u0 {2,[S,D]} + 4 *4 [Cdd,Cdb] u0 {1,[S,D]} """ group2 = Group().from_adjacency_list(adjlist2) group2.pick_wildcards() @@ -1660,7 +1782,7 @@ def perform_samp_mole_comparison(_adjlist, _answer_smiles): # tests adding implicit atoms adjlist = """ -1 *1 Cd u0 +1 *1 Cdb u0 """ answer_smiles = "C=C" assert perform_samp_mole_comparison(adjlist, answer_smiles) @@ -1737,10 +1859,10 @@ def test_is_benzene_explicit(self): def test_repr_png(self): """Test that a png representation can be created.""" adjlist = """ -1 *1 [C,Cd,Ct,CO,CS,Cb] u1 {2,[S,D,T,B]} -2 *2 [C,Cd,Ct,CO,CS,Cb] u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *3 [C,Cd,Ct,CO,CS,Cb] u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *4 [C,Cd,Ct,CO,CS,Cb] u0 {3,[S,D,T,B]} +1 *1 [C,Cdb,Ct,CO,CS,Cb] u1 {2,[S,D,T,B]} +2 *2 [C,Cdb,Ct,CO,CS,Cb] u0 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *3 [C,Cdb,Ct,CO,CS,Cb] u0 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 [C,Cdb,Ct,CO,CS,Cb] u0 {3,[S,D,T,B]} """ group = Group().from_adjacency_list(adjlist) result = group._repr_png_() @@ -1749,10 +1871,10 @@ def test_repr_png(self): def test_draw_group(self): """Test that the draw method returns the expected pydot graph.""" adjlist = """ -1 *1 [C,Cd,Ct,CO,CS,Cb] u1 {2,[S,D,T,B]} -2 *2 [C,Cd,Ct,CO,CS,Cb] u0 {1,[S,D,T,B]} {3,[S,D,T,B]} -3 *3 [C,Cd,Ct,CO,CS,Cb] u0 {2,[S,D,T,B]} {4,[S,D,T,B]} -4 *4 [C,Cd,Ct,CO,CS,Cb] u0 {3,[S,D,T,B]} +1 *1 [C,Cdb,Ct,CO,CS,Cb] u1 {2,[S,D,T,B]} +2 *2 [C,Cdb,Ct,CO,CS,Cb] u0 {1,[S,D,T,B]} {3,[S,D,T,B]} +3 *3 [C,Cdb,Ct,CO,CS,Cb] u0 {2,[S,D,T,B]} {4,[S,D,T,B]} +4 *4 [C,Cdb,Ct,CO,CS,Cb] u0 {3,[S,D,T,B]} """ # Use of tabs in the expected string is intentional expected = rb""" @@ -1761,22 +1883,22 @@ def test_draw_group(self): node [label="\N"]; 1 [fontname=Helvetica, fontsize=16, - label="1 *1 C,Cd,Ct,CO,CS,Cb"]; + label="1 *1 C,Cdb,Ct,CO,CS,Cb"]; 2 [fontname=Helvetica, fontsize=16, - label="2 *2 C,Cd,Ct,CO,CS,Cb"]; + label="2 *2 C,Cdb,Ct,CO,CS,Cb"]; 1 -- 2 [fontname=Helvetica, fontsize=16, label="S,D,T,B"]; 3 [fontname=Helvetica, fontsize=16, - label="3 *3 C,Cd,Ct,CO,CS,Cb"]; + label="3 *3 C,Cdb,Ct,CO,CS,Cb"]; 2 -- 3 [fontname=Helvetica, fontsize=16, label="S,D,T,B"]; 4 [fontname=Helvetica, fontsize=16, - label="4 *4 C,Cd,Ct,CO,CS,Cb"]; + label="4 *4 C,Cdb,Ct,CO,CS,Cb"]; 3 -- 4 [fontname=Helvetica, fontsize=16, label="S,D,T,B"]; @@ -1804,7 +1926,7 @@ def test_merge_groups(self): end1 = Group().from_adjacency_list( """ -1 *2 Cs u0 {2,S} {3,S} +1 *2 Css u0 {2,S} {3,S} 2 *3 H u0 {1,S} 3 S u0 {1,S} """ @@ -1815,7 +1937,7 @@ def test_merge_groups(self): 2 *4 R!H u0 {1,S} {3,S} 3 *6 R!H u0 {2,S} {4,S} 4 *5 R!H u0 {3,S} {5,S} -5 *2 Cs u0 {4,S} {6,S} {7,S} +5 *2 Css u0 {4,S} {6,S} {7,S} 6 *3 H u0 {5,S} 7 S u0 {5,S} """ @@ -1838,7 +1960,7 @@ def test_merge_groups(self): end2 = Group().from_adjacency_list( """ 1 *2 O2s u0 {2,S} -2 *3 Cs u0 {1,S} +2 *3 Css u0 {1,S} """ ) desired_merge2 = Group().from_adjacency_list( @@ -1846,7 +1968,7 @@ def test_merge_groups(self): 1 *1 R!H u1 {2,S} {4,S} 2 *4 R!H u0 {1,S} {3,S} 3 *2 O2s u0 {2,S} {4,S} -4 *3 Cs u0 {3,S} {1,S} +4 *3 Css u0 {3,S} {1,S} """ ) merged_group = backbone2.merge_groups(end2) @@ -1857,8 +1979,8 @@ def test_get_element_count(self): group = Group().from_adjacency_list( """ 1 R!H u0 {2,S} -2 [Cs,Cd,Ct,Cb] u0 {1,S} {3,S} -3 [Cs,Cd,Ct,Cb,O2s,S2s] u0 {2,S} {4,S} +2 [Css,Cdb,Ct,Cb] u0 {1,S} {3,S} +3 [Css,Cdb,Ct,Cb,O2s,S2s] u0 {2,S} {4,S} 4 N3s u0 {3,S} {5,S} 5 P1s u0 {4,S} """ diff --git a/test/rmgpy/molecule/moleculeTest.py b/test/rmgpy/molecule/moleculeTest.py index 38447d63107..4cfe80a27c5 100644 --- a/test/rmgpy/molecule/moleculeTest.py +++ b/test/rmgpy/molecule/moleculeTest.py @@ -1274,6 +1274,42 @@ def test_isomorphism(self): assert molecule1.is_isomorphic(molecule2, generate_initial_map=True) assert molecule2.is_isomorphic(molecule1, generate_initial_map=True) + def test_isomorphism_check_labels(self): + """ + Check that the check_labels option to the isomorphism functions + requires atom `label` attributes to match, in addition to the + usual structural comparison. + """ + # Ethanol (CH3-CH2-OH) has no nontrivial graph automorphism, since the + # two carbons and the oxygen are all structurally distinguishable. + # This lets us control exactly which atom gets the label. + adjlist_template = """ +1 {label1} C u0 p0 c0 {{2,S}} {{3,S}} {{4,S}} {{5,S}} +2 {label2} C u0 p0 c0 {{1,S}} {{6,S}} {{7,S}} {{8,S}} +3 H u0 p0 c0 {{1,S}} +4 H u0 p0 c0 {{1,S}} +5 H u0 p0 c0 {{1,S}} +6 H u0 p0 c0 {{2,S}} +7 H u0 p0 c0 {{2,S}} +8 O u0 p2 c0 {{2,S}} {{9,S}} +9 H u0 p0 c0 {{8,S}} +""" + # molecule1 and molecule3 label the CH3 carbon; molecule2 labels the CH2 carbon instead. + molecule1 = Molecule().from_adjacency_list(adjlist_template.format(label1="*1", label2="")) + molecule2 = Molecule().from_adjacency_list(adjlist_template.format(label1="", label2="*1")) + molecule3 = Molecule().from_adjacency_list(adjlist_template.format(label1="*1", label2="")) + + # Structurally, all three molecules are isomorphic regardless of where the label is. + assert molecule1.is_isomorphic(molecule2) + assert molecule1.is_isomorphic(molecule3) + + # With check_labels=True, only the mapping that also matches labels should succeed. + assert not molecule1.is_isomorphic(molecule2, check_labels=True) + assert molecule1.is_isomorphic(molecule3, check_labels=True) + + assert molecule1.find_isomorphism(molecule2, check_labels=True) == [] + assert len(molecule1.find_isomorphism(molecule3, check_labels=True)) > 0 + def test_subgraph_isomorphism(self): """ Check the graph isomorphism functions. @@ -1281,8 +1317,8 @@ def test_subgraph_isomorphism(self): molecule = Molecule().from_smiles("C=CC=C[CH]C") group = Group().from_adjacency_list( """ - 1 Cd u0 p0 c0 {2,D} - 2 Cd u0 p0 c0 {1,D} + 1 Cdb u0 p0 c0 {2,D} + 2 Cdb u0 p0 c0 {1,D} """ ) @@ -1296,6 +1332,44 @@ def test_subgraph_isomorphism(self): assert key in molecule.atoms assert value in group.atoms + def test_subgraph_isomorphism_check_labels(self): + """ + Check that the check_labels option restricts subgraph isomorphism + matches to atoms whose `label` attributes also agree. + """ + molecule = Molecule().from_smiles("C=CC=C[CH]C") + # Capture a reference to one of the molecule's Cdb atoms (the first + # atom of the first C=C) before running any isomorphism checks, + # since those checks may reorder molecule.atoms in place. + target_atom = molecule.atoms[0] + group = Group().from_adjacency_list( + """ + 1 *1 Cdb u0 p0 c0 {2,D} + 2 Cdb u0 p0 c0 {1,D} + """ + ) + + # Without a matching labeled atom in the molecule, the group's + # labeled atom can never find a matching counterpart. + assert molecule.is_subgraph_isomorphic(group, save_order=True) + assert not molecule.is_subgraph_isomorphic(group, check_labels=True, save_order=True) + assert molecule.find_subgraph_isomorphisms(group, check_labels=True, save_order=True) == [] + + # Label the captured Cdb atom to match the group's labeled atom. + target_atom.label = "*1" + + assert molecule.is_subgraph_isomorphic(group, check_labels=True, save_order=True) + mappings_unlabeled = molecule.find_subgraph_isomorphisms(group, save_order=True) + mappings_labeled = molecule.find_subgraph_isomorphisms(group, check_labels=True, save_order=True) + assert len(mappings_unlabeled) == 4 + # Only the mapping that pairs the labeled molecule atom with the + # labeled group atom should survive. + assert len(mappings_labeled) == 1 + for mapping in mappings_labeled: + for molecule_atom, group_atom in mapping.items(): + if group_atom.label == "*1": + assert molecule_atom is target_atom + def test_subgraph_isomorphism_again(self): molecule = Molecule() molecule.from_adjacency_list( diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/groups.py b/test/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/groups.py index c53499c9013..623ea679edb 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/groups.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/1,2_shiftC/groups.py @@ -26,7 +26,7 @@ index=1, label="CH3CCJ", group=""" -1 *1 Cs u0 {2,S} {4,S} {5,S} {6,S} +1 *1 Css u0 {2,S} {4,S} {5,S} {6,S} 2 *2 C u0 {1,S} {3,S} 3 *3 C u1 {2,S} 4 H u0 {1,S} @@ -49,8 +49,8 @@ index=22, label="CH3CsCJ", group=""" -1 *1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {1,S} {3,S} +1 *1 Css u0 {2,S} {4,S} {5,S} {6,S} +2 *2 Css u0 {1,S} {3,S} 3 *3 C u1 {2,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -63,8 +63,8 @@ index=23, label="CH3Cs(-HH)CJ", group=""" -1 *1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {1,S} {3,S} {7,S} {8,S} +1 *1 Css u0 {2,S} {4,S} {5,S} {6,S} +2 *2 Css u0 {1,S} {3,S} {7,S} {8,S} 3 *3 C u1 {2,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -79,8 +79,8 @@ index=24, label="CH3Cs(-HR!H)CJ", group=""" -1 *1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {1,S} {3,S} {7,S} {8,S} +1 *1 Css u0 {2,S} {4,S} {5,S} {6,S} +2 *2 Css u0 {1,S} {3,S} {7,S} {8,S} 3 *3 C u1 {2,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -95,8 +95,8 @@ index=25, label="CH3Cs(-R!HR!H)CJ", group=""" -1 *1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *2 Cs u0 {1,S} {3,S} {7,S} {8,S} +1 *1 Css u0 {2,S} {4,S} {5,S} {6,S} +2 *2 Css u0 {1,S} {3,S} {7,S} {8,S} 3 *3 C u1 {2,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -111,8 +111,8 @@ index=26, label="CH3CdCJ", group=""" -1 *1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 *2 Cd u0 {1,S} {3,S} +1 *1 Css u0 {2,S} {4,S} {5,S} {6,S} +2 *2 Cdb u0 {1,S} {3,S} 3 *3 C u1 {2,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -125,7 +125,7 @@ index=5, label="CdsJ", group=""" -1 *3 Cd u1 {2,D} +1 *3 Cdb u1 {2,D} 2 C u0 {1,D} """, kinetics=None, @@ -135,7 +135,7 @@ index=6, label="CsJ", group=""" -1 *3 Cs u1 {2,S} {3,S} +1 *3 Css u1 {2,S} {3,S} 2 R u0 {1,S} 3 R u0 {1,S} """, @@ -146,7 +146,7 @@ index=7, label="CsJ-HH", group=""" -1 *3 Cs u1 {2,S} {3,S} +1 *3 Css u1 {2,S} {3,S} 2 H u0 {1,S} 3 H u0 {1,S} """, @@ -157,8 +157,8 @@ index=8, label="CsJ-CsH", group=""" -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} +1 *3 Css u1 {2,S} {3,S} +2 Css u0 {1,S} 3 H u0 {1,S} """, kinetics=None, @@ -168,9 +168,9 @@ index=9, label="CsJ-CsCs", group=""" -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 *3 Css u1 {2,S} {3,S} +2 Css u0 {1,S} +3 Css u0 {1,S} """, kinetics=None, ) @@ -179,7 +179,7 @@ index=10, label="CsJ-SsH", group=""" -1 *3 Cs u1 {2,S} {3,S} +1 *3 Css u1 {2,S} {3,S} 2 S2s u0 {1,S} 3 H u0 {1,S} """, @@ -190,7 +190,7 @@ index=11, label="CsJ-SsSs", group=""" -1 *3 Cs u1 {2,S} {3,S} +1 *3 Css u1 {2,S} {3,S} 2 S2s u0 {1,S} 3 S2s u0 {1,S} """, @@ -201,8 +201,8 @@ index=12, label="CsJ-CsSs", group=""" -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} +1 *3 Css u1 {2,S} {3,S} +2 Css u0 {1,S} 3 S2s u0 {1,S} """, kinetics=None, @@ -212,9 +212,9 @@ index=13, label="CsJ-OneDe", group=""" -1 *3 Cs u1 {2,S} {3,S} +1 *3 Css u1 {2,S} {3,S} 2 R u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics=None, ) @@ -223,9 +223,9 @@ index=14, label="CsJ-OneDeH", group=""" -1 *3 Cs u1 {2,S} {3,S} +1 *3 Css u1 {2,S} {3,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics=None, ) @@ -234,9 +234,9 @@ index=15, label="CsJ-CdH", group=""" -1 *3 Cs u1 {2,S} {3,S} +1 *3 Css u1 {2,S} {3,S} 2 H u0 {1,S} -3 Cd u0 {1,S} +3 Cdb u0 {1,S} """, kinetics=None, ) @@ -245,9 +245,9 @@ index=16, label="CsJ-OneDeCs", group=""" -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 Css u1 {2,S} {3,S} +2 Css u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics=None, ) @@ -256,9 +256,9 @@ index=17, label="CsJ-CdCs", group=""" -1 *3 Cs u1 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cd u0 {1,S} +1 *3 Css u1 {2,S} {3,S} +2 Css u0 {1,S} +3 Cdb u0 {1,S} """, kinetics=None, ) @@ -267,9 +267,9 @@ index=18, label="CsJ-OneDeSs", group=""" -1 *3 Cs u1 {2,S} {3,S} +1 *3 Css u1 {2,S} {3,S} 2 S2s u0 {1,S} -3 [Cd,Ct,Cb,CO] u0 {1,S} +3 [Cdb,Ct,Cb,CO] u0 {1,S} """, kinetics=None, ) @@ -278,9 +278,9 @@ index=19, label="CsJ-CdSs", group=""" -1 *3 Cs u1 {2,S} {3,S} +1 *3 Css u1 {2,S} {3,S} 2 S2s u0 {1,S} -3 Cd u0 {1,S} +3 Cdb u0 {1,S} """, kinetics=None, ) @@ -289,9 +289,9 @@ index=20, label="CsJ-TwoDe", group=""" -1 *3 Cs u1 {2,S} {3,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 Css u1 {2,S} {3,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics=None, ) @@ -300,9 +300,9 @@ index=21, label="CsJ-CdCd", group=""" -1 *3 Cs u1 {2,S} {3,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +1 *3 Css u1 {2,S} {3,S} +2 Cdb u0 {1,S} +3 Cdb u0 {1,S} """, kinetics=None, ) @@ -311,11 +311,11 @@ index=22, label="CsJ-(CdCdCd)H", group=""" -1 *3 Cs u1 {2,S} {3,S} +1 *3 Css u1 {2,S} {3,S} 2 H u0 {1,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {5,S} {3,D} -5 Cd u0 {4,S} +3 Cdb u0 {1,S} {4,D} +4 Cdb u0 {5,S} {3,D} +5 Cdb u0 {4,S} """, kinetics=None, ) diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/groups.py b/test/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/groups.py index 92ef7f820af..267272dde2f 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/groups.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/6_membered_central_C-C_shift/groups.py @@ -61,8 +61,8 @@ index=2, label="1_2_4_5_hexatetraene", group=""" -1 *3 Cd u0 {2,S} {3,D} -2 *4 Cd u0 {1,S} {4,D} +1 *3 Cdb u0 {2,S} {3,D} +2 *4 Cdb u0 {1,S} {4,D} 3 *2 Cdd u0 {1,D} {5,D} 4 *5 Cdd u0 {2,D} {6,D} 5 *1 C u0 {3,D} @@ -77,8 +77,8 @@ group=""" 1 *3 C u0 {2,S} {3,S} 2 *4 C u0 {1,S} {4,S} -3 *2 Cd u0 {1,S} {5,D} -4 *5 Cd u0 {2,S} {6,D} +3 *2 Cdb u0 {1,S} {5,D} +4 *5 Cdb u0 {2,S} {6,D} 5 *1 C u0 {3,D} 6 *6 C u0 {4,D} """, diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/groups.py b/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/groups.py index a47bd3dc779..2dcfffb9469 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/groups.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/H_Abstraction/groups.py @@ -73,7 +73,7 @@ label = "CH2_triplet_H", group = """ -1 *1 Cs u2 {2,S} {3,S} +1 *1 Css u2 {2,S} {3,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} """, @@ -141,7 +141,7 @@ label = "CH3_rad_H", group = """ -1 *1 Cs u1 {2,S} {3,S} {4,S} +1 *1 Css u1 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -343,7 +343,7 @@ """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} """, kinetics = None, ) @@ -381,7 +381,7 @@ 1 C u0 {2,S} {4,S} {5,S} {6,S} 2 O u0 {1,S} {3,S} 3 *1 O u0 {2,S} {7,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} 7 *2 H u0 {3,S} @@ -397,8 +397,8 @@ 1 C u0 {2,S} {4,S} {5,S} {6,S} 2 O u0 {1,S} {3,S} 3 *1 O u0 {2,S} {7,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} 7 *2 H u0 {3,S} """, @@ -413,9 +413,9 @@ 1 *1 O u0 {2,S} {7,S} 2 O u0 {1,S} {3,S} 3 C u0 {2,S} {4,S} {5,S} {6,S} -4 Cs u0 {3,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +4 Css u0 {3,S} +5 Css u0 {3,S} +6 Css u0 {3,S} 7 *2 H u0 {1,S} """, kinetics = None, @@ -440,7 +440,7 @@ """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) @@ -452,7 +452,7 @@ """ 1 *1 O u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -547,7 +547,7 @@ """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} """, kinetics = None, ) @@ -595,7 +595,7 @@ """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -642,7 +642,7 @@ group = """ 1 *1 S2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} +2 Cdb u0 {1,S} {4,D} 3 *2 H u0 {1,S} 4 C u0 {2,D} """, @@ -681,7 +681,7 @@ """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 Cs u1 {1,S} +3 Css u1 {1,S} """, kinetics = None, ) @@ -729,7 +729,7 @@ """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 [Cd,CO,CS] u1 {1,S} +3 [Cdb,CO,CS] u1 {1,S} """, kinetics = None, ) @@ -753,7 +753,7 @@ """ 1 *1 S2s u0 {2,S} {3,S} 2 *2 H u0 {1,S} -3 Cd u1 {1,S} {4,D} +3 Cdb u1 {1,S} {4,D} 4 C u0 {3,D} """, kinetics = None, @@ -1057,7 +1057,7 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 [Cd,N] u0 {1,D} {5,S} +2 [Cdb,N] u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 H u0 {1,S} 5 R u0 {2,S} @@ -1071,7 +1071,7 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} +2 Cdb u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 H u0 {1,S} 5 R u0 {2,S} @@ -1099,7 +1099,7 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 [Cd,N] u0 {1,D} {5,S} +2 [Cdb,N] u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 R!H u0 {1,S} 5 R u0 {2,S} @@ -1113,9 +1113,9 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} +2 Cdb u0 {1,D} {5,S} 3 *2 H u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 R u0 {2,S} """, kinetics = None, @@ -1127,7 +1127,7 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} +2 Cdb u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 O u0 {1,S} 5 R u0 {2,S} @@ -1141,7 +1141,7 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} +2 Cdb u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 S u0 {1,S} 5 R u0 {2,S} @@ -1155,7 +1155,7 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} +2 Cdb u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 [N3s,N5sc] u0 {1,S} 5 R u0 {2,S} @@ -1169,9 +1169,9 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} +2 Cdb u0 {1,D} {5,S} 3 *2 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS,N3d,N3t,N3b,N5dc,N5ddc,N5tc,N5b] u0 {1,S} +4 [Cdb,Ct,Cb,CO,CS,N3d,N3t,N3b,N5dc,N5ddc,N5tc,N5b] u0 {1,S} 5 R u0 {2,S} """, kinetics = None, @@ -1183,7 +1183,7 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} +2 Cdb u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 Ct u0 {1,S} 5 R u0 {2,S} @@ -1197,7 +1197,7 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} +2 Cdb u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 Cb u0 {1,S} 5 R u0 {2,S} @@ -1211,7 +1211,7 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} +2 Cdb u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 CO u0 {1,S} 5 R u0 {2,S} @@ -1225,8 +1225,8 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {6,S} -3 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,D} {6,S} +3 Cdb u0 {1,S} {5,D} 4 *2 H u0 {1,S} 5 C u0 {3,D} 6 R u0 {2,S} @@ -1240,7 +1240,7 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} +2 Cdb u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 CS u0 {1,S} 5 R u0 {2,S} @@ -1254,7 +1254,7 @@ group = """ 1 *1 C u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} +2 Cdb u0 {1,D} {5,S} 3 *2 H u0 {1,S} 4 [N3d,N3t,N3b,N5dc,N5ddc,N5tc,N5b] u0 {1,S} 5 R u0 {2,S} @@ -1348,7 +1348,7 @@ 1 *1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} 3 *2 H u0 {1,S} -4 [Cs,O,S] u0 {1,S} +4 [Css,O,S] u0 {1,S} """, kinetics = None, ) @@ -1361,7 +1361,7 @@ 1 *1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} 3 *2 H u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -1372,11 +1372,11 @@ group = """ 1 *1 C u0 {2,S} {4,D} {5,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {6,S} +2 Css u0 {1,S} {3,S} +3 Css u0 {2,S} {6,S} 4 O u0 {1,D} 5 *2 H u0 {1,S} -6 Cs u0 {3,S} +6 Css u0 {3,S} """, kinetics = None, ) @@ -1389,7 +1389,7 @@ 1 *1 C u0 {2,D} {3,S} {4,S} 2 O u0 {1,D} 3 *2 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1441,7 +1441,7 @@ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} 3 *2 H u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -1480,7 +1480,7 @@ 1 *1 C u0 {2,D} {3,S} {4,S} 2 S u0 {1,D} 3 *2 H u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +4 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1530,7 +1530,7 @@ group = """ 1 *1 C u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S u0 {1,D} 4 *2 H u0 {1,S} 5 C u0 {2,D} @@ -1603,7 +1603,7 @@ 2 *2 H u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -1614,7 +1614,7 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} 3 *2 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -1631,11 +1631,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} 3 *2 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 [Cs,O,S] u0 {2,S} +6 [Css,O,S] u0 {2,S} 7 H u0 {2,S} 8 H u0 {2,S} """, @@ -1648,11 +1648,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} 3 *2 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cs u0 {2,S} +6 Css u0 {2,S} 7 H u0 {2,S} 8 H u0 {2,S} """, @@ -1664,9 +1664,9 @@ label = "C/H3/Cs\H2\Cs|O", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 *1 C u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} +3 Css u0 {1,S} {9,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 *2 H u0 {2,S} @@ -1683,7 +1683,7 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} 3 *2 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -1700,12 +1700,12 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} 3 *2 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 [Cs,O,S] u0 {2,S} -7 [Cs,O,S] u0 {2,S} +6 [Css,O,S] u0 {2,S} +7 [Css,O,S] u0 {2,S} 8 H u0 {2,S} """, kinetics = None, @@ -1717,11 +1717,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} 3 *2 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cs u0 {2,S} +6 Css u0 {2,S} 7 [O,S] u0 {2,S} 8 H u0 {2,S} """, @@ -1734,12 +1734,12 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} 3 *2 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cs u0 {2,S} {9,S} -7 Cs u0 {2,S} +6 Css u0 {2,S} {9,S} +7 Css u0 {2,S} 8 H u0 {2,S} 9 [O,S] u0 {6,S} """, @@ -1752,12 +1752,12 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} 3 *2 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 [Cd,CO,Cb,Ct] u0 {2,S} -7 [Cd,CO,Cb,Ct] u0 {2,S} +6 [Cdb,CO,Cb,Ct] u0 {2,S} +7 [Cdb,CO,Cb,Ct] u0 {2,S} 8 H u0 {2,S} """, kinetics = None, @@ -1768,12 +1768,12 @@ label = "1_methyl_CPD", group = """ -1 *1 Cs u0 {6,S} {7,S} {8,S} {9,S} -2 Cd u0 {3,D} {6,S} -3 Cd u0 {2,D} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {4,D} {6,S} -6 Cs u0 {1,S} {2,S} {5,S} {10,S} +1 *1 Css u0 {6,S} {7,S} {8,S} {9,S} +2 Cdb u0 {3,D} {6,S} +3 Cdb u0 {2,D} {4,S} +4 Cdb u0 {3,S} {5,D} +5 Cdb u0 {4,D} {6,S} +6 Css u0 {1,S} {2,S} {5,S} {10,S} 7 *2 H u0 {1,S} 8 H u0 {1,S} 9 H u0 {1,S} @@ -1819,7 +1819,7 @@ 2 *2 H u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +5 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -1886,7 +1886,7 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {6,D} 3 *2 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -1900,12 +1900,12 @@ label = "2_methyl_CPD", group = """ -1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} +1 *1 Css u0 {2,S} {7,S} {8,S} {9,S} +2 Cdb u0 {1,S} {3,D} {4,S} +3 Cdb u0 {2,D} {5,S} 4 C u0 {2,S} {6,S} -5 Cd u0 {3,S} {6,D} -6 Cd u0 {4,S} {5,D} +5 Cdb u0 {3,S} {6,D} +6 Cdb u0 {4,S} {5,D} 7 *2 H u0 {1,S} 8 H u0 {1,S} 9 H u0 {1,S} @@ -1918,11 +1918,11 @@ label = "3_methyl_CPD", group = """ -1 *1 Cs u0 {2,S} {7,S} {8,S} {9,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {6,S} -4 Cd u0 {2,S} {5,D} -5 Cd u0 {4,D} {6,S} +1 *1 Css u0 {2,S} {7,S} {8,S} {9,S} +2 Cdb u0 {1,S} {3,D} {4,S} +3 Cdb u0 {2,D} {6,S} +4 Cdb u0 {2,S} {5,D} +5 Cdb u0 {4,D} {6,S} 6 C u0 {3,S} {5,S} 7 *2 H u0 {1,S} 8 H u0 {1,S} @@ -1937,8 +1937,8 @@ group = """ 1 *1 C u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} {7,S} -3 Cd u0 {2,D} {8,S} {9,S} +2 Cdb u0 {1,S} {3,D} {7,S} +3 Cdb u0 {2,D} {8,S} {9,S} 4 *2 H u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} @@ -1955,13 +1955,13 @@ group = """ 1 *1 C u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} {7,S} -3 Cd u0 {2,D} {8,S} {9,S} +2 Cdb u0 {1,S} {3,D} {7,S} +3 Cdb u0 {2,D} {8,S} {9,S} 4 *2 H u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} 7 H u0 {2,S} -8 Cs u0 {3,S} +8 Css u0 {3,S} 9 H u0 {3,S} """, kinetics = None, @@ -1973,12 +1973,12 @@ group = """ 1 *1 C u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} {7,S} -3 Cd u0 {2,D} {8,S} {9,S} +2 Cdb u0 {1,S} {3,D} {7,S} +3 Cdb u0 {2,D} {8,S} {9,S} 4 *2 H u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Cs u0 {2,S} +7 Css u0 {2,S} 8 H u0 {3,S} 9 H u0 {3,S} """, @@ -2035,8 +2035,8 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -2047,10 +2047,10 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} +2 Css u0 {1,S} {6,S} 3 *2 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 [O,S] u0 {2,S} """, kinetics = None, @@ -2062,11 +2062,11 @@ group = """ 1 *1 C u0 {2,S} {4,S} {5,S} {6,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {2,S} {7,S} +2 Css u0 {1,S} {3,S} +3 Css u0 {2,S} {7,S} 4 *2 H u0 {1,S} 5 H u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 [O,S] u0 {3,S} """, kinetics = None, @@ -2078,10 +2078,10 @@ group = """ 1 *1 C u0 {2,S} {3,S} {6,S} {7,S} -2 Cs u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} -4 Cs u0 {2,S} {5,S} -5 Cs u0 {3,S} {4,S} +2 Css u0 {1,S} {4,S} +3 Css u0 {1,S} {5,S} +4 Css u0 {2,S} {5,S} +5 Css u0 {3,S} {4,S} 6 *2 H u0 {1,S} 7 H u0 {1,S} """, @@ -2094,12 +2094,12 @@ group = """ 1 *1 C u0 {2,S} {4,S} {8,S} {9,S} -2 Cs u0 {1,S} {5,S} {6,S} -3 Cs u0 {4,S} {5,S} {7,S} -4 Cs u0 {1,S} {3,S} -5 Cs u0 {2,S} {3,S} -6 Cs u0 {2,S} {7,S} -7 Cs u0 {3,S} {6,S} +2 Css u0 {1,S} {5,S} {6,S} +3 Css u0 {4,S} {5,S} {7,S} +4 Css u0 {1,S} {3,S} +5 Css u0 {2,S} {3,S} +6 Css u0 {2,S} {7,S} +7 Css u0 {3,S} {6,S} 8 *2 H u0 {1,S} 9 H u0 {1,S} """, @@ -2112,12 +2112,12 @@ group = """ 1 *1 C u0 {2,S} {3,S} {8,S} {9,S} -2 Cs u0 {1,S} {4,S} {6,S} -3 Cs u0 {1,S} {5,S} {7,S} -4 Cs u0 {2,S} {5,S} -5 Cs u0 {3,S} {4,S} -6 Cs u0 {2,S} {7,S} -7 Cs u0 {3,S} {6,S} +2 Css u0 {1,S} {4,S} {6,S} +3 Css u0 {1,S} {5,S} {7,S} +4 Css u0 {2,S} {5,S} +5 Css u0 {3,S} {4,S} +6 Css u0 {2,S} {7,S} +7 Css u0 {3,S} {6,S} 8 *2 H u0 {1,S} 9 H u0 {1,S} """, @@ -2130,10 +2130,10 @@ group = """ 1 *1 C u0 {2,S} {4,S} {10,S} {11,S} -2 Cs u0 {1,S} {3,S} {6,S} -3 Cs u0 {2,S} {5,S} {7,S} -4 Cs u0 {1,S} {5,S} -5 Cs u0 {3,S} {4,S} +2 Css u0 {1,S} {3,S} {6,S} +3 Css u0 {2,S} {5,S} {7,S} +4 Css u0 {1,S} {5,S} +5 Css u0 {3,S} {4,S} 6 C u0 {2,S} {8,S} 7 C u0 {3,S} {9,S} 8 C u0 {6,S} {9,S} @@ -2150,10 +2150,10 @@ group = """ 1 *1 C u0 {4,S} {5,S} {10,S} {11,S} -2 Cs u0 {3,S} {4,S} {6,S} -3 Cs u0 {2,S} {5,S} {7,S} -4 Cs u0 {1,S} {2,S} -5 Cs u0 {1,S} {3,S} +2 Css u0 {3,S} {4,S} {6,S} +3 Css u0 {2,S} {5,S} {7,S} +4 Css u0 {1,S} {2,S} +5 Css u0 {1,S} {3,S} 6 C u0 {2,S} {8,S} 7 C u0 {3,S} {9,S} 8 C u0 {6,S} {9,S} @@ -2170,8 +2170,8 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} 4 *2 H u0 {1,S} 5 H u0 {1,S} 6 H u0 {2,S} @@ -2193,7 +2193,7 @@ 2 *2 H u0 {1,S} 3 H u0 {1,S} 4 O u0 {1,S} -5 [Cs,O,S] u0 {1,S} +5 [Css,O,S] u0 {1,S} """, kinetics = None, ) @@ -2207,7 +2207,7 @@ 2 *2 H u0 {1,S} 3 H u0 {1,S} 4 O u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -2217,7 +2217,7 @@ label = "C/H2/Cs\Cs2/O", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {6,S} +1 Css u0 {2,S} {3,S} {4,S} {6,S} 2 *1 C u0 {1,S} {5,S} {7,S} {8,S} 3 C u0 {1,S} {9,S} {10,S} {11,S} 4 C u0 {1,S} {12,S} {13,S} {14,S} @@ -2259,7 +2259,7 @@ 2 *2 H u0 {1,S} 3 H u0 {1,S} 4 S u0 {1,S} -5 [Cs,O,S] u0 {1,S} +5 [Css,O,S] u0 {1,S} """, kinetics = None, ) @@ -2273,7 +2273,7 @@ 2 *2 H u0 {1,S} 3 H u0 {1,S} 4 S u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -2287,7 +2287,7 @@ 2 *2 H u0 {1,S} 3 H u0 {1,S} 4 N u0 {1,S} -5 [Cs,O,S,N] u0 {1,S} +5 [Css,O,S,N] u0 {1,S} """, kinetics = None, ) @@ -2300,8 +2300,8 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} -4 [Cd,Ct,CO,CS,Cb] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +4 [Cdb,Ct,CO,CS,Cb] u0 {1,S} +5 [Css,O,S] u0 {1,S} """, kinetics = None, ) @@ -2314,8 +2314,8 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} -4 [Cd,Ct,CO,CS,Cb] u0 {1,S} -5 Cs u0 {1,S} +4 [Cdb,Ct,CO,CS,Cb] u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -2329,7 +2329,7 @@ 2 *2 H u0 {1,S} 3 H u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -2343,7 +2343,7 @@ 2 *2 H u0 {1,S} 3 H u0 {1,S} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -2357,7 +2357,7 @@ 2 *2 H u0 {1,S} 3 H u0 {1,S} 4 CO u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -2368,7 +2368,7 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} 3 CO u0 {1,S} {9,D} {10,S} 4 *2 H u0 {1,S} 5 H u0 {1,S} @@ -2387,11 +2387,11 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {6,D} 3 *2 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {2,D} +5 Css u0 {1,S} +6 Cdb u0 {2,D} """, kinetics = None, ) @@ -2402,9 +2402,9 @@ group = """ 1 *1 C u0 {2,S} {3,S} {5,S} {6,S} -2 Cs u0 {1,S} {7,S} {8,S} {9,S} -3 Cd u0 {1,S} {4,D} {10,S} -4 Cd u0 {3,D} {11,S} {12,S} +2 Css u0 {1,S} {7,S} {8,S} {9,S} +3 Cdb u0 {1,S} {4,D} {10,S} +4 Cdb u0 {3,D} {11,S} {12,S} 5 *2 H u0 {1,S} 6 H u0 {1,S} 7 H u0 {2,S} @@ -2426,7 +2426,7 @@ 2 CS u0 {1,S} {6,D} 3 *2 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S u0 {2,D} """, kinetics = None, @@ -2440,7 +2440,7 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} -4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +4 [Cdb,Ct,CO,CS,Cb] u0 {1,S} 5 O u0 {1,S} """, kinetics = None, @@ -2454,7 +2454,7 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} -4 [Cd,Ct,CO,CS,Cb] u0 {1,S} +4 [Cdb,Ct,CO,CS,Cb] u0 {1,S} 5 S u0 {1,S} """, kinetics = None, @@ -2494,7 +2494,7 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {6,D} 3 *2 H u0 {1,S} 4 H u0 {1,S} 5 S u0 {1,S} @@ -2526,8 +2526,8 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} -4 [Cd,Ct,CO,CS,Cb] u0 {1,S} -5 [Cd,Ct,CO,CS,Cb] u0 {1,S} +4 [Cdb,Ct,CO,CS,Cb] u0 {1,S} +5 [Cdb,Ct,CO,CS,Cb] u0 {1,S} """, kinetics = None, ) @@ -2622,7 +2622,7 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {6,D} 3 *2 H u0 {1,S} 4 H u0 {1,S} 5 Ct u0 {1,S} @@ -2652,7 +2652,7 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {6,D} 3 *2 H u0 {1,S} 4 H u0 {1,S} 5 Cb u0 {1,S} @@ -2682,7 +2682,7 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {6,D} 3 *2 H u0 {1,S} 4 H u0 {1,S} 5 CO u0 {1,S} @@ -2712,8 +2712,8 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 *2 H u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} @@ -2730,7 +2730,7 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 CS u0 {1,S} {7,D} 6 C u0 {4,D} 7 S u0 {5,D} @@ -2775,9 +2775,9 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 [Cs,O,S,N] u0 {1,S} -4 [Cs,O,S,N] u0 {1,S} -5 [Cs,O,S,N] u0 {1,S} +3 [Css,O,S,N] u0 {1,S} +4 [Css,O,S,N] u0 {1,S} +5 [Css,O,S,N] u0 {1,S} """, kinetics = None, ) @@ -2789,9 +2789,9 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -2802,9 +2802,9 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {6,S} -2 Cs u0 {1,S} {5,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} +2 Css u0 {1,S} {5,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} 5 [O,S] u0 {2,S} {15,S} 6 *2 H u0 {1,S} 7 H u0 {2,S} @@ -2825,11 +2825,11 @@ label = "C/H/Cs2/Cs\Cs|O", group = """ -1 *1 Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cs u0 {1,S} {5,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {13,S} {14,S} {15,S} -5 Cs u0 {2,S} {12,S} {16,S} {17,S} +1 *1 Css u0 {2,S} {3,S} {4,S} {6,S} +2 Css u0 {1,S} {5,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {13,S} {14,S} {15,S} +5 Css u0 {2,S} {12,S} {16,S} {17,S} 6 *2 H u0 {1,S} 7 H u0 {2,S} 8 H u0 {2,S} @@ -2852,12 +2852,12 @@ group = """ 1 *1 C u0 {2,S} {3,S} {6,S} {7,S} -2 Cs u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} -4 Cs u0 {2,S} {5,S} -5 Cs u0 {3,S} {4,S} +2 Css u0 {1,S} {4,S} +3 Css u0 {1,S} {5,S} +4 Css u0 {2,S} {5,S} +5 Css u0 {3,S} {4,S} 6 *2 H u0 {1,S} -7 Cs u0 {1,S} +7 Css u0 {1,S} """, kinetics = None, ) @@ -2868,12 +2868,12 @@ group = """ 1 *1 C u0 {3,S} {4,S} {5,S} {8,S} -2 Cs u0 {3,S} {6,S} {7,S} -3 Cs u0 {1,S} {2,S} -4 Cs u0 {1,S} {6,S} -5 Cs u0 {1,S} {7,S} -6 Cs u0 {2,S} {4,S} -7 Cs u0 {2,S} {5,S} +2 Css u0 {3,S} {6,S} {7,S} +3 Css u0 {1,S} {2,S} +4 Css u0 {1,S} {6,S} +5 Css u0 {1,S} {7,S} +6 Css u0 {2,S} {4,S} +7 Css u0 {2,S} {5,S} 8 *2 H u0 {1,S} """, kinetics = None, @@ -2885,13 +2885,13 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {9,S} -2 Cs u0 {1,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} -4 Cs u0 {1,S} {8,S} -5 Cs u0 {2,S} {7,S} -6 Cs u0 {2,S} {8,S} -7 Cs u0 {3,S} {5,S} -8 Cs u0 {4,S} {6,S} +2 Css u0 {1,S} {5,S} {6,S} +3 Css u0 {1,S} {7,S} +4 Css u0 {1,S} {8,S} +5 Css u0 {2,S} {7,S} +6 Css u0 {2,S} {8,S} +7 Css u0 {3,S} {5,S} +8 Css u0 {4,S} {6,S} 9 *2 H u0 {1,S} """, kinetics = None, @@ -2905,8 +2905,8 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 N u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -2919,8 +2919,8 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 O u0 {1,S} -4 [Cs,O] u0 {1,S} -5 [Cs,O] u0 {1,S} +4 [Css,O] u0 {1,S} +5 [Css,O] u0 {1,S} """, kinetics = None, ) @@ -2933,8 +2933,8 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 O u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -2948,7 +2948,7 @@ 2 *2 H u0 {1,S} 3 O u0 {1,S} 4 O u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -2975,8 +2975,8 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 S u0 {1,S} -4 [Cs,S] u0 {1,S} -5 [Cs,S] u0 {1,S} +4 [Css,S] u0 {1,S} +5 [Css,S] u0 {1,S} """, kinetics = None, ) @@ -2989,8 +2989,8 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 S u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3004,7 +3004,7 @@ 2 *2 H u0 {1,S} 3 S u0 {1,S} 4 S u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3032,7 +3032,7 @@ 2 *2 H u0 {1,S} 3 O u0 {1,S} 4 S u0 {1,S} -5 [Cs,O,S] u0 {1,S} +5 [Css,O,S] u0 {1,S} """, kinetics = None, ) @@ -3046,7 +3046,7 @@ 2 *2 H u0 {1,S} 3 O u0 {1,S} 4 S u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3058,9 +3058,9 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 [Css,O,S] u0 {1,S} +5 [Css,O,S] u0 {1,S} """, kinetics = None, ) @@ -3072,9 +3072,9 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3087,8 +3087,8 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3101,8 +3101,8 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3115,8 +3115,8 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} 3 CO u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3127,10 +3127,10 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {6,D} 3 *2 H u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 C u0 {2,D} """, kinetics = None, @@ -3144,8 +3144,8 @@ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 *2 H u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 S u0 {2,D} """, kinetics = None, @@ -3158,9 +3158,9 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 4 O u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3172,9 +3172,9 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 4 S u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3188,7 +3188,7 @@ 2 *2 H u0 {1,S} 3 Cb u0 {1,S} 4 S u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3202,7 +3202,7 @@ 2 *2 H u0 {1,S} 3 Ct u0 {1,S} 4 S u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3213,10 +3213,10 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {6,D} 3 *2 H u0 {1,S} 4 S u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {2,D} """, kinetics = None, @@ -3231,7 +3231,7 @@ 2 CS u0 {1,S} {6,D} 3 *2 H u0 {1,S} 4 S u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S u0 {2,D} """, kinetics = None, @@ -3244,7 +3244,7 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 4 O u0 {1,S} 5 O u0 {1,S} """, @@ -3258,7 +3258,7 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 4 O u0 {1,S} 5 S u0 {1,S} """, @@ -3272,7 +3272,7 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 4 S u0 {1,S} 5 S u0 {1,S} """, @@ -3286,9 +3286,9 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cs,O,S] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +5 [Css,O,S] u0 {1,S} """, kinetics = None, ) @@ -3300,9 +3300,9 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 Cs u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3316,7 +3316,7 @@ 2 *2 H u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3330,7 +3330,7 @@ 2 *2 H u0 {1,S} 3 Ct u0 {1,S} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3344,7 +3344,7 @@ 2 *2 H u0 {1,S} 3 Ct u0 {1,S} 4 CO u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3358,7 +3358,7 @@ 2 *2 H u0 {1,S} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3372,7 +3372,7 @@ 2 *2 H u0 {1,S} 3 Cb u0 {1,S} 4 CO u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3386,7 +3386,7 @@ 2 *2 H u0 {1,S} 3 CO u0 {1,S} 4 CO u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3397,10 +3397,10 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {6,D} 3 *2 H u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {2,D} """, kinetics = None, @@ -3415,7 +3415,7 @@ 2 *2 H u0 {1,S} 3 Ct u0 {1,S} 4 CS u0 {1,S} {6,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S u0 {4,D} """, kinetics = None, @@ -3427,10 +3427,10 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {6,D} 3 *2 H u0 {1,S} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {2,D} """, kinetics = None, @@ -3445,7 +3445,7 @@ 2 *2 H u0 {1,S} 3 Cb u0 {1,S} 4 CS u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, kinetics = None, ) @@ -3456,10 +3456,10 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {6,D} 3 *2 H u0 {1,S} 4 CO u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {2,D} """, kinetics = None, @@ -3474,7 +3474,7 @@ 2 *2 H u0 {1,S} 3 CO u0 {1,S} 4 CS u0 {1,S} {6,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S u0 {4,D} """, kinetics = None, @@ -3486,10 +3486,10 @@ group = """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 *2 H u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -3503,9 +3503,9 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {3,D} 7 S u0 {4,D} """, @@ -3521,7 +3521,7 @@ 2 *2 H u0 {1,S} 3 CS u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S u0 {3,D} 7 S u0 {4,D} """, @@ -3535,8 +3535,8 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 5 O u0 {1,S} """, kinetics = None, @@ -3549,8 +3549,8 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 5 S u0 {1,S} """, kinetics = None, @@ -3563,9 +3563,9 @@ """ 1 *1 C u0 {2,S} {3,S} {4,S} {5,S} 2 *2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} -5 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +5 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -3628,7 +3628,7 @@ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} -4 [N3s,Cs,O2s] u0 {1,S} +4 [N3s,Css,O2s] u0 {1,S} """, kinetics = None, ) @@ -3641,7 +3641,7 @@ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -3680,7 +3680,7 @@ 1 *1 N3s u0 {2,S} {3,S} {4,S} 2 *2 H u0 {1,S} 3 H u0 {1,S} -4 [Cd,Cdd,Ct,CO,CS,N3d,N5dc] u0 {1,S} +4 [Cdb,Cdd,Ct,CO,CS,N3d,N5dc] u0 {1,S} """, kinetics = None, ) @@ -3730,7 +3730,7 @@ """ 1 *1 N3d u0 {2,S} {3,D} 2 *2 H u0 {1,S} -3 [N3d,O2d,Cd] u0 {1,D} +3 [N3d,O2d,Cdb] u0 {1,D} """, kinetics = None, ) @@ -3740,7 +3740,7 @@ label = "N3d/H/NonDeC", group = """ -1 Cd u0 {2,D} {3,S} {4,S} +1 Cdb u0 {2,D} {3,S} {4,S} 2 *1 N3d u0 {1,D} {5,S} 3 R u0 {1,S} 4 R u0 {1,S} @@ -3926,7 +3926,7 @@ label = "Y_1centerbirad", group = """ -1 *3 [Cs,Cd,CO,CS,O,S,N] u2 +1 *3 [Css,Cdb,CO,CS,O,S,N] u2 """, kinetics = None, ) @@ -3956,7 +3956,7 @@ label = "CH2_triplet", group = """ -1 *3 Cs u2 {2,S} {3,S} +1 *3 Css u2 {2,S} {3,S} 2 H u0 {1,S} 3 H u0 {1,S} """, @@ -4110,7 +4110,7 @@ group = """ 1 *3 O u1 {2,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} """, kinetics = None, ) @@ -4122,7 +4122,7 @@ """ 1 C u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} {7,S} {8,S} {9,S} -3 Cs u0 {1,S} {6,S} {10,S} {11,S} +3 Css u0 {1,S} {6,S} {10,S} {11,S} 4 C u0 {1,S} {12,S} {13,S} {14,S} 5 H u0 {1,S} 6 *3 O u1 {3,S} @@ -4178,7 +4178,7 @@ group = """ 1 *3 O u1 {2,S} -2 [Cd,Ct,Cb,CO,CS,N3d,N3t,N5dc] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS,N3d,N3t,N5dc] u0 {1,S} """, kinetics = None, ) @@ -4189,7 +4189,7 @@ group = """ 1 *3 O u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -4199,9 +4199,9 @@ label = "O_rad/Cd", group = """ -1 Cd u0 {2,S} {3,D} +1 Cdb u0 {2,S} {3,D} 2 *3 O u1 {1,S} -3 [Cd,Cdd] u0 {1,D} +3 [Cdb,Cdd] u0 {1,D} """, kinetics = None, ) @@ -4211,8 +4211,8 @@ label = "O_rad/Cd\H_Cd\H2", group = """ -1 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} {6,S} +1 Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} {5,S} {6,S} 3 *3 O u1 {1,S} 4 H u0 {1,S} 5 H u0 {2,S} @@ -4226,11 +4226,11 @@ label = "O_rad/Cd\H_Cd\H\Cs", group = """ -1 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} {6,S} +1 Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} {5,S} {6,S} 3 *3 O u1 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Css u0 {2,S} 6 H u0 {2,S} """, kinetics = None, @@ -4242,11 +4242,11 @@ group = """ 1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} {4,S} +3 Cdb u0 {2,D} {5,S} {6,S} 4 H u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +5 Css u0 {3,S} +6 Css u0 {3,S} """, kinetics = None, ) @@ -4256,10 +4256,10 @@ label = "O_rad/Cd\Cs_Cd\H2", group = """ -1 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} {6,S} +1 Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} {5,S} {6,S} 3 *3 O u1 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {2,S} 6 H u0 {2,S} """, @@ -4272,10 +4272,10 @@ group = """ 1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} {6,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} +2 Cdb u0 {1,S} {3,D} {4,S} +3 Cdb u0 {2,D} {5,S} {6,S} +4 Css u0 {2,S} +5 Css u0 {3,S} 6 H u0 {3,S} """, kinetics = None, @@ -4287,11 +4287,11 @@ group = """ 1 *3 O u1 {2,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} {5,S} {6,S} -4 Cs u0 {2,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} +2 Cdb u0 {1,S} {3,D} {4,S} +3 Cdb u0 {2,D} {5,S} {6,S} +4 Css u0 {2,S} +5 Css u0 {3,S} +6 Css u0 {3,S} """, kinetics = None, ) @@ -4358,7 +4358,7 @@ group = """ 1 *3 S2s u1 {2,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} """, kinetics = None, ) @@ -4402,7 +4402,7 @@ group = """ 1 *3 S2s u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -4445,7 +4445,7 @@ label = "S_rad/Cd", group = """ -1 Cd u0 {2,S} {3,D} +1 Cdb u0 {2,S} {3,D} 2 *3 S2s u1 {1,S} 3 C u0 {1,D} """, @@ -4726,7 +4726,7 @@ group = """ 1 *3 C u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +2 Cdb u0 {1,D} {4,S} 3 H u0 {1,S} 4 R u0 {2,S} """, @@ -4738,7 +4738,7 @@ label = "Cd_Cd\H2_pri_rad", group = """ -1 Cd u0 {2,D} {3,S} {4,S} +1 Cdb u0 {2,D} {3,S} {4,S} 2 *3 C u1 {1,D} {5,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -4752,9 +4752,9 @@ label = "Cd_Cd\H\Cs_pri_rad", group = """ -1 Cd u0 {2,D} {3,S} {4,S} +1 Cdb u0 {2,D} {3,S} {4,S} 2 *3 C u1 {1,D} {5,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {2,S} """, @@ -4766,9 +4766,9 @@ label = "Cd_Cd\H\Cs|H2|Cs_pri_rad", group = """ -1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} {7,S} -3 *3 Cd u1 {2,D} {8,S} +1 Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} {7,S} +3 *3 Cdb u1 {2,D} {8,S} 4 C u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} @@ -4783,10 +4783,10 @@ label = "Cd_Cd\Cs2_pri_rad", group = """ -1 Cd u0 {2,D} {3,S} {4,S} -2 *3 Cd u1 {1,D} {5,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 Cdb u0 {2,D} {3,S} {4,S} +2 *3 Cdb u1 {1,D} {5,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {2,S} """, kinetics = None, @@ -4797,8 +4797,8 @@ label = "Cd_sec_rad", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 Cdb u1 {2,D} {3,S} +2 Cdb u0 {1,D} {4,S} 3 R!H u0 {1,S} 4 R u0 {2,S} """, @@ -4810,9 +4810,9 @@ label = "Cd_rad/NonDeC", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} -3 Cs u0 {1,S} +1 *3 Cdb u1 {2,D} {3,S} +2 Cdb u0 {1,D} {4,S} +3 Css u0 {1,S} 4 R u0 {2,S} """, kinetics = None, @@ -4823,11 +4823,11 @@ label = "Cd_Cd\H2_rad/Cs", group = """ -1 Cd u0 {2,D} {3,S} {4,S} -2 *3 Cd u1 {1,D} {5,S} +1 Cdb u0 {2,D} {3,S} {4,S} +2 *3 Cdb u1 {1,D} {5,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Css u0 {2,S} """, kinetics = None, ) @@ -4837,13 +4837,13 @@ label = "Cd_Cd\H\Cs_rad/Cs", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cd u0 {3,D} {7,S} {8,S} -3 *3 Cd u1 {1,S} {2,D} +1 Css u0 {3,S} {4,S} {5,S} {6,S} +2 Cdb u0 {3,D} {7,S} {8,S} +3 *3 Cdb u1 {1,S} {2,D} 4 H u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} -7 Cs u0 {2,S} +7 Css u0 {2,S} 8 H u0 {2,S} """, kinetics = None, @@ -4854,8 +4854,8 @@ label = "Cd_rad/NonDeO", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 Cdb u1 {2,D} {3,S} +2 Cdb u0 {1,D} {4,S} 3 O u0 {1,S} 4 R u0 {2,S} """, @@ -4867,8 +4867,8 @@ label = "Cd_rad/NonDeS", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 Cdb u1 {2,D} {3,S} +2 Cdb u0 {1,D} {4,S} 3 S u0 {1,S} 4 R u0 {2,S} """, @@ -4880,8 +4880,8 @@ label = "Cd_rad/NonDeN", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 Cdb u1 {2,D} {3,S} +2 Cdb u0 {1,D} {4,S} 3 N u0 {1,S} 4 R u0 {2,S} """, @@ -4893,9 +4893,9 @@ label = "Cd_rad/OneDe", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +1 *3 Cdb u1 {2,D} {3,S} +2 Cdb u0 {1,D} {4,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 4 R u0 {2,S} """, kinetics = None, @@ -4906,8 +4906,8 @@ label = "Cd_rad/Ct", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 Cdb u1 {2,D} {3,S} +2 Cdb u0 {1,D} {4,S} 3 Ct u0 {1,S} 4 R u0 {2,S} """, @@ -4919,8 +4919,8 @@ label = "Cd_rad/Cb", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 Cdb u1 {2,D} {3,S} +2 Cdb u0 {1,D} {4,S} 3 Cb u0 {1,S} 4 R u0 {2,S} """, @@ -4932,8 +4932,8 @@ label = "Cd_rad/CO", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {4,S} +1 *3 Cdb u1 {2,D} {3,S} +2 Cdb u0 {1,D} {4,S} 3 CO u0 {1,S} 4 R u0 {2,S} """, @@ -4945,9 +4945,9 @@ label = "Cd_rad/Cd", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {5,S} -3 Cd u0 {1,S} {4,D} +1 *3 Cdb u1 {2,D} {3,S} +2 Cdb u0 {1,D} {5,S} +3 Cdb u0 {1,S} {4,D} 4 C u0 {3,D} 5 R u0 {2,S} """, @@ -4959,8 +4959,8 @@ label = "Cd_rad/CS", group = """ -1 *3 Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} {5,S} +1 *3 Cdb u1 {2,D} {3,S} +2 Cdb u0 {1,D} {5,S} 3 CS u0 {1,S} {4,D} 4 S u0 {3,D} 5 R u0 {2,S} @@ -4973,7 +4973,7 @@ label = "Cd_allenic_rad", group = """ -1 *3 Cd u1 {2,D} {3,S} +1 *3 Cdb u1 {2,D} {3,S} 2 Cdd u0 {1,D} 3 R u0 {1,S} """, @@ -4985,7 +4985,7 @@ label = "Cd_Cdd_rad/H", group = """ -1 *3 Cd u1 {2,D} {3,S} +1 *3 Cdb u1 {2,D} {3,S} 2 Cdd u0 {1,D} 3 H u0 {1,S} """, @@ -5047,7 +5047,7 @@ """ 1 *3 C u1 {2,D} {3,S} 2 O u0 {1,D} -3 [Cs,O,S] u0 {1,S} +3 [Css,O,S] u0 {1,S} """, kinetics = None, ) @@ -5059,7 +5059,7 @@ """ 1 *3 C u1 {2,D} {3,S} 2 O u0 {1,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} """, kinetics = None, ) @@ -5071,7 +5071,7 @@ """ 1 *3 C u1 {2,D} {3,S} 2 O u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -5119,7 +5119,7 @@ """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} -3 [Cs,O,S] u0 {1,S} +3 [Css,O,S] u0 {1,S} """, kinetics = None, ) @@ -5131,7 +5131,7 @@ """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} """, kinetics = None, ) @@ -5167,7 +5167,7 @@ """ 1 *3 C u1 {2,D} {3,S} 2 S u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -5214,7 +5214,7 @@ group = """ 1 *3 C u1 {2,S} {3,D} -2 Cd u0 {1,S} {4,D} +2 Cdb u0 {1,S} {4,D} 3 S u0 {1,D} 4 C u0 {2,D} """, @@ -5281,7 +5281,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 H u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -5291,7 +5291,7 @@ label = "C_rad/H2/Cs\H3", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -5307,7 +5307,7 @@ label = "C_rad/H2/Cs\Cs2\O", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} 3 C u0 {1,S} 4 [O,S] u0 {1,S} @@ -5323,7 +5323,7 @@ label = "C_rad/H2/Cs\H\Cs\Cs|O", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} 3 C u0 {1,S} {8,S} 4 C u0 {1,S} @@ -5340,7 +5340,7 @@ label = "C_rad/H2/Cs\H\Cs|Cs\O", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} 3 C u0 {1,S} {8,S} 4 [O,S] u0 {1,S} @@ -5357,7 +5357,7 @@ label = "C_rad/H2/Cs\H2\Cs|Cs|O", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {8,S} {9,S} 3 C u0 {1,S} {6,S} {7,S} 4 H u0 {1,S} @@ -5375,7 +5375,7 @@ label = "C_rad/H2/Cs\H2\Cs|Cs#O", group = """ -1 Cs u0 {2,S} {3,S} {5,S} {6,S} +1 Css u0 {2,S} {3,S} {5,S} {6,S} 2 *3 C u1 {1,S} {7,S} {8,S} 3 C u0 {1,S} {4,S} 4 C u0 {3,S} {9,S} @@ -5548,8 +5548,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -5559,13 +5559,13 @@ label = "C_rad/H/NonDeC_5ring_fused6_1", group = """ -1 Cs u0 {3,S} {4,S} {6,S} -2 Cs u0 {4,S} {5,S} {7,S} +1 Css u0 {3,S} {4,S} {6,S} +2 Css u0 {4,S} {5,S} {7,S} 3 *3 C u1 {1,S} {5,S} {8,S} -4 Cs u0 {1,S} {2,S} -5 Cs u0 {2,S} {3,S} -6 Cs u0 {1,S} {7,S} -7 Cs u0 {2,S} {6,S} +4 Css u0 {1,S} {2,S} +5 Css u0 {2,S} {3,S} +6 Css u0 {1,S} {7,S} +7 Css u0 {2,S} {6,S} 8 H u0 {3,S} """, kinetics = None, @@ -5577,12 +5577,12 @@ group = """ 1 *3 C u1 {2,S} {3,S} {8,S} -2 Cs u0 {1,S} {4,S} {6,S} -3 Cs u0 {1,S} {5,S} {7,S} -4 Cs u0 {2,S} {5,S} -5 Cs u0 {3,S} {4,S} -6 Cs u0 {2,S} {7,S} -7 Cs u0 {3,S} {6,S} +2 Css u0 {1,S} {4,S} {6,S} +3 Css u0 {1,S} {5,S} {7,S} +4 Css u0 {2,S} {5,S} +5 Css u0 {3,S} {4,S} +6 Css u0 {2,S} {7,S} +7 Css u0 {3,S} {6,S} 8 H u0 {1,S} """, kinetics = None, @@ -5593,8 +5593,8 @@ label = "C_rad/H/Cs\H3/Cs\H3", group = """ -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} +1 Css u0 {3,S} {4,S} {5,S} {6,S} +2 Css u0 {3,S} {7,S} {8,S} {9,S} 3 *3 C u1 {1,S} {2,S} {10,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -5612,12 +5612,12 @@ label = "C_rad/H/NonDeC_5ring_alpha6ring", group = """ -1 Cs u0 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {4,S} {7,S} +1 Css u0 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {4,S} {7,S} 3 *3 C u1 {1,S} {6,S} {10,S} -4 Cs u0 {2,S} {6,S} +4 Css u0 {2,S} {6,S} 5 C u0 {1,S} {8,S} -6 Cs u0 {3,S} {4,S} +6 Css u0 {3,S} {4,S} 7 C u0 {2,S} {9,S} 8 C u0 {5,S} {9,S} 9 C u0 {7,S} {8,S} @@ -5631,11 +5631,11 @@ label = "C_rad/H/NonDeC_5ring_beta6ring", group = """ -1 Cs u0 {2,S} {4,S} {6,S} -2 Cs u0 {1,S} {5,S} {7,S} +1 Css u0 {2,S} {4,S} {6,S} +2 Css u0 {1,S} {5,S} {7,S} 3 *3 C u1 {4,S} {5,S} {10,S} -4 Cs u0 {1,S} {3,S} -5 Cs u0 {2,S} {3,S} +4 Css u0 {1,S} {3,S} +5 Css u0 {2,S} {3,S} 6 C u0 {1,S} {8,S} 7 C u0 {2,S} {9,S} 8 C u0 {6,S} {9,S} @@ -5650,12 +5650,12 @@ label = "C_rad/H/Cs\H2\CO/Cs", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} 3 [CO,CS] u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cs u0 {2,S} +6 Css u0 {2,S} 7 H u0 {2,S} """, kinetics = None, @@ -5666,8 +5666,8 @@ label = "C_rad/H/Cs\H2\Cs/Cs\H2\O", group = """ -1 Cs u0 {3,S} {4,S} {6,S} {7,S} -2 Cs u0 {4,S} {5,S} {11,S} {12,S} +1 Css u0 {3,S} {4,S} {6,S} {7,S} +2 Css u0 {4,S} {5,S} {11,S} {12,S} 3 C u0 {1,S} {8,S} {9,S} {10,S} 4 *3 C u1 {1,S} {2,S} {13,S} 5 [O,S] u0 {2,S} {14,S} @@ -5689,9 +5689,9 @@ label = "C_rad/H/Cs\H\Cs\O/Cs", group = """ -1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cs u0 {1,S} {7,S} {8,S} {9,S} -3 Cs u0 {4,S} {10,S} {11,S} {12,S} +1 Css u0 {2,S} {4,S} {5,S} {6,S} +2 Css u0 {1,S} {7,S} {8,S} {9,S} +3 Css u0 {4,S} {10,S} {11,S} {12,S} 4 *3 C u1 {1,S} {3,S} {13,S} 5 [O2s,S2s] u0 {1,S} {14,S} 6 H u0 {1,S} @@ -5712,9 +5712,9 @@ label = "C_rad/H/Cs\H2\Cs|O/Cs", group = """ -1 Cs u0 {2,S} {4,S} {6,S} {7,S} +1 Css u0 {2,S} {4,S} {6,S} {7,S} 2 C u0 {1,S} {5,S} {8,S} {9,S} -3 Cs u0 {4,S} {10,S} {11,S} {12,S} +3 Css u0 {4,S} {10,S} {11,S} {12,S} 4 *3 C u1 {1,S} {3,S} {13,S} 5 [O,S] u0 {2,S} {14,S} 6 H u0 {1,S} @@ -5738,7 +5738,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 O u0 {1,S} -4 [Cs,O,S] u0 {1,S} +4 [Css,O,S] u0 {1,S} """, kinetics = None, ) @@ -5750,7 +5750,7 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 O u0 {1,S} """, kinetics = None, @@ -5761,11 +5761,11 @@ label = "C_rad/H/Cs\H2\Cs/O", group = """ -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 *3 C u1 {1,S} {6,S} {7,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 H u0 {2,S} 7 O u0 {2,S} """, @@ -5777,8 +5777,8 @@ label = "C_rad/H/Cs\H2\Cs|H2|Cs/O", group = """ -1 Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cs u0 {1,S} {4,S} {8,S} {9,S} +1 Css u0 {2,S} {3,S} {6,S} {7,S} +2 Css u0 {1,S} {4,S} {8,S} {9,S} 3 C u0 {1,S} {10,S} {11,S} {12,S} 4 *3 C u1 {2,S} {5,S} {13,S} 5 O u0 {4,S} {14,S} @@ -5800,7 +5800,7 @@ label = "C_rad/H/Cs\H\Cs2/O", group = """ -1 Cs u0 {2,S} {4,S} {5,S} {6,S} +1 Css u0 {2,S} {4,S} {5,S} {6,S} 2 *3 C u1 {1,S} {3,S} {7,S} 3 O u0 {2,S} {8,S} 4 C u0 {1,S} @@ -5833,7 +5833,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 S u0 {1,S} -4 [Cs,S,O] u0 {1,S} +4 [Css,S,O] u0 {1,S} """, kinetics = None, ) @@ -5846,7 +5846,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 S u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -5869,9 +5869,9 @@ label = "C_rad/H/NonDeCN", group = """ -1 *3 Cs u1 {2,S} {3,S} {4,S} +1 *3 Css u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 N u0 {1,S} """, kinetics = None, @@ -5910,8 +5910,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S,N] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 [Css,O,S,N] u0 {1,S} """, kinetics = None, ) @@ -5923,8 +5923,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -5937,7 +5937,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -5950,7 +5950,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -5962,7 +5962,7 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 CO u0 {1,S} """, kinetics = None, @@ -5973,7 +5973,7 @@ label = "C_rad/H/CO\H/Cs\H3", group = """ -1 Cs u0 {2,S} {4,S} {5,S} {6,S} +1 Css u0 {2,S} {4,S} {5,S} {6,S} 2 *3 C u1 {1,S} {3,S} {7,S} 3 CO u0 {2,S} {8,D} {9,S} 4 H u0 {1,S} @@ -5992,9 +5992,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 H u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 C u0 {2,D} """, kinetics = None, @@ -6008,7 +6008,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 CS u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6020,7 +6020,7 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 4 O u0 {1,S} """, kinetics = None, @@ -6033,7 +6033,7 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 4 S u0 {1,S} """, kinetics = None, @@ -6071,7 +6071,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 H u0 {1,S} 4 S u0 {1,S} 5 C u0 {2,D} @@ -6100,7 +6100,7 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 Cd u0 {1,S} +3 Cdb u0 {1,S} 4 N u0 {1,S} """, kinetics = None, @@ -6113,8 +6113,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -6203,7 +6203,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 H u0 {1,S} 4 Ct u0 {1,S} 5 C u0 {2,D} @@ -6231,7 +6231,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 H u0 {1,S} 4 Cb u0 {1,S} 5 C u0 {2,D} @@ -6259,7 +6259,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 H u0 {1,S} 4 CO u0 {1,S} 5 C u0 {2,D} @@ -6286,8 +6286,8 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 C u0 {2,D} 6 C u0 {3,D} @@ -6302,7 +6302,7 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 Cd u0 {1,S} {5,D} +3 Cdb u0 {1,S} {5,D} 4 CS u0 {1,S} {6,D} 5 C u0 {3,D} 6 S u0 {4,D} @@ -6344,9 +6344,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cs,O,S] u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +2 [Css,O,S] u0 {1,S} +3 [Css,O,S] u0 {1,S} +4 [Css,O,S] u0 {1,S} """, kinetics = None, ) @@ -6357,9 +6357,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +2 Css u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6370,9 +6370,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {5,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +2 Css u0 {1,S} {5,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 [O,S] u0 {2,S} """, kinetics = None, @@ -6384,12 +6384,12 @@ group = """ 1 *3 C u1 {3,S} {4,S} {5,S} -2 Cs u0 {3,S} {6,S} {7,S} -3 Cs u0 {1,S} {2,S} -4 Cs u0 {1,S} {6,S} -5 Cs u0 {1,S} {7,S} -6 Cs u0 {2,S} {4,S} -7 Cs u0 {2,S} {5,S} +2 Css u0 {3,S} {6,S} {7,S} +3 Css u0 {1,S} {2,S} +4 Css u0 {1,S} {6,S} +5 Css u0 {1,S} {7,S} +6 Css u0 {2,S} {4,S} +7 Css u0 {2,S} {5,S} """, kinetics = None, ) @@ -6400,13 +6400,13 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} -4 Cs u0 {1,S} {8,S} -5 Cs u0 {2,S} {7,S} -6 Cs u0 {2,S} {8,S} -7 Cs u0 {3,S} {5,S} -8 Cs u0 {4,S} {6,S} +2 Css u0 {1,S} {5,S} {6,S} +3 Css u0 {1,S} {7,S} +4 Css u0 {1,S} {8,S} +5 Css u0 {2,S} {7,S} +6 Css u0 {2,S} {8,S} +7 Css u0 {3,S} {5,S} +8 Css u0 {4,S} {6,S} """, kinetics = None, ) @@ -6418,8 +6418,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} -3 [Cs,O] u0 {1,S} -4 [Cs,O] u0 {1,S} +3 [Css,O] u0 {1,S} +4 [Css,O] u0 {1,S} """, kinetics = None, ) @@ -6431,8 +6431,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6444,8 +6444,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} {5,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 O u0 {2,S} """, kinetics = None, @@ -6456,9 +6456,9 @@ label = "C_rad/O/Cs/Cs\Cs", group = """ -1 Cs u0 {2,S} {4,S} {6,S} {7,S} +1 Css u0 {2,S} {4,S} {6,S} {7,S} 2 C u0 {1,S} {8,S} {9,S} {10,S} -3 Cs u0 {4,S} {11,S} {12,S} {13,S} +3 Css u0 {4,S} {11,S} {12,S} {13,S} 4 *3 C u1 {1,S} {3,S} {5,S} 5 O u0 {4,S} {14,S} 6 H u0 {1,S} @@ -6482,7 +6482,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 O u0 {1,S} 3 O u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6507,8 +6507,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 S u0 {1,S} -3 [Cs,S] u0 {1,S} -4 [Cs,S] u0 {1,S} +3 [Css,S] u0 {1,S} +4 [Css,S] u0 {1,S} """, kinetics = None, ) @@ -6520,8 +6520,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 S u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6534,7 +6534,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 S u0 {1,S} 3 S u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6558,9 +6558,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O,S] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +3 [Css,O,S] u0 {1,S} +4 [Css,O,S] u0 {1,S} """, kinetics = None, ) @@ -6571,9 +6571,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6585,8 +6585,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6598,8 +6598,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6611,8 +6611,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6623,9 +6623,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +2 Cdb u0 {1,S} {5,D} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 C u0 {2,D} """, kinetics = None, @@ -6638,8 +6638,8 @@ """ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6650,9 +6650,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 3 O u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6663,9 +6663,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 3 S u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6678,7 +6678,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} 3 S u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6691,7 +6691,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} 3 S u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6702,9 +6702,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 C u0 {2,D} """, kinetics = None, @@ -6718,7 +6718,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} 3 S u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6729,7 +6729,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 3 O u0 {1,S} 4 O u0 {1,S} """, @@ -6742,7 +6742,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 3 S u0 {1,S} 4 O u0 {1,S} """, @@ -6755,7 +6755,7 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 3 S u0 {1,S} 4 S u0 {1,S} """, @@ -6768,9 +6768,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 [Css,O,S] u0 {1,S} """, kinetics = None, ) @@ -6781,9 +6781,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6796,7 +6796,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6809,7 +6809,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6822,7 +6822,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} 3 CO u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6835,7 +6835,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6848,7 +6848,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} 3 CO u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6861,7 +6861,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} 3 CO u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6872,9 +6872,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 C u0 {2,D} """, kinetics = None, @@ -6888,7 +6888,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} 3 CS u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6899,9 +6899,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 C u0 {2,D} """, kinetics = None, @@ -6915,7 +6915,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} 3 CS u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6926,9 +6926,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 C u0 {2,D} """, kinetics = None, @@ -6942,7 +6942,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} 3 CS u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6953,9 +6953,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 C u0 {2,D} 6 C u0 {3,D} """, @@ -6968,9 +6968,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 C u0 {2,D} """, kinetics = None, @@ -6984,7 +6984,7 @@ 1 *3 C u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} 3 CS u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics = None, ) @@ -6995,8 +6995,8 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 4 O u0 {1,S} """, kinetics = None, @@ -7008,8 +7008,8 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 4 S u0 {1,S} """, kinetics = None, @@ -7021,9 +7021,9 @@ group = """ 1 *3 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics = None, ) @@ -7103,7 +7103,7 @@ group = """ 1 *3 N3d u1 {2,D} -2 [Cd,Cdd] u0 {1,D} +2 [Cdb,Cdd] u0 {1,D} """, kinetics = None, ) diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/groups.py b/test/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/groups.py index 54a40a823eb..afd21e64aa3 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/groups.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/Intra_R_Add_Exo_scission/groups.py @@ -76,9 +76,9 @@ label="Benzofulvenyl_1", group=""" 1 *1 C u1 {4,S} -4 *3 Cs u0 {1,S} {5,S} {12,S} -5 Cd u0 {4,S} {6,D} -6 Cd u0 {5,D} {7,S} +4 *3 Css u0 {1,S} {5,S} {12,S} +5 Cdb u0 {4,S} {6,D} +6 Cdb u0 {5,D} {7,S} 7 Cb u0 {6,S} {8,B} {12,B} 8 Cb u0 {7,B} {9,B} 9 Cb u0 {8,B} {10,B} @@ -97,9 +97,9 @@ label="Benzofulvenyl_2", group=""" 1 *1 C u1 {4,S} -4 *3 Cs u0 {1,S} {5,S} {12,S} -5 Cd u0 {4,S} {6,D} -6 Cd u0 {5,D} {7,S} +4 *3 Css u0 {1,S} {5,S} {12,S} +5 Cdb u0 {4,S} {6,D} +6 Cdb u0 {5,D} {7,S} 7 Cb u0 {6,S} {8,B} {12,B} 8 Cb u0 {7,B} {9,B} 9 Cb u0 {8,B} {10,B} @@ -117,9 +117,9 @@ forbidden( label="1H_naphthalene_1", group=""" -1 *1 Cs u1 {3,S} {11,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {3,D} {5,S} +1 *1 Css u1 {3,S} {11,S} +3 Cdb u0 {1,S} {4,D} +4 Cdb u0 {3,D} {5,S} 5 Cb u0 {4,S} {6,B} {10,B} 6 Cb u0 {5,B} {7,B} 7 Cb u0 {6,B} {8,B} @@ -138,9 +138,9 @@ forbidden( label="1H_naphthalene_2", group=""" -1 *1 Cs u1 {3,S} {11,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {3,D} {5,S} +1 *1 Css u1 {3,S} {11,S} +3 Cdb u0 {1,S} {4,D} +4 Cdb u0 {3,D} {5,S} 5 Cb u0 {4,S} {6,B} {10,B} 6 Cb u0 {5,B} {7,B} 7 Cb u0 {6,B} {8,B} diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/groups.py b/test/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/groups.py index b83194faecc..49a126a2a7e 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/groups.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/Intra_ene_reaction/groups.py @@ -73,9 +73,9 @@ group=""" 1 *1 C u0 {2,S} {5,S} {6,S} 2 *2 C u0 {1,S} {3,D} -3 *3 Cd u0 {2,D} {4,S} -4 *4 Cd u0 {3,S} {5,D} -5 *5 Cd u0 {1,S} {4,D} +3 *3 Cdb u0 {2,D} {4,S} +4 *4 Cdb u0 {3,S} {5,D} +5 *5 Cdb u0 {1,S} {4,D} 6 *6 H u0 {1,S} """, kinetics=None, @@ -87,8 +87,8 @@ group=""" 1 *1 C u0 {5,D} {6,S} 2 *2 C u0 {3,D} -3 *3 Cd u0 {2,D} {4,S} {7,S} -4 *4 Cd u0 {3,S} {5,D} {8,S} +3 *3 Cdb u0 {2,D} {4,S} {7,S} +4 *4 Cdb u0 {3,S} {5,D} {8,S} 5 *5 Cdd u0 {1,D} {4,D} 6 *6 H u0 {1,S} 7 R u0 {3,S} @@ -103,9 +103,9 @@ group=""" 1 *1 C u0 {5,S} {6,S} 2 *2 C u0 {3,D} -3 *3 Cd u0 {2,D} {4,S} {7,S} -4 *4 Cd u0 {3,S} {5,D} {8,S} -5 *5 Cd u0 {1,S} {4,D} {9,S} +3 *3 Cdb u0 {2,D} {4,S} {7,S} +4 *4 Cdb u0 {3,S} {5,D} {8,S} +5 *5 Cdb u0 {1,S} {4,D} {9,S} 6 *6 H u0 {1,S} 7 R u0 {3,S} 8 R u0 {4,S} @@ -121,8 +121,8 @@ 1 *1 C u0 {5,S} {6,S} 2 *2 C u0 {3,T} 3 *3 Ct u0 {2,T} {4,S} -4 *4 Cd u0 {3,S} {5,D} {8,S} -5 *5 Cd u0 {1,S} {4,D} {9,S} +4 *4 Cdb u0 {3,S} {5,D} {8,S} +5 *5 Cdb u0 {1,S} {4,D} {9,S} 6 *6 H u0 {1,S} 8 R u0 {4,S} 9 R u0 {5,S} @@ -134,7 +134,7 @@ index=8, label="CdH2_1", group=""" -1 *1 Cd u0 {2,S} {3,S} +1 *1 Cdb u0 {2,S} {3,S} 2 *6 H u0 {1,S} 3 H u0 {1,S} """, @@ -149,7 +149,7 @@ index=9, label="CdHC_1", group=""" -1 *1 Cd u0 {2,S} {3,S} +1 *1 Cdb u0 {2,S} {3,S} 2 *6 H u0 {1,S} 3 C u0 {1,S} """, @@ -164,7 +164,7 @@ index=10, label="CH3_1", group=""" -1 *1 Cs u0 {2,S} {3,S} {4,S} +1 *1 Css u0 {2,S} {3,S} {4,S} 2 *6 H u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -180,7 +180,7 @@ index=11, label="CH2(C)_1", group=""" -1 *1 Cs u0 {2,S} {3,S} {4,S} +1 *1 Css u0 {2,S} {3,S} {4,S} 2 *6 H u0 {1,S} 3 H u0 {1,S} 4 C u0 {1,S} @@ -196,7 +196,7 @@ index=12, label="CH(C)C_1", group=""" -1 *1 Cs u0 {2,S} {3,S} {4,S} +1 *1 Css u0 {2,S} {3,S} {4,S} 2 *6 H u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -212,7 +212,7 @@ index=13, label="CH=C_1", group=""" -1 *1 Cd u0 {2,S} {3,D} +1 *1 Cdb u0 {2,S} {3,D} 2 *6 H u0 {1,S} 3 C u0 {1,D} """, @@ -227,7 +227,7 @@ index=14, label="CdH2_2", group=""" -1 *2 Cd u0 {2,S} {3,S} +1 *2 Cdb u0 {2,S} {3,S} 2 H u0 {1,S} 3 H u0 {1,S} """, @@ -238,7 +238,7 @@ index=15, label="CdHC_2", group=""" -1 *2 Cd u0 {2,S} {3,S} +1 *2 Cdb u0 {2,S} {3,S} 2 H u0 {1,S} 3 C u0 {1,S} """, @@ -249,7 +249,7 @@ index=16, label="Cd(C)C_2", group=""" -1 *2 Cd u0 {2,S} {3,S} +1 *2 Cdb u0 {2,S} {3,S} 2 C u0 {1,S} 3 C u0 {1,S} """, @@ -290,7 +290,7 @@ index=20, label="CdCJ_2", group=""" -1 *2 Cd u0 {2,S} +1 *2 Cdb u0 {2,S} 2 C u1 {1,S} """, kinetics=None, @@ -300,7 +300,7 @@ index=21, label="CH(CJ)_1", group=""" -1 *1 Cs u0 {2,S} {3,S} +1 *1 Css u0 {2,S} {3,S} 2 *6 H u0 {1,S} 3 C u1 {1,S} """, @@ -317,14 +317,14 @@ group=""" 1 *1 C u0 {2,S} {5,S} {6,S} {7,S} 2 *2 C u0 {1,S} {3,D} -3 *3 Cd u0 {2,D} {4,S} -4 *4 Cd u0 {3,S} {5,D} -5 *5 Cd u0 {1,S} {4,D} {10,S} +3 *3 Cdb u0 {2,D} {4,S} +4 *4 Cdb u0 {3,S} {5,D} +5 *5 Cdb u0 {1,S} {4,D} {10,S} 6 *6 H u0 {1,S} -7 Cd u0 {1,S} {8,D} -8 Cd u0 {7,D} {9,S} -9 Cd u0 {8,S} {10,D} -10 Cd u0 {9,D} {5,S} +7 Cdb u0 {1,S} {8,D} +8 Cdb u0 {7,D} {9,S} +9 Cdb u0 {8,S} {10,D} +10 Cdb u0 {9,D} {5,S} """, kinetics=None, ) @@ -335,14 +335,14 @@ group=""" 1 *1 C u0 {2,S} {5,S} {6,S} 2 *2 C u0 {1,S} {3,D} -3 *3 Cd u0 {2,D} {4,S} {7,S} -4 *4 Cd u0 {3,S} {5,D} {10,S} -5 *5 Cd u0 {1,S} {4,D} +3 *3 Cdb u0 {2,D} {4,S} {7,S} +4 *4 Cdb u0 {3,S} {5,D} {10,S} +5 *5 Cdb u0 {1,S} {4,D} 6 *6 H u0 {1,S} -7 Cd u0 {3,S} {8,D} -8 Cd u0 {7,D} {9,S} -9 Cd u0 {8,S} {10,D} -10 Cd u0 {9,D} {4,S} +7 Cdb u0 {3,S} {8,D} +8 Cdb u0 {7,D} {9,S} +9 Cdb u0 {8,S} {10,D} +10 Cdb u0 {9,D} {4,S} """, kinetics=None, ) diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/groups.py b/test/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/groups.py index 9fe1a4daa0a..0200ebed9ae 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/groups.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/R_Addition_COm/groups.py @@ -84,7 +84,7 @@ label="O_rad/NonDe", group=""" 1 *2 O u1 {2,S} -2 [Cs,O,S2s] u0 px c0 {1,S} +2 [Css,O,S2s] u0 px c0 {1,S} """, kinetics=None, ) @@ -94,7 +94,7 @@ label="O_rad/OneDe", group=""" 1 *2 O u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics=None, ) @@ -212,7 +212,7 @@ group=""" 1 *2 C u1 {2,D} {3,S} 2 C u0 {1,D} -3 [Cs,O,S2s] u0 px c0 {1,S} +3 [Css,O,S2s] u0 px c0 {1,S} """, kinetics=None, ) @@ -223,7 +223,7 @@ group=""" 1 *2 C u1 {2,D} {3,S} 2 C u0 {1,D} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics=None, ) @@ -282,7 +282,7 @@ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 H u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, kinetics=None, ) @@ -294,7 +294,7 @@ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 H u0 {1,S} -4 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Css u0 {1,S} {5,S} {6,S} {7,S} 5 H u0 {4,S} 6 H u0 {4,S} 7 H u0 {4,S} @@ -309,7 +309,7 @@ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 H u0 {1,S} -4 Cs u0 {1,S} {5,S} {6,S} {7,S} +4 Css u0 {1,S} {5,S} {6,S} {7,S} 5 H u0 {4,S} 6 H u0 {4,S} 7 C u0 {4,S} {8,S} {9,S} {10,S} @@ -327,7 +327,7 @@ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 H u0 {1,S} -4 Cd u0 {1,S} +4 Cdb u0 {1,S} """, kinetics=None, ) @@ -422,8 +422,8 @@ group=""" 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, kinetics=None, ) @@ -434,8 +434,8 @@ group=""" 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} +3 Css u0 {1,S} {5,S} {6,S} {7,S} +4 Css u0 {1,S} {8,S} {9,S} {10,S} 5 H u0 {3,S} 6 H u0 {3,S} 7 H u0 {3,S} @@ -453,7 +453,7 @@ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 O u0 {1,S} -4 [Cs,O] u0 {1,S} +4 [Css,O] u0 {1,S} """, kinetics=None, ) @@ -464,7 +464,7 @@ group=""" 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 O u0 {1,S} """, kinetics=None, @@ -489,7 +489,7 @@ 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 [S,C] u0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +4 [Css,O,S2s] u0 px c0 {1,S} """, kinetics=None, ) @@ -500,7 +500,7 @@ group=""" 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 px c0 {1,S} """, kinetics=None, @@ -524,8 +524,8 @@ group=""" 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 [Css,O,S2s] u0 px c0 {1,S} """, kinetics=None, ) @@ -536,8 +536,8 @@ group=""" 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 px c0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 Css u0 px c0 {1,S} """, kinetics=None, ) @@ -548,7 +548,7 @@ group=""" 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 4 O u0 px c0 {1,S} """, kinetics=None, @@ -560,7 +560,7 @@ group=""" 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 4 S2s u0 px c0 {1,S} """, kinetics=None, @@ -572,8 +572,8 @@ group=""" 1 *2 C u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics=None, ) @@ -595,9 +595,9 @@ label="C_rad/NonDeC", group=""" 1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cs,O,S2s] u0 px c0 {1,S} -3 [Cs,O,S2s] u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +2 [Css,O,S2s] u0 px c0 {1,S} +3 [Css,O,S2s] u0 px c0 {1,S} +4 [Css,O,S2s] u0 px c0 {1,S} """, kinetics=None, ) @@ -607,9 +607,9 @@ label="C_rad/Cs3", group=""" 1 *2 C u1 {2,S} {3,S} {4,S} -2 Cs u0 px c0 {1,S} -3 Cs u0 px c0 {1,S} -4 Cs u0 px c0 {1,S} +2 Css u0 px c0 {1,S} +3 Css u0 px c0 {1,S} +4 Css u0 px c0 {1,S} """, kinetics=None, ) @@ -620,8 +620,8 @@ group=""" 1 *2 C u1 {2,S} {3,S} {4,S} 2 O u0 px c0 {1,S} -3 [Cs,O] u0 px c0 {1,S} -4 [Cs,O] u0 px c0 {1,S} +3 [Css,O] u0 px c0 {1,S} +4 [Css,O] u0 px c0 {1,S} """, kinetics=None, ) @@ -632,8 +632,8 @@ group=""" 1 *2 C u1 {2,S} {3,S} {4,S} 2 S2s u0 px c0 {1,S} -3 [Cs,O,S2s] u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +3 [Css,O,S2s] u0 px c0 {1,S} +4 [Css,O,S2s] u0 px c0 {1,S} """, kinetics=None, ) @@ -643,9 +643,9 @@ label="C_rad/OneDe", group=""" 1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cs,O,S2s] u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +3 [Css,O,S2s] u0 px c0 {1,S} +4 [Css,O,S2s] u0 px c0 {1,S} """, kinetics=None, ) @@ -655,9 +655,9 @@ label="C_rad/OD_Cs2", group=""" 1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 Cs u0 px c0 {1,S} -4 Cs u0 px c0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +3 Css u0 px c0 {1,S} +4 Css u0 px c0 {1,S} """, kinetics=None, ) @@ -667,9 +667,9 @@ label="C_rad/ODMustO", group=""" 1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 3 O u0 px c0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +4 [Css,O,S2s] u0 px c0 {1,S} """, kinetics=None, ) @@ -679,9 +679,9 @@ label="C_rad/TwoDe", group=""" 1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cs,O,S2s] u0 px c0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 [Css,O,S2s] u0 px c0 {1,S} """, kinetics=None, ) @@ -691,9 +691,9 @@ label="C_rad/TD_Cs", group=""" 1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 Cs u0 px c0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 Css u0 px c0 {1,S} """, kinetics=None, ) @@ -703,8 +703,8 @@ label="C_rad/TDMustO", group=""" 1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} 4 O u0 px c0 {1,S} """, kinetics=None, @@ -715,9 +715,9 @@ label="C_rad/ThreeDe", group=""" 1 *2 C u1 {2,S} {3,S} {4,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} -3 [Cd,Ct,Cb,CO,CS] u0 {1,S} -4 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +3 [Cdb,Ct,Cb,CO,CS] u0 {1,S} +4 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics=None, ) @@ -756,7 +756,7 @@ label="S_rad/NonDe", group=""" 1 *2 S u1 {2,S} -2 [Cs,O,S2s] u0 px c0 {1,S} +2 [Css,O,S2s] u0 px c0 {1,S} """, kinetics=None, ) @@ -766,7 +766,7 @@ label="S_rad/OneDe", group=""" 1 *2 S u1 {2,S} -2 [Cd,Ct,Cb,CO,CS] u0 {1,S} +2 [Cdb,Ct,Cb,CO,CS] u0 {1,S} """, kinetics=None, ) diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/groups.py b/test/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/groups.py index 83520468c1e..260f06d81ba 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/groups.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/R_Addition_MultipleBond/groups.py @@ -227,7 +227,7 @@ index=22, label="CH_quartet", group=""" -1 *3 Cs u3 p0 {2,S} +1 *3 Css u3 p0 {2,S} 2 H u0 {1,S} """, kinetics=None, diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py b/test/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py index d5da95dfe40..70d4eea0a9a 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/Singlet_Carbene_Intra_Disproportionation/groups.py @@ -134,7 +134,7 @@ index=8, label="CdJ2", group=""" -1 *1 Cd u0 p1 c0 +1 *1 Cdb u0 p1 c0 """, kinetics=None, shortDesc="", @@ -147,7 +147,7 @@ index=9, label="CsJ2H", group=""" -1 *1 Cs u0 p1 c0 {2,S} +1 *1 Css u0 p1 c0 {2,S} 2 H u0 {1,S} """, kinetics=None, @@ -161,7 +161,7 @@ index=10, label="CsJ2C", group=""" -1 *1 Cs u0 p1 c0 {2,S} +1 *1 Css u0 p1 c0 {2,S} 2 C u0 {1,S} """, kinetics=None, @@ -175,8 +175,8 @@ index=11, label="CsJ2(CsC)", group=""" -1 *1 Cs u0 p1 c0 {2,S} -2 Cs u0 {1,S} {3,S} +1 *1 Css u0 p1 c0 {2,S} +2 Css u0 {1,S} {3,S} 3 C u0 {2,S} """, kinetics=None, @@ -190,8 +190,8 @@ index=12, label="CsJ2(C=C)", group=""" -1 *1 Cs u0 p1 c0 {2,S} -2 Cd u0 {1,S} {3,D} +1 *1 Css u0 p1 c0 {2,S} +2 Cdb u0 {1,S} {3,D} 3 C u0 {2,D} """, kinetics=None, @@ -205,7 +205,7 @@ index=13, label="CdH2", group=""" -1 *2 Cd u0 {2,S} {3,S} +1 *2 Cdb u0 {2,S} {3,S} 2 *3 H u0 {1,S} 3 H u0 {1,S} """, @@ -220,7 +220,7 @@ index=14, label="CdHC", group=""" -1 *2 Cd u0 {2,S} {3,S} +1 *2 Cdb u0 {2,S} {3,S} 2 *3 H u0 {1,S} 3 C u0 {1,S} """, @@ -235,7 +235,7 @@ index=15, label="CH3", group=""" -1 *2 Cs u0 {2,S} {3,S} {4,S} +1 *2 Css u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -251,7 +251,7 @@ index=16, label="CH2(C)", group=""" -1 *2 Cs u0 {2,S} {3,S} {4,S} +1 *2 Css u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} 3 H u0 {1,S} 4 C u0 {1,S} @@ -267,10 +267,10 @@ index=17, label="CH2(C=C)", group=""" -1 *2 Cs u0 {2,S} {3,S} {4,S} +1 *2 Css u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} 3 H u0 {1,S} -4 Cd u0 {1,S} {5,D} +4 Cdb u0 {1,S} {5,D} 5 C u0 {4,D} """, kinetics=None, @@ -284,7 +284,7 @@ index=18, label="CH(C)C", group=""" -1 *2 Cs u0 {2,S} {3,S} {4,S} +1 *2 Css u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -300,7 +300,7 @@ index=19, label="CH=C", group=""" -1 *2 Cd u0 {2,S} {3,D} +1 *2 Cdb u0 {2,S} {3,D} 2 *3 H u0 {1,S} 3 C u0 {1,D} """, diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/groups.py b/test/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/groups.py index 06c38ba5c7f..f7b49f22a68 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/groups.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/intra_H_migration/groups.py @@ -246,7 +246,7 @@ index=17, label="Cd_rad_out", group=""" -1 *1 Cd u1 +1 *1 Cdb u1 """, kinetics=None, ) @@ -276,9 +276,9 @@ index=20, label="Cd_H_out_double", group=""" -1 *2 Cd u0 {2,S} {3,D} +1 *2 Cdb u0 {2,S} {3,D} 2 *3 H u0 {1,S} -3 [Cd,Cdd,O] u0 {1,D} +3 [Cdb,Cdd,O] u0 {1,D} """, kinetics=None, ) @@ -287,7 +287,7 @@ index=21, label="Cd_H_out_single", group=""" -1 *2 Cd u0 {2,S} {3,S} +1 *2 Cdb u0 {2,S} {3,S} 2 *3 H u0 {1,S} 3 R u0 {1,S} """, @@ -298,7 +298,7 @@ index=22, label="Cs_H_out", group=""" -1 *2 Cs u0 {2,S} {3,S} {4,S} +1 *2 Css u0 {2,S} {3,S} {4,S} 2 *3 H u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} diff --git a/test/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/groups.py b/test/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/groups.py index 3516ea2ca49..5ef16cd03ad 100644 --- a/test/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/groups.py +++ b/test/rmgpy/test_data/testing_database/kinetics/families/intra_substitutionS_isomerization/groups.py @@ -298,7 +298,7 @@ index=25, label="CdsJ", group=""" -1 *3 Cd u1 {2,D} +1 *3 Cdb u1 {2,D} 2 R!H u0 {1,D} """, kinetics=None, @@ -308,7 +308,7 @@ index=36, label="CsJ", group=""" -1 *3 Cs u1 {2,S} {3,S} +1 *3 Css u1 {2,S} {3,S} 2 R u0 {1,S} 3 R u0 {1,S} """, @@ -351,7 +351,7 @@ label="S-CsC", group=""" 1 *1 S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 *2 C u0 {1,S} """, kinetics=None, @@ -384,7 +384,7 @@ label="S-CdC", group=""" 1 *1 S2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} +2 Cdb u0 {1,S} {4,D} 3 *2 C u0 {1,S} 4 C u0 {2,D} """, @@ -408,7 +408,7 @@ group=""" 1 *1 S2s u0 {2,S} {3,S} 2 *2 S2s u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} """, kinetics=None, ) @@ -441,7 +441,7 @@ group=""" 1 *1 S2s u0 {2,S} {3,S} 2 *2 S2s u0 {1,S} -3 Cd u0 {1,S} {4,D} +3 Cdb u0 {1,S} {4,D} 4 C u0 {3,D} """, kinetics=None, diff --git a/test/rmgpy/test_data/testing_database/solvation/groups/group.py b/test/rmgpy/test_data/testing_database/solvation/groups/group.py index f56fe237ec4..6bfa3fffc5b 100644 --- a/test/rmgpy/test_data/testing_database/solvation/groups/group.py +++ b/test/rmgpy/test_data/testing_database/solvation/groups/group.py @@ -161,7 +161,7 @@ label="S2s-CsH", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 H u0 {1,S} """, solute=SoluteData( diff --git a/test/rmgpy/test_data/testing_database/solvation/groups/longDistanceInteraction_noncyclic.py b/test/rmgpy/test_data/testing_database/solvation/groups/longDistanceInteraction_noncyclic.py index 9e16678f8f4..e33efe0fb39 100644 --- a/test/rmgpy/test_data/testing_database/solvation/groups/longDistanceInteraction_noncyclic.py +++ b/test/rmgpy/test_data/testing_database/solvation/groups/longDistanceInteraction_noncyclic.py @@ -23,8 +23,8 @@ index=1, label="int14_gauche", group=""" -1 *1 [Cs,O2s,Cd,S2s] u0 {2,S} -2 *2 Cs u0 {1,S} +1 *1 [Css,O2s,Cdb,S2s] u0 {2,S} +2 *2 Css u0 {1,S} """, solute=None, shortDesc="""""", @@ -36,8 +36,8 @@ index=2, label="CsCs", group=""" -1 *1 Cs u0 {2,S} -2 *2 Cs u0 {1,S} +1 *1 Css u0 {2,S} +2 *2 Css u0 {1,S} """, solute=None, shortDesc="""""", @@ -49,11 +49,11 @@ index=3, label="CsCs-P", group=""" -1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *2 Cs u0 {1,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +1 *1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Css u0 {1,S} +3 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} """, solute=SoluteData( S=0.00000, @@ -77,11 +77,11 @@ index=4, label="CsCs-S", group=""" -1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *2 Cs u0 {1,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 Cs u0 {1,S} +1 *1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Css u0 {1,S} +3 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 Css u0 {1,S} """, solute=SoluteData( S=0.00000, @@ -105,14 +105,14 @@ index=5, label="CsCs-SS", group=""" -1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +1 *1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} """, solute=SoluteData( S=0.00000, @@ -136,14 +136,14 @@ index=6, label="CsCs-ST", group=""" -1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +1 *1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} """, solute=SoluteData( S=0.00000, @@ -167,14 +167,14 @@ index=7, label="CsCs-SQ", group=""" -1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} +1 *1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} """, solute=SoluteData( S=0.00000, @@ -198,11 +198,11 @@ index=8, label="CsCs-T", group=""" -1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *2 Cs u0 {1,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 *1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Css u0 {1,S} +3 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, solute=SoluteData( S=0.00000, @@ -226,14 +226,14 @@ index=9, label="CsCs-TT", group=""" -1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +1 *1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} """, solute=SoluteData( S=0.00000, @@ -257,20 +257,20 @@ index=10, label="CsCs-T(TTP)", group=""" -1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 *1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, solute=SoluteData( S=0.00000, @@ -294,20 +294,20 @@ index=11, label="CsCs-T(TTS)", group=""" -1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 *1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, solute=SoluteData( S=0.00000, @@ -331,14 +331,14 @@ index=12, label="CsCs-TQ", group=""" -1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} +1 *1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} """, solute=SoluteData( S=0.00000, @@ -362,11 +362,11 @@ index=13, label="CsCs-Q", group=""" -1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 *1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Css u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, solute=SoluteData( S=0.00000, @@ -390,14 +390,14 @@ index=14, label="CsCs-QQ", group=""" -1 *1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 *2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} +1 *1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 *2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} """, solute=SoluteData( S=0.00000, @@ -422,7 +422,7 @@ label="OsCs", group=""" 1 *1 O2s u0 {2,S} -2 *2 Cs u0 {1,S} +2 *2 Css u0 {1,S} """, solute=None, shortDesc="""""", @@ -435,8 +435,8 @@ label="OsCs-P", group=""" 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +2 *2 Css u0 {1,S} +3 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} """, solute=SoluteData( S=0.00000, @@ -461,8 +461,8 @@ label="OsCs-S", group=""" 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 *2 Css u0 {1,S} +3 Css u0 {1,S} """, solute=SoluteData( S=0.00000, @@ -487,11 +487,11 @@ label="OsCs-SP", group=""" 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +2 *2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 Css u0 {1,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +6 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} """, solute=SoluteData( S=0.05053, @@ -516,11 +516,11 @@ label="OsCs-SS", group=""" 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {2,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +2 *2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 Css u0 {1,S} +4 Css u0 {2,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +6 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} """, solute=SoluteData( S=0.01821, @@ -545,11 +545,11 @@ label="OsCs-ST", group=""" 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +2 *2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 Css u0 {1,S} +4 Css u0 {2,S} +5 Css u0 {2,S} +6 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} """, solute=SoluteData( S=0.03351, @@ -574,11 +574,11 @@ label="OsCs-SQ", group=""" 1 *1 O2s u0 {2,S} {3,S} -2 *2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +2 *2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 Css u0 {1,S} +4 Css u0 {2,S} +5 Css u0 {2,S} +6 Css u0 {2,S} """, solute=SoluteData( S=0.03210, @@ -602,9 +602,9 @@ index=22, label="CdCs", group=""" -1 *1 Cd u0 {2,D} {3,S} -2 Cd u0 {1,D} -3 *2 Cs u0 {1,S} +1 *1 Cdb u0 {2,D} {3,S} +2 Cdb u0 {1,D} +3 *2 Css u0 {1,S} """, solute=None, shortDesc="""""", @@ -616,10 +616,10 @@ index=23, label="CdCs-P", group=""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 *2 Cs u0 {1,S} +1 *1 Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 *2 Css u0 {1,S} """, solute=SoluteData( S=0.03660, @@ -643,10 +643,10 @@ index=24, label="CdCs-S", group=""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} -4 *2 Cs u0 {1,S} +1 *1 Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} +4 *2 Css u0 {1,S} """, solute=SoluteData( S=0.00000, @@ -670,13 +670,13 @@ index=25, label="CdCs-SP", group=""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} -4 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 *1 Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} +4 *2 Css u0 {1,S} {5,S} {6,S} {7,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +6 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, solute=SoluteData( S=-0.06923, @@ -700,13 +700,13 @@ index=26, label="CdCs-SS", group=""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} -4 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -5 Cs u0 {4,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 *1 Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} +4 *2 Css u0 {1,S} {5,S} {6,S} {7,S} +5 Css u0 {4,S} +6 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, solute=SoluteData( S=-0.02028, @@ -730,13 +730,13 @@ index=27, label="CdCs-ST", group=""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} -4 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -5 Cs u0 {4,S} -6 Cs u0 {4,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 *1 Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} +4 *2 Css u0 {1,S} {5,S} {6,S} {7,S} +5 Css u0 {4,S} +6 Css u0 {4,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, solute=SoluteData( S=-0.02097, @@ -760,13 +760,13 @@ index=28, label="CdCs-SQ", group=""" -1 *1 Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} -4 *2 Cs u0 {1,S} {5,S} {6,S} {7,S} -5 Cs u0 {4,S} -6 Cs u0 {4,S} -7 Cs u0 {4,S} +1 *1 Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} +4 *2 Css u0 {1,S} {5,S} {6,S} {7,S} +5 Css u0 {4,S} +6 Css u0 {4,S} +7 Css u0 {4,S} """, solute=SoluteData( S=-0.00597, @@ -790,14 +790,14 @@ index=29, label="int15", group=""" -1 *1 Cs u0 {2,S} {4,S} {5,S} -2 [Cs,O2s,S2s] u0 {1,S} {3,S} -3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +1 *1 Css u0 {2,S} {4,S} {5,S} +2 [Css,O2s,S2s] u0 {1,S} {3,S} +3 *2 Css u0 {2,S} {6,S} {7,S} {8,S} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {3,S} +7 Css u0 {3,S} +8 Css u0 {3,S} """, solute=None, shortDesc="""""", @@ -809,14 +809,14 @@ index=30, label="CsCsCs", group=""" -1 *1 Cs u0 {2,S} {4,S} {5,S} -2 Cs u0 {1,S} {3,S} -3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +1 *1 Css u0 {2,S} {4,S} {5,S} +2 Css u0 {1,S} {3,S} +3 *2 Css u0 {2,S} {6,S} {7,S} {8,S} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {3,S} +7 Css u0 {3,S} +8 Css u0 {3,S} """, solute=None, shortDesc="""""", @@ -828,15 +828,15 @@ index=31, label="CsCsCs-TQ", group=""" -1 *1 Cs u0 {2,S} {4,S} {5,S} {9,S} -2 Cs u0 {1,S} {3,S} -3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +1 *1 Css u0 {2,S} {4,S} {5,S} {9,S} +2 Css u0 {1,S} {3,S} +3 *2 Css u0 {2,S} {6,S} {7,S} {8,S} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {3,S} +7 Css u0 {3,S} +8 Css u0 {3,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} """, solute=SoluteData( S=0.00000, @@ -860,15 +860,15 @@ index=32, label="CsCsCs-QQ", group=""" -1 *1 Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cs u0 {1,S} {3,S} -3 *2 Cs u0 {2,S} {7,S} {8,S} {9,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +1 *1 Css u0 {2,S} {4,S} {5,S} {6,S} +2 Css u0 {1,S} {3,S} +3 *2 Css u0 {2,S} {7,S} {8,S} {9,S} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} +7 Css u0 {3,S} +8 Css u0 {3,S} +9 Css u0 {3,S} """, solute=SoluteData( S=0.00000, @@ -892,14 +892,14 @@ index=33, label="CsOsCs", group=""" -1 *1 Cs u0 {2,S} {4,S} {5,S} +1 *1 Css u0 {2,S} {4,S} {5,S} 2 O2s u0 {1,S} {3,S} -3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +3 *2 Css u0 {2,S} {6,S} {7,S} {8,S} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {3,S} +7 Css u0 {3,S} +8 Css u0 {3,S} """, solute=None, shortDesc="""""", @@ -911,15 +911,15 @@ index=34, label="CsOsCs-TQ", group=""" -1 *1 Cs u0 {2,S} {4,S} {5,S} {9,S} +1 *1 Css u0 {2,S} {4,S} {5,S} {9,S} 2 O2s u0 {1,S} {3,S} -3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +3 *2 Css u0 {2,S} {6,S} {7,S} {8,S} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {3,S} +7 Css u0 {3,S} +8 Css u0 {3,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} """, solute=SoluteData( S=-0.00592, @@ -943,15 +943,15 @@ index=35, label="CsOsCs-QQ", group=""" -1 *1 Cs u0 {2,S} {4,S} {5,S} {6,S} +1 *1 Css u0 {2,S} {4,S} {5,S} {6,S} 2 O2s u0 {1,S} {3,S} -3 *2 Cs u0 {2,S} {7,S} {8,S} {9,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +3 *2 Css u0 {2,S} {7,S} {8,S} {9,S} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} +7 Css u0 {3,S} +8 Css u0 {3,S} +9 Css u0 {3,S} """, solute=SoluteData( S=0.00000, @@ -975,14 +975,14 @@ index=36, label="CsSsCs", group=""" -1 *1 Cs u0 {2,S} {4,S} {5,S} +1 *1 Css u0 {2,S} {4,S} {5,S} 2 S2s u0 {1,S} {3,S} -3 *2 Cs u0 {2,S} {6,S} {7,S} {8,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} +3 *2 Css u0 {2,S} {6,S} {7,S} {8,S} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {3,S} +7 Css u0 {3,S} +8 Css u0 {3,S} """, solute=None, shortDesc="""""", @@ -994,15 +994,15 @@ index=37, label="CsSsCs-QQ", group=""" -1 *1 Cs u0 {2,S} {4,S} {5,S} {6,S} +1 *1 Css u0 {2,S} {4,S} {5,S} {6,S} 2 S2s u0 {1,S} {3,S} -3 *2 Cs u0 {2,S} {7,S} {8,S} {9,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +3 *2 Css u0 {2,S} {7,S} {8,S} {9,S} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} +7 Css u0 {3,S} +8 Css u0 {3,S} +9 Css u0 {3,S} """, solute=SoluteData( S=0.01584, diff --git a/test/rmgpy/test_data/testing_database/solvation/groups/radical.py b/test/rmgpy/test_data/testing_database/solvation/groups/radical.py index b73071b68a0..fd2712783d3 100644 --- a/test/rmgpy/test_data/testing_database/solvation/groups/radical.py +++ b/test/rmgpy/test_data/testing_database/solvation/groups/radical.py @@ -77,7 +77,7 @@ index=14, label="N3d_guanidine", group=""" -1 Cd u0 {2,D} {3,S} {4,S} +1 Cdb u0 {2,D} {3,S} {4,S} 2 * N3d u1 {1,D} 3 N3s u0 {1,S} {5,S} {6,S} 4 N3s u0 {1,S} {7,S} {8,S} diff --git a/test/rmgpy/test_data/testing_database/solvation/groups/ring.py b/test/rmgpy/test_data/testing_database/solvation/groups/ring.py index 7b31e77b87f..901f6170417 100644 --- a/test/rmgpy/test_data/testing_database/solvation/groups/ring.py +++ b/test/rmgpy/test_data/testing_database/solvation/groups/ring.py @@ -78,9 +78,9 @@ index=5, label="Cyclopropane", group=""" -1 * Cs u0 {2,S} {3,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {1,S} {2,S} +1 * Css u0 {2,S} {3,S} +2 Css u0 {1,S} {3,S} +3 Css u0 {1,S} {2,S} """, solute=SoluteData( S=0.08944, @@ -105,8 +105,8 @@ label="Ethylene_oxide", group=""" 1 * O2s u0 {2,S} {3,S} -2 [Cs,N] u0 {1,S} {3,S} -3 [Cs,N] u0 {1,S} {2,S} +2 [Css,N] u0 {1,S} {3,S} +3 [Css,N] u0 {1,S} {2,S} """, solute=SoluteData( S=0.26498, @@ -131,8 +131,8 @@ label="Ethyleneimine", group=""" 1 * N u0 {2,S} {3,S} -2 [Cs,N,S] u0 {1,S} {3,S} -3 [Cs,N,S] u0 {1,S} {2,S} +2 [Css,N,S] u0 {1,S} {3,S} +3 [Css,N,S] u0 {1,S} {2,S} """, solute=SoluteData( S=0.07140, diff --git a/test/rmgpy/test_data/testing_database/thermo/groups/adsorptionPt111.py b/test/rmgpy/test_data/testing_database/thermo/groups/adsorptionPt111.py index 2de75959e5a..d7d76d08543 100644 --- a/test/rmgpy/test_data/testing_database/thermo/groups/adsorptionPt111.py +++ b/test/rmgpy/test_data/testing_database/thermo/groups/adsorptionPt111.py @@ -2087,7 +2087,7 @@ group=""" 1 X u0 p0 c0 2 N u0 p1 c0 {3,S} {4,S} {5,S} -3 Cs u0 p0 c0 {2,S} +3 Css u0 p0 c0 {2,S} 4 R u0 p0 c0 {2,S} 5 R u0 p0 c0 {2,S} """, diff --git a/test/rmgpy/test_data/testing_database/thermo/groups/gauche.py b/test/rmgpy/test_data/testing_database/thermo/groups/gauche.py index c590ea2f14a..68d18813718 100644 --- a/test/rmgpy/test_data/testing_database/thermo/groups/gauche.py +++ b/test/rmgpy/test_data/testing_database/thermo/groups/gauche.py @@ -10,7 +10,7 @@ index=0, label="CsOsCdSs", group=""" -1 * [Cs,O2s,Cd,S2s] u0 +1 * [Css,O2s,Cdb,S2s] u0 """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -28,7 +28,7 @@ index=1, label="Cs(RRRR)", group=""" -1 * Cs u0 +1 * Css u0 """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -46,11 +46,11 @@ index=2, label="Cs(CsRRR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} +3 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -68,14 +68,14 @@ index=3, label="Cs(Cs(CsRR)RRR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -93,14 +93,14 @@ index=4, label="Cs(Cs(CsCsR)RRR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -118,14 +118,14 @@ index=5, label="Cs(Cs(CsCsCs)RRR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -143,11 +143,11 @@ index=6, label="Cs(CsCsRR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} +3 Css u0 {1,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -165,17 +165,17 @@ index=7, label="Cs(Cs(CsRR)CsRR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -193,17 +193,17 @@ index=8, label="Cs(Cs(CsRR)Cs(CsRR)RR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -221,17 +221,17 @@ index=9, label="Cs(Cs(CsCsR)CsRR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -249,17 +249,17 @@ index=10, label="Cs(Cs(CsCsR)Cs(CsRR)RR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -277,17 +277,17 @@ index=11, label="Cs(Cs(CsCsR)Cs(CsCsR)RR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -305,17 +305,17 @@ index=12, label="Cs(Cs(CsCsCs)CsRR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -333,17 +333,17 @@ index=13, label="Cs(Cs(CsCsCs)Cs(CsRR)RR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -361,17 +361,17 @@ index=14, label="Cs(Cs(CsCsCs)Cs(CsCsR)RR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -389,17 +389,17 @@ index=15, label="Cs(Cs(CsCsCs)Cs(CsCsCs)RR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 Css u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -417,11 +417,11 @@ index=16, label="Cs(CsCsCsR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -439,20 +439,20 @@ index=17, label="Cs(Cs(CsRR)CsCsR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -470,20 +470,20 @@ index=18, label="Cs(Cs(CsRR)Cs(CsRR)CsR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -501,20 +501,20 @@ index=19, label="Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)R)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -532,20 +532,20 @@ index=20, label="Cs(Cs(CsCsR)CsCsR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -563,20 +563,20 @@ index=21, label="Cs(Cs(CsCsR)Cs(CsRR)CsR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -594,20 +594,20 @@ index=22, label="Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)R)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -625,20 +625,20 @@ index=23, label="Cs(Cs(CsCsR)Cs(CsCsR)CsR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -656,20 +656,20 @@ index=24, label="Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)R)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -687,20 +687,20 @@ index=25, label="Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)R)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -718,20 +718,20 @@ index=26, label="Cs(Cs(CsCsCs)CsCsR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -749,20 +749,20 @@ index=27, label="Cs(Cs(CsCsCs)Cs(CsRR)CsR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -780,20 +780,20 @@ index=28, label="Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)R)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -811,20 +811,20 @@ index=29, label="Cs(Cs(CsCsCs)Cs(CsCsR)CsR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -842,20 +842,20 @@ index=30, label="Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)R)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -873,20 +873,20 @@ index=31, label="Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)R)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -904,20 +904,20 @@ index=32, label="Cs(Cs(CsCsCs)Cs(CsCsCs)CsR)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 Css u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -935,20 +935,20 @@ index=33, label="Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)R)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 Css u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -966,20 +966,20 @@ index=34, label="Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)R)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 Css u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -997,20 +997,20 @@ index=35, label="Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)R)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 Cs u0 {4,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 Css u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 Css u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1028,11 +1028,11 @@ index=36, label="Cs(CsCsCsCs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1050,23 +1050,23 @@ index=37, label="Cs(Cs(CsRR)CsCsCs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1084,23 +1084,23 @@ index=38, label="Cs(Cs(CsRR)Cs(CsRR)CsCs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1118,23 +1118,23 @@ index=39, label="Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1152,23 +1152,23 @@ index=40, label="Cs(Cs(CsRR)Cs(CsRR)Cs(CsRR)Cs(CsRR))", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Css u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1186,23 +1186,23 @@ index=41, label="Cs(Cs(CsCsR)CsCsCs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1220,23 +1220,23 @@ index=42, label="Cs(Cs(CsCsR)Cs(CsRR)CsCs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1254,23 +1254,23 @@ index=43, label="Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1288,23 +1288,23 @@ index=44, label="Cs(Cs(CsCsR)Cs(CsRR)Cs(CsRR)Cs(CsRR))", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Css u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1322,23 +1322,23 @@ index=45, label="Cs(Cs(CsCsR)Cs(CsCsR)CsCs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1356,23 +1356,23 @@ index=46, label="Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1390,23 +1390,23 @@ index=47, label="Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsRR)Cs(CsRR))", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Css u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1424,23 +1424,23 @@ index=48, label="Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1458,23 +1458,23 @@ index=49, label="Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsRR))", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Css u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1492,23 +1492,23 @@ index=50, label="Cs(Cs(CsCsR)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR))", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 Cs u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Css u0 {5,S} +16 Css u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1526,23 +1526,23 @@ index=51, label="Cs(Cs(CsCsCs)CsCsCs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1560,23 +1560,23 @@ index=52, label="Cs(Cs(CsCsCs)Cs(CsRR)CsCs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1594,23 +1594,23 @@ index=53, label="Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1628,23 +1628,23 @@ index=54, label="Cs(Cs(CsCsCs)Cs(CsRR)Cs(CsRR)Cs(CsRR))", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Css u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1662,23 +1662,23 @@ index=55, label="Cs(Cs(CsCsCs)Cs(CsCsR)CsCs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1696,23 +1696,23 @@ index=56, label="Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1730,23 +1730,23 @@ index=57, label="Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsRR)Cs(CsRR))", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Css u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1764,23 +1764,23 @@ index=58, label="Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1798,23 +1798,23 @@ index=59, label="Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsRR))", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Css u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1832,23 +1832,23 @@ index=60, label="Cs(Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR)Cs(CsCsR))", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 Cs u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Css u0 {5,S} +16 Css u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1866,23 +1866,23 @@ index=61, label="Cs(Cs(CsCsCs)Cs(CsCsCs)CsCs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 Css u0 {3,S} +12 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1900,23 +1900,23 @@ index=62, label="Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 Css u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1934,23 +1934,23 @@ index=63, label="Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR)Cs(CsRR))", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 Css u0 {3,S} +12 Css u0 {4,S} +13 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Css u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1968,23 +1968,23 @@ index=64, label="Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 Css u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2002,23 +2002,23 @@ index=65, label="Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsRR))", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 Css u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Css u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2036,23 +2036,23 @@ index=66, label="Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR)Cs(CsCsR))", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -15 Cs u0 {5,S} -16 Cs u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 Css u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +15 Css u0 {5,S} +16 Css u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2070,23 +2070,23 @@ index=67, label="Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 Cs u0 {4,S} -15 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 Css u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 Css u0 {4,S} +15 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2104,23 +2104,23 @@ index=68, label="Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsRR))", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 Cs u0 {4,S} -15 Cs u0 {5,S} -16 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 Css u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 Css u0 {4,S} +15 Css u0 {5,S} +16 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2138,23 +2138,23 @@ index=69, label="Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsR))", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 Cs u0 {4,S} -15 Cs u0 {5,S} -16 Cs u0 {5,S} -17 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 Css u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 Css u0 {4,S} +15 Css u0 {5,S} +16 Css u0 {5,S} +17 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2172,23 +2172,23 @@ index=70, label="Cs(Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs)Cs(CsCsCs))", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {6,S} {7,S} {8,S} -3 Cs u0 {1,S} {9,S} {10,S} {11,S} -4 Cs u0 {1,S} {12,S} {13,S} {14,S} -5 Cs u0 {1,S} {15,S} {16,S} {17,S} -6 Cs u0 {2,S} -7 Cs u0 {2,S} -8 Cs u0 {2,S} -9 Cs u0 {3,S} -10 Cs u0 {3,S} -11 Cs u0 {3,S} -12 Cs u0 {4,S} -13 Cs u0 {4,S} -14 Cs u0 {4,S} -15 Cs u0 {5,S} -16 Cs u0 {5,S} -17 Cs u0 {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {6,S} {7,S} {8,S} +3 Css u0 {1,S} {9,S} {10,S} {11,S} +4 Css u0 {1,S} {12,S} {13,S} {14,S} +5 Css u0 {1,S} {15,S} {16,S} {17,S} +6 Css u0 {2,S} +7 Css u0 {2,S} +8 Css u0 {2,S} +9 Css u0 {3,S} +10 Css u0 {3,S} +11 Css u0 {3,S} +12 Css u0 {4,S} +13 Css u0 {4,S} +14 Css u0 {4,S} +15 Css u0 {5,S} +16 Css u0 {5,S} +17 Css u0 {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2225,8 +2225,8 @@ label="O2s(CsR)", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +2 Css u0 {1,S} +3 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2245,11 +2245,11 @@ label="O2s(Cs(CsRR)R)", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 Cs u0 {2,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 Css u0 {2,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +6 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2268,11 +2268,11 @@ label="O2s(Cs(CsCsR)R)", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 Css u0 {2,S} +5 Css u0 {2,S} +6 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2291,11 +2291,11 @@ label="O2s(Cs(CsCsCs)R)", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +4 Css u0 {2,S} +5 Css u0 {2,S} +6 Css u0 {2,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2314,8 +2314,8 @@ label="O2s(CsCs)", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 Css u0 {1,S} +3 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2334,14 +2334,14 @@ label="O2s(Cs(CsRR)Cs)", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 Css u0 {1,S} {7,S} {8,S} {9,S} +4 Css u0 {2,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +6 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2360,14 +2360,14 @@ label="O2s(Cs(CsRR)Cs(CsRR))", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -7 Cs u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 Css u0 {1,S} {7,S} {8,S} {9,S} +4 Css u0 {2,S} +5 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +6 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +7 Css u0 {3,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2386,14 +2386,14 @@ label="O2s(Cs(CsCsR)Cs)", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 Css u0 {1,S} {7,S} {8,S} {9,S} +4 Css u0 {2,S} +5 Css u0 {2,S} +6 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2412,14 +2412,14 @@ label="O2s(Cs(CsCsR)Cs(CsRR))", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -7 Cs u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 Css u0 {1,S} {7,S} {8,S} {9,S} +4 Css u0 {2,S} +5 Css u0 {2,S} +6 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +7 Css u0 {3,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2438,14 +2438,14 @@ label="O2s(Cs(CsCsR)Cs(CsCsR))", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 Css u0 {1,S} {7,S} {8,S} {9,S} +4 Css u0 {2,S} +5 Css u0 {2,S} +6 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {2,S} +7 Css u0 {3,S} +8 Css u0 {3,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2464,14 +2464,14 @@ label="O2s(Cs(CsCsCs)Cs)", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 Css u0 {1,S} {7,S} {8,S} {9,S} +4 Css u0 {2,S} +5 Css u0 {2,S} +6 Css u0 {2,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2490,14 +2490,14 @@ label="O2s(Cs(CsCsCs)Cs(CsRR))", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 Css u0 {1,S} {7,S} {8,S} {9,S} +4 Css u0 {2,S} +5 Css u0 {2,S} +6 Css u0 {2,S} +7 Css u0 {3,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2516,14 +2516,14 @@ label="O2s(Cs(CsCsCs)Cs(CsCsR))", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 Css u0 {1,S} {7,S} {8,S} {9,S} +4 Css u0 {2,S} +5 Css u0 {2,S} +6 Css u0 {2,S} +7 Css u0 {3,S} +8 Css u0 {3,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2542,14 +2542,14 @@ label="O2s(Cs(CsCsCs)Cs(CsCsCs))", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 Cs u0 {1,S} {7,S} {8,S} {9,S} -4 Cs u0 {2,S} -5 Cs u0 {2,S} -6 Cs u0 {2,S} -7 Cs u0 {3,S} -8 Cs u0 {3,S} -9 Cs u0 {3,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 Css u0 {1,S} {7,S} {8,S} {9,S} +4 Css u0 {2,S} +5 Css u0 {2,S} +6 Css u0 {2,S} +7 Css u0 {3,S} +8 Css u0 {3,S} +9 Css u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2567,10 +2567,10 @@ index=86, label="Cd(CsCs)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2588,16 +2588,16 @@ index=87, label="Cd(Cs(CsRR)Cs)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} {5,S} {6,S} {7,S} +4 Css u0 {1,S} {8,S} {9,S} {10,S} +5 Css u0 {3,S} +6 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2615,16 +2615,16 @@ index=88, label="Cd(Cs(CsRR)Cs(CsRR))", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 Cs u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} {5,S} {6,S} {7,S} +4 Css u0 {1,S} {8,S} {9,S} {10,S} +5 Css u0 {3,S} +6 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 Css u0 {4,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2642,16 +2642,16 @@ index=89, label="Cd(Cs(CsCsR)Cs)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} {5,S} {6,S} {7,S} +4 Css u0 {1,S} {8,S} {9,S} {10,S} +5 Css u0 {3,S} +6 Css u0 {3,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2669,16 +2669,16 @@ index=90, label="Cd(Cs(CsCsR)Cs(CsRR))", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 Cs u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} {5,S} {6,S} {7,S} +4 Css u0 {1,S} {8,S} {9,S} {10,S} +5 Css u0 {3,S} +6 Css u0 {3,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 Css u0 {4,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2696,16 +2696,16 @@ index=91, label="Cd(Cs(CsCsR)Cs(CsCsR))", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} -8 Cs u0 {4,S} -9 Cs u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} {5,S} {6,S} {7,S} +4 Css u0 {1,S} {8,S} {9,S} {10,S} +5 Css u0 {3,S} +6 Css u0 {3,S} +7 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {3,S} +8 Css u0 {4,S} +9 Css u0 {4,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2723,16 +2723,16 @@ index=92, label="Cd(Cs(CsCsCs)Cs)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} {5,S} {6,S} {7,S} +4 Css u0 {1,S} {8,S} {9,S} {10,S} +5 Css u0 {3,S} +6 Css u0 {3,S} +7 Css u0 {3,S} +8 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2750,16 +2750,16 @@ index=93, label="Cd(Cs(CsCsCs)Cs(CsRR))", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {4,S} -9 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} {5,S} {6,S} {7,S} +4 Css u0 {1,S} {8,S} {9,S} {10,S} +5 Css u0 {3,S} +6 Css u0 {3,S} +7 Css u0 {3,S} +8 Css u0 {4,S} +9 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2777,16 +2777,16 @@ index=94, label="Cd(Cs(CsCsCs)Cs(CsCsR))", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {4,S} -9 Cs u0 {4,S} -10 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} {5,S} {6,S} {7,S} +4 Css u0 {1,S} {8,S} {9,S} {10,S} +5 Css u0 {3,S} +6 Css u0 {3,S} +7 Css u0 {3,S} +8 Css u0 {4,S} +9 Css u0 {4,S} +10 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2804,16 +2804,16 @@ index=95, label="Cd(Cs(CsCsCs)Cs(CsCsCs))", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} {5,S} {6,S} {7,S} -4 Cs u0 {1,S} {8,S} {9,S} {10,S} -5 Cs u0 {3,S} -6 Cs u0 {3,S} -7 Cs u0 {3,S} -8 Cs u0 {4,S} -9 Cs u0 {4,S} -10 Cs u0 {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} {5,S} {6,S} {7,S} +4 Css u0 {1,S} {8,S} {9,S} {10,S} +5 Css u0 {3,S} +6 Css u0 {3,S} +7 Css u0 {3,S} +8 Css u0 {4,S} +9 Css u0 {4,S} +10 Css u0 {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2850,8 +2850,8 @@ label="S2s(CsR)", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 [Cd,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} +2 Css u0 {1,S} +3 [Cdb,Cdd,Ct,Cb,Cbf,O2s,CO,H] u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2870,7 +2870,7 @@ label="S2s(CsH)", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 H u0 {1,S} """, thermo=ThermoData( @@ -2890,11 +2890,11 @@ label="S2s(Cs(CsHH)H)", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 H u0 {2,S} -6 Cs u0 {2,S} +6 Css u0 {2,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2913,8 +2913,8 @@ label="S2s(CsCs)", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 Css u0 {1,S} +3 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), diff --git a/test/rmgpy/test_data/testing_database/thermo/groups/group.py b/test/rmgpy/test_data/testing_database/thermo/groups/group.py index fc8b56b6770..a9476d8fae6 100644 --- a/test/rmgpy/test_data/testing_database/thermo/groups/group.py +++ b/test/rmgpy/test_data/testing_database/thermo/groups/group.py @@ -237,7 +237,7 @@ label="Cb-Cs", group=""" 1 * Cb u0 {2,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -261,7 +261,7 @@ label="Cb-Cds", group=""" 1 * Cb u0 {2,S} -2 [Cd,CO] u0 {1,S} +2 [Cdb,CO] u0 {1,S} """, thermo="Cb-(Cds-Cds)", shortDesc="""""", @@ -300,7 +300,7 @@ label="Cb-(Cds-Cd)", group=""" 1 * Cb u0 {2,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 C u0 {2,D} """, thermo="Cb-(Cds-Cds)", @@ -315,8 +315,8 @@ label="Cb-(Cds-Cds)", group=""" 1 * Cb u0 {2,S} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} +2 Cdb u0 {1,S} {3,D} +3 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -340,7 +340,7 @@ label="Cb-(Cds-Cdd)", group=""" 1 * Cb u0 {2,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} """, thermo="Cb-(Cds-Cdd-Cd)", @@ -355,7 +355,7 @@ label="Cb-(Cds-Cdd-O2d)", group=""" 1 * Cb u0 {2,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {4,D} 4 O2d u0 {3,D} """, @@ -371,7 +371,7 @@ label="Cb-(Cds-Cdd-S2d)", group=""" 1 * Cb u0 {2,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {4,D} 4 S2d u0 {3,D} """, @@ -387,7 +387,7 @@ label="Cb-(Cds-Cdd-Cd)", group=""" 1 * Cb u0 {2,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {4,D} 4 C u0 {3,D} """, @@ -669,7 +669,7 @@ group=""" 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} -3 Cs u0 {1,S} +3 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -689,7 +689,7 @@ group=""" 1 * Ct u0 {2,T} {3,S} 2 N3t u0 {1,T} -3 Cd u0 {1,S} +3 Cdb u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -724,7 +724,7 @@ group=""" 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} -3 Cs u0 {1,S} +3 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -749,7 +749,7 @@ group=""" 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} -3 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} """, thermo="Ct-Ct(Cds-Cds)", shortDesc="""""", @@ -780,7 +780,7 @@ group=""" 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} -3 Cd u0 {1,S} {4,D} +3 Cdb u0 {1,S} {4,D} 4 C u0 {3,D} """, thermo="Ct-Ct(Cds-Cds)", @@ -796,8 +796,8 @@ group=""" 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {3,D} +3 Cdb u0 {1,S} {4,D} +4 Cdb u0 {3,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -822,7 +822,7 @@ group=""" 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} -3 Cd u0 {1,S} {4,D} +3 Cdb u0 {1,S} {4,D} 4 Cdd u0 {3,D} """, thermo="Ct-Ct(Cds-Cdd-Cd)", @@ -838,7 +838,7 @@ group=""" 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} -3 Cd u0 {1,S} {4,D} +3 Cdb u0 {1,S} {4,D} 4 Cdd u0 {3,D} {5,D} 5 O2d u0 {4,D} """, @@ -855,7 +855,7 @@ group=""" 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} -3 Cd u0 {1,S} {4,D} +3 Cdb u0 {1,S} {4,D} 4 Cdd u0 {3,D} {5,D} 5 S2d u0 {4,D} """, @@ -872,7 +872,7 @@ group=""" 1 * Ct u0 {2,T} {3,S} 2 Ct u0 {1,T} -3 Cd u0 {1,S} {4,D} +3 Cdb u0 {1,S} {4,D} 4 Cdd u0 {3,D} {5,D} 5 C u0 {4,D} """, @@ -994,7 +994,7 @@ group=""" 1 * Cdd u0 {2,D} {3,D} 2 N3d u0 {1,D} -3 Cd u0 {1,D} +3 Cdb u0 {1,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1093,7 +1093,7 @@ label="Cdd-CdsOd", group=""" 1 * Cdd u0 {2,D} {3,D} -2 Cd u0 {1,D} +2 Cdb u0 {1,D} 3 O2d u0 {1,D} """, thermo=ThermoData( @@ -1180,7 +1180,7 @@ label="Cdd-CdsSd", group=""" 1 * Cdd u0 {2,D} {3,D} -2 Cd u0 {1,D} +2 Cdb u0 {1,D} 3 S2d u0 {1,D} """, thermo=None, @@ -1358,7 +1358,7 @@ group=""" 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} -3 Cd u0 {1,D} +3 Cdb u0 {1,D} """, thermo="Cdd-(Cdd-Cd)(Cdd-Cd)", shortDesc="""""", @@ -1373,7 +1373,7 @@ group=""" 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} -3 Cd u0 {1,D} +3 Cdb u0 {1,D} 4 O2d u0 {2,D} """, thermo="Cdd-CdsCds", @@ -1389,7 +1389,7 @@ group=""" 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} -3 Cd u0 {1,D} +3 Cdb u0 {1,D} 4 S2d u0 {2,D} """, thermo=None, @@ -1405,7 +1405,7 @@ group=""" 1 * Cdd u0 {2,D} {3,D} 2 Cdd u0 {1,D} {4,D} -3 Cd u0 {1,D} +3 Cdb u0 {1,D} 4 C u0 {2,D} """, thermo="Cdd-CdsCds", @@ -1420,8 +1420,8 @@ label="Cdd-CdsCds", group=""" 1 * Cdd u0 {2,D} {3,D} -2 Cd u0 {1,D} -3 Cd u0 {1,D} +2 Cdb u0 {1,D} +3 Cdb u0 {1,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1444,7 +1444,7 @@ index=50, label="Cds", group=""" -1 * [Cd,CO,CS] u0 +1 * [Cdb,CO,CS] u0 """, thermo="Cds-CdsCsCs", shortDesc="""""", @@ -1480,7 +1480,7 @@ group=""" 1 * CO u0 {2,S} {3,S} {4,D} 2 N3s u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 O2d u0 {1,D} """, thermo=ThermoData( @@ -1499,10 +1499,10 @@ index=1855, label="Cd-N3dCsCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 N3d u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1525,9 +1525,9 @@ index=1856, label="Cd-N3dCsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 N3d u0 {1,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} """, thermo=ThermoData( @@ -1551,7 +1551,7 @@ index=1857, label="Cd-N3dHH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 N3d u0 {1,D} 3 H u0 {1,S} 4 H u0 {1,S} @@ -1683,7 +1683,7 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 S2s u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1740,7 +1740,7 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} """, thermo=ThermoData( @@ -1768,7 +1768,7 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} 4 H u0 {1,S} """, thermo="Cds-O2d(Cds-Cds)H", @@ -1812,7 +1812,7 @@ label="Cds-O2d(Cds-Cd)H", group=""" 1 * CO u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 O2d u0 {1,D} 4 H u0 {1,S} 5 C u0 {2,D} @@ -1841,10 +1841,10 @@ label="Cds-O2d(Cds-Cds)H", group=""" 1 * CO u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 O2d u0 {1,D} 4 H u0 {1,S} -5 Cd u0 {2,D} +5 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -1868,7 +1868,7 @@ label="Cds-O2d(Cds-Cdd)H", group=""" 1 * CO u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 O2d u0 {1,D} 4 H u0 {1,S} 5 Cdd u0 {2,D} @@ -1885,7 +1885,7 @@ label="Cds-O2d(Cds-Cdd-O2d)H", group=""" 1 * CO u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 O2d u0 {1,D} 5 H u0 {1,S} @@ -1903,7 +1903,7 @@ label="Cds-O2d(Cds-Cdd-Cd)H", group=""" 1 * CO u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 O2d u0 {1,D} 5 H u0 {1,S} @@ -1970,7 +1970,7 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} """, thermo=ThermoData( @@ -1998,7 +1998,7 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} 4 O2s u0 {1,S} """, thermo="Cds-O2d(Cds-Cds)O2s", @@ -2042,7 +2042,7 @@ label="Cds-O2d(Cds-Cd)O2s", group=""" 1 * CO u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 O2d u0 {1,D} 4 O2s u0 {1,S} 5 C u0 {2,D} @@ -2071,10 +2071,10 @@ label="Cds-O2d(Cds-Cds)O2s", group=""" 1 * CO u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 O2d u0 {1,D} 4 O2s u0 {1,S} -5 Cd u0 {2,D} +5 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2098,7 +2098,7 @@ label="Cds-O2d(Cds-Cdd)O2s", group=""" 1 * CO u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 O2d u0 {1,D} 4 O2s u0 {1,S} 5 Cdd u0 {2,D} @@ -2115,7 +2115,7 @@ label="Cds-O2d(Cds-Cdd-O2d)O2s", group=""" 1 * CO u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 O2d u0 {1,D} 5 O2s u0 {1,S} @@ -2133,7 +2133,7 @@ label="Cds-O2d(Cds-Cdd-Cd)O2s", group=""" 1 * CO u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 O2d u0 {1,D} 5 O2s u0 {1,S} @@ -2210,8 +2210,8 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2238,8 +2238,8 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 [Cd,CO] u0 {1,S} -4 Cs u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 Css u0 {1,S} """, thermo="Cds-O2d(Cds-Cds)Cs", shortDesc="""""", @@ -2255,7 +2255,7 @@ 1 * CO u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} 3 O2d u0 {1,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2d u0 {2,D} """, thermo=ThermoData( @@ -2282,9 +2282,9 @@ label="Cds-O2d(Cds-Cd)Cs", group=""" 1 * CO u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 O2d u0 {1,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 C u0 {2,D} """, thermo=ThermoData( @@ -2311,10 +2311,10 @@ label="Cds-O2d(Cds-Cds)Cs", group=""" 1 * CO u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 O2d u0 {1,D} -4 Cs u0 {1,S} -5 Cd u0 {2,D} +4 Css u0 {1,S} +5 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2338,9 +2338,9 @@ label="Cds-O2d(Cds-Cdd)Cs", group=""" 1 * CO u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 O2d u0 {1,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 Cdd u0 {2,D} """, thermo="Cds-O2d(Cds-Cdd-Cd)Cs", @@ -2355,10 +2355,10 @@ label="Cds-O2d(Cds-Cdd-O2d)Cs", group=""" 1 * CO u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 O2d u0 {1,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2d u0 {3,D} """, thermo="Cds-O2d(Cds-Cds)Cs", @@ -2373,10 +2373,10 @@ label="Cds-O2d(Cds-Cdd-Cd)Cs", group=""" 1 * CO u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 O2d u0 {1,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {3,D} """, thermo="Cds-O2d(Cds-Cds)Cs", @@ -2392,8 +2392,8 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} """, thermo="Cds-O2d(Cds-Cds)(Cds-Cds)", shortDesc="""""", @@ -2438,7 +2438,7 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cd u0 {1,S} {5,D} +3 Cdb u0 {1,S} {5,D} 4 CO u0 {1,S} {6,D} 5 C u0 {3,D} 6 O2d u0 {4,D} @@ -2456,9 +2456,9 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cd u0 {1,S} {5,D} +3 Cdb u0 {1,S} {5,D} 4 CO u0 {1,S} {6,D} -5 Cd u0 {3,D} +5 Cdb u0 {3,D} 6 O2d u0 {4,D} """, thermo="Cds-O2d(Cds-O2d)Cs", @@ -2474,7 +2474,7 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cd u0 {1,S} {5,D} +3 Cdb u0 {1,S} {5,D} 4 CO u0 {1,S} {6,D} 5 Cdd u0 {3,D} 6 O2d u0 {4,D} @@ -2492,7 +2492,7 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cd u0 {1,S} {5,D} +3 Cdb u0 {1,S} {5,D} 4 CO u0 {1,S} {7,D} 5 Cdd u0 {3,D} {6,D} 6 O2d u0 {5,D} @@ -2511,7 +2511,7 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cd u0 {1,S} {5,D} +3 Cdb u0 {1,S} {5,D} 4 CO u0 {1,S} {7,D} 5 Cdd u0 {3,D} {6,D} 6 C u0 {5,D} @@ -2530,8 +2530,8 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {1,S} {6,D} 5 C u0 {3,D} 6 C u0 {4,D} """, @@ -2548,10 +2548,10 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {3,D} -6 Cd u0 {4,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {1,S} {6,D} +5 Cdb u0 {3,D} +6 Cdb u0 {4,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2576,10 +2576,10 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {1,S} {6,D} 5 Cdd u0 {3,D} -6 Cd u0 {4,D} +6 Cdb u0 {4,D} """, thermo="Cds-O2d(Cds-Cdd-Cd)(Cds-Cds)", shortDesc="""""", @@ -2594,10 +2594,10 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {1,S} {6,D} 5 Cdd u0 {3,D} {7,D} -6 Cd u0 {4,D} +6 Cdb u0 {4,D} 7 O2d u0 {5,D} """, thermo="Cds-O2d(Cds-Cdd-O2d)Cs", @@ -2613,10 +2613,10 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {1,S} {6,D} 5 Cdd u0 {3,D} {7,D} -6 Cd u0 {4,D} +6 Cdb u0 {4,D} 7 C u0 {5,D} """, thermo="Cds-O2d(Cds-Cds)(Cds-Cds)", @@ -2632,8 +2632,8 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {1,S} {6,D} 5 Cdd u0 {3,D} 6 Cdd u0 {4,D} """, @@ -2650,8 +2650,8 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {1,S} {6,D} 5 Cdd u0 {3,D} {7,D} 6 Cdd u0 {4,D} {8,D} 7 O2d u0 {5,D} @@ -2670,8 +2670,8 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {1,S} {6,D} 5 Cdd u0 {3,D} {7,D} 6 Cdd u0 {4,D} {8,D} 7 C u0 {5,D} @@ -2690,8 +2690,8 @@ group=""" 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {1,S} {6,D} 5 Cdd u0 {3,D} {7,D} 6 Cdd u0 {4,D} {8,D} 7 C u0 {5,D} @@ -2711,7 +2711,7 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, thermo="Cds-O2d(Cds-Cds)Cs", shortDesc="""""", @@ -2727,7 +2727,7 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 Ct u0 {1,S} -4 [Cd,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} """, thermo="Cds-OdCt(Cds-Cds)", shortDesc="""""", @@ -2760,7 +2760,7 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 Ct u0 {1,S} -4 Cd u0 {1,S} {5,D} +4 Cdb u0 {1,S} {5,D} 5 C u0 {4,D} """, thermo="Cds-OdCt(Cds-Cds)", @@ -2777,8 +2777,8 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 Ct u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Cd u0 {4,D} +4 Cdb u0 {1,S} {5,D} +5 Cdb u0 {4,D} """, thermo="Cds-O2d(Cds-Cds)(Cds-Cds)", shortDesc="""""", @@ -2794,7 +2794,7 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 Ct u0 {1,S} -4 Cd u0 {1,S} {5,D} +4 Cdb u0 {1,S} {5,D} 5 Cdd u0 {4,D} """, thermo="Cds-OdCt(Cds-Cdd-Cd)", @@ -2811,7 +2811,7 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 Ct u0 {1,S} -4 Cd u0 {1,S} {5,D} +4 Cdb u0 {1,S} {5,D} 5 Cdd u0 {4,D} {6,D} 6 O2d u0 {5,D} """, @@ -2829,7 +2829,7 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 Ct u0 {1,S} -4 Cd u0 {1,S} {5,D} +4 Cdb u0 {1,S} {5,D} 5 Cdd u0 {4,D} {6,D} 6 C u0 {5,D} """, @@ -2863,7 +2863,7 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, thermo="Cds-O2d(Cds-Cds)Cs", shortDesc="""""", @@ -2879,7 +2879,7 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 Cb u0 {1,S} -4 [Cd,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} """, thermo="Cds-OdCb(Cds-Cds)", shortDesc="""""", @@ -2912,7 +2912,7 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 Cb u0 {1,S} -4 Cd u0 {1,S} {5,D} +4 Cdb u0 {1,S} {5,D} 5 C u0 {4,D} """, thermo="Cds-OdCb(Cds-Cds)", @@ -2929,8 +2929,8 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 Cb u0 {1,S} -4 Cd u0 {1,S} {5,D} -5 Cd u0 {4,D} +4 Cdb u0 {1,S} {5,D} +5 Cdb u0 {4,D} """, thermo="Cds-O2d(Cds-Cds)(Cds-Cds)", shortDesc="""""", @@ -2946,7 +2946,7 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 Cb u0 {1,S} -4 Cd u0 {1,S} {5,D} +4 Cdb u0 {1,S} {5,D} 5 Cdd u0 {4,D} """, thermo="Cds-OdCb(Cds-Cdd-Cd)", @@ -2963,7 +2963,7 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 Cb u0 {1,S} -4 Cd u0 {1,S} {5,D} +4 Cdb u0 {1,S} {5,D} 5 Cdd u0 {4,D} {6,D} 6 O2d u0 {5,D} """, @@ -2981,7 +2981,7 @@ 1 * CO u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 Cb u0 {1,S} -4 Cd u0 {1,S} {5,D} +4 Cdb u0 {1,S} {5,D} 5 Cdd u0 {4,D} {6,D} 6 C u0 {5,D} """, @@ -3028,7 +3028,7 @@ index=120, label="Cds-CdHH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} 3 H u0 {1,S} 4 H u0 {1,S} @@ -3044,8 +3044,8 @@ index=121, label="Cds-CdsHH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -3070,7 +3070,7 @@ index=122, label="Cds-CddHH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 H u0 {1,S} 4 H u0 {1,S} @@ -3086,7 +3086,7 @@ index=123, label="Cds-(Cdd-O2d)HH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 H u0 {1,S} @@ -3113,7 +3113,7 @@ index=-1, label="Cds-(Cdd-S2d)HH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 H u0 {1,S} @@ -3130,7 +3130,7 @@ index=124, label="Cds-(Cdd-Cd)HH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 H u0 {1,S} 4 H u0 {1,S} @@ -3147,7 +3147,7 @@ index=125, label="Cds-CdOsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} 3 O2s u0 {1,S} 4 H u0 {1,S} @@ -3170,8 +3170,8 @@ index=126, label="Cds-CdsOsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 O2s u0 {1,S} 4 H u0 {1,S} """, @@ -3196,7 +3196,7 @@ index=127, label="Cds-CddOsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 O2s u0 {1,S} 4 H u0 {1,S} @@ -3212,7 +3212,7 @@ index=128, label="Cds-(Cdd-O2d)OsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 O2s u0 {1,S} 4 H u0 {1,S} @@ -3239,7 +3239,7 @@ index=129, label="Cds-(Cdd-Cd)OsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 O2s u0 {1,S} 4 H u0 {1,S} @@ -3256,7 +3256,7 @@ index=-1, label="Cds-CdSsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} 3 S2s u0 {1,S} 4 H u0 {1,S} @@ -3272,8 +3272,8 @@ index=1180, label="Cds-CdsSsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 S2s u0 {1,S} 4 H u0 {1,S} """, @@ -3293,7 +3293,7 @@ index=-1, label="Cds-CddSsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 S2s u0 {1,S} 4 H u0 {1,S} @@ -3309,7 +3309,7 @@ index=-1, label="Cds-(Cdd-S2d)SsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 S2s u0 {1,S} 4 H u0 {1,S} @@ -3326,7 +3326,7 @@ index=-1, label="Cds-(Cdd-Cd)SsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 S2s u0 {1,S} 4 H u0 {1,S} @@ -3343,7 +3343,7 @@ index=130, label="Cds-CdOsOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -3371,8 +3371,8 @@ index=131, label="Cds-CdsOsOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 O2s u0 {1,S} 4 O2s u0 {1,S} """, @@ -3387,7 +3387,7 @@ index=132, label="Cds-CddOsOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -3403,7 +3403,7 @@ index=133, label="Cds-(Cdd-O2d)OsOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -3430,7 +3430,7 @@ index=134, label="Cds-(Cdd-Cd)OsOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -3447,7 +3447,7 @@ index=-1, label="Cds-CdSsSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -3463,8 +3463,8 @@ index=-1, label="Cds-CdsSsSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 S2s u0 {1,S} 4 S2s u0 {1,S} """, @@ -3479,7 +3479,7 @@ index=-1, label="Cds-CddSsSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -3495,7 +3495,7 @@ index=-1, label="Cds-(Cdd-S2d)SsSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -3512,7 +3512,7 @@ index=-1, label="Cds-(Cdd-Cd)SsSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -3529,7 +3529,7 @@ index=135, label="Cds-CdCH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} 3 C u0 {1,S} 4 H u0 {1,S} @@ -3545,9 +3545,9 @@ index=136, label="Cds-CdsCsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} 4 H u0 {1,S} """, thermo=ThermoData( @@ -3571,9 +3571,9 @@ index=137, label="Cds-CdsCdsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 [Cd,CO] u0 {1,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 [Cdb,CO] u0 {1,S} 4 H u0 {1,S} """, thermo="Cds-Cds(Cds-Cds)H", @@ -3587,9 +3587,9 @@ index=139, label="Cds-Cds(Cds-Cd)H", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} 4 H u0 {1,S} 5 C u0 {2,D} """, @@ -3604,11 +3604,11 @@ index=140, label="Cds-Cds(Cds-Cds)H", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} 4 H u0 {1,S} -5 Cd u0 {2,D} +5 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -3631,9 +3631,9 @@ index=141, label="Cds-Cds(Cds-Cdd)H", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} 4 H u0 {1,S} 5 Cdd u0 {2,D} """, @@ -3648,10 +3648,10 @@ index=-1, label="Cds-Cds(Cds-Cdd-S2d)H", group=""" -1 * Cd u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,D} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 H u0 {1,S} 6 S2d u0 {3,D} """, @@ -3666,10 +3666,10 @@ index=143, label="Cds-Cds(Cds-Cdd-Cd)H", group=""" -1 * Cd u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,D} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 H u0 {1,S} 6 C u0 {3,D} """, @@ -3684,8 +3684,8 @@ index=144, label="Cds-CdsCtH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 Ct u0 {1,S} 4 H u0 {1,S} """, @@ -3710,9 +3710,9 @@ index=1836, label="Cds-CdsH(CtN3t)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} +1 * Cdb u0 {2,S} {3,D} {4,S} 2 Ct u0 {1,S} {5,T} -3 Cd u0 {1,D} +3 Cdb u0 {1,D} 4 H u0 {1,S} 5 N3t u0 {2,T} """, @@ -3737,8 +3737,8 @@ index=145, label="Cds-CdsCbH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 Cb u0 {1,S} 4 H u0 {1,S} """, @@ -3763,9 +3763,9 @@ index=146, label="Cds-CddCsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} """, thermo="Cds-(Cdd-Cd)CsH", @@ -3779,9 +3779,9 @@ index=147, label="Cds-(Cdd-O2d)CsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 O2d u0 {2,D} """, @@ -3808,9 +3808,9 @@ index=-1, label="Cds-(Cdd-S2d)CsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 S2d u0 {2,D} """, @@ -3825,9 +3825,9 @@ index=148, label="Cds-(Cdd-Cd)CsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 C u0 {2,D} """, @@ -3842,9 +3842,9 @@ index=149, label="Cds-CddCdsH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} 4 H u0 {1,S} """, thermo="Cds-(Cdd-Cd)(Cds-Cds)H", @@ -3858,7 +3858,7 @@ index=150, label="Cds-(Cdd-O2d)(Cds-O2d)H", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {6,D} 4 H u0 {1,S} @@ -3876,9 +3876,9 @@ index=151, label="Cds-(Cdd-O2d)(Cds-Cd)H", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 O2d u0 {2,D} 6 C u0 {3,D} @@ -3906,12 +3906,12 @@ index=152, label="Cds-(Cdd-O2d)(Cds-Cds)H", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 O2d u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo="Cds-(Cdd-O2d)CsH", shortDesc="""""", @@ -3924,9 +3924,9 @@ index=153, label="Cds-(Cdd-O2d)(Cds-Cdd)H", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 O2d u0 {2,D} 6 Cdd u0 {3,D} @@ -3942,8 +3942,8 @@ index=154, label="Cds-(Cdd-O2d)(Cds-Cdd-O2d)H", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} @@ -3971,8 +3971,8 @@ index=155, label="Cds-(Cdd-O2d)(Cds-Cdd-Cd)H", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} @@ -3990,9 +3990,9 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cd)H", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 S2d u0 {2,D} 6 C u0 {3,D} @@ -4008,12 +4008,12 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cds)H", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 S2d u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -4026,9 +4026,9 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd)H", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 S2d u0 {2,D} 6 Cdd u0 {3,D} @@ -4044,8 +4044,8 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-S2d)H", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} @@ -4063,8 +4063,8 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-Cd)H", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} @@ -4082,7 +4082,7 @@ index=156, label="Cds-(Cdd-Cd)(Cds-O2d)H", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {6,D} 4 H u0 {1,S} @@ -4100,9 +4100,9 @@ index=157, label="Cds-(Cdd-Cd)(Cds-Cd)H", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 C u0 {2,D} 6 C u0 {3,D} @@ -4118,12 +4118,12 @@ index=158, label="Cds-(Cdd-Cd)(Cds-Cds)H", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 C u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo="Cds-Cds(Cds-Cds)H", shortDesc="""""", @@ -4136,9 +4136,9 @@ index=159, label="Cds-(Cdd-Cd)(Cds-Cdd)H", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 C u0 {2,D} 6 Cdd u0 {3,D} @@ -4154,8 +4154,8 @@ index=160, label="Cds-(Cdd-Cd)(Cds-Cdd-O2d)H", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} @@ -4173,8 +4173,8 @@ index=-1, label="Cds-(Cdd-Cd)(Cds-Cdd-S2d)H", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} @@ -4192,8 +4192,8 @@ index=161, label="Cds-(Cdd-Cd)(Cds-Cdd-Cd)H", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} @@ -4211,7 +4211,7 @@ index=162, label="Cds-CddCtH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Ct u0 {1,S} 4 H u0 {1,S} @@ -4227,7 +4227,7 @@ index=163, label="Cds-(Cdd-O2d)CtH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 H u0 {1,S} @@ -4244,7 +4244,7 @@ index=-1, label="Cds-(Cdd-S2d)CtH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 H u0 {1,S} @@ -4261,7 +4261,7 @@ index=164, label="Cds-(Cdd-Cd)CtH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 H u0 {1,S} @@ -4278,7 +4278,7 @@ index=165, label="Cds-CddCbH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Cb u0 {1,S} 4 H u0 {1,S} @@ -4294,7 +4294,7 @@ index=166, label="Cds-(Cdd-O2d)CbH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 H u0 {1,S} @@ -4311,7 +4311,7 @@ index=-1, label="Cds-(Cdd-S2d)CbH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 H u0 {1,S} @@ -4328,7 +4328,7 @@ index=167, label="Cds-(Cdd-Cd)CbH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 H u0 {1,S} @@ -4345,7 +4345,7 @@ index=-1, label="Cds-(Cdd-Cd)C=SH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 H u0 {1,S} @@ -4363,7 +4363,7 @@ index=-1, label="Cds-(Cdd-S2d)C=SH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 H u0 {1,S} @@ -4381,9 +4381,9 @@ index=1182, label="Cds-CdsC=SH", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} +1 * Cdb u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Cd u0 {1,D} +3 Cdb u0 {1,D} 4 H u0 {1,S} 5 S2d u0 {2,D} """, @@ -4403,10 +4403,10 @@ index=1999, label="Cd-Cd(CO)H", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} +1 * Cdb u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} 3 H u0 {1,S} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 O2d u0 {2,D} """, thermo=ThermoData( @@ -4427,11 +4427,11 @@ index=2000, label="Cd-Cd(CCO)H", group=""" -1 * Cd u0 {2,S} {4,S} {5,D} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,S} {5,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 H u0 {1,S} -5 Cd u0 {1,D} +5 Cdb u0 {1,D} 6 O2d u0 {3,D} """, thermo=ThermoData( @@ -4452,7 +4452,7 @@ index=168, label="Cds-CdCO", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} 3 C u0 {1,S} 4 O2s u0 {1,S} @@ -4468,9 +4468,9 @@ index=170, label="Cds-CdsCdsOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 [Cd,CO] u0 {1,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 [Cdb,CO] u0 {1,S} 4 O2s u0 {1,S} """, thermo="Cds-Cds(Cds-Cds)O2s", @@ -4484,9 +4484,9 @@ index=171, label="Cds-Cds(Cds-O2d)O2s", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} +1 * Cdb u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} -3 Cd u0 {1,D} +3 Cdb u0 {1,D} 4 O2s u0 {1,S} 5 O2d u0 {2,D} """, @@ -4511,9 +4511,9 @@ index=172, label="Cds-Cds(Cds-Cd)O2s", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} 4 O2s u0 {1,S} 5 C u0 {2,D} """, @@ -4528,11 +4528,11 @@ index=173, label="Cds-Cds(Cds-Cds)O2s", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} 4 O2s u0 {1,S} -5 Cd u0 {2,D} +5 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -4555,9 +4555,9 @@ index=174, label="Cds-Cds(Cds-Cdd)O2s", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} 4 O2s u0 {1,S} 5 Cdd u0 {2,D} """, @@ -4572,10 +4572,10 @@ index=175, label="Cds-Cds(Cds-Cdd-O2d)O2s", group=""" -1 * Cd u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,D} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 O2s u0 {1,S} 6 O2d u0 {3,D} """, @@ -4590,10 +4590,10 @@ index=176, label="Cds-Cds(Cds-Cdd-Cd)O2s", group=""" -1 * Cd u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,D} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 O2s u0 {1,S} 6 C u0 {3,D} """, @@ -4608,8 +4608,8 @@ index=177, label="Cds-CdsCtOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 Ct u0 {1,S} 4 O2s u0 {1,S} """, @@ -4624,8 +4624,8 @@ index=178, label="Cds-CdsCbOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 Cb u0 {1,S} 4 O2s u0 {1,S} """, @@ -4650,9 +4650,9 @@ index=182, label="Cds-CddCdsOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} 4 O2s u0 {1,S} """, thermo="Cds-(Cdd-Cd)(Cds-Cds)O2s", @@ -4666,7 +4666,7 @@ index=183, label="Cds-(Cdd-O2d)(Cds-O2d)O2s", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {6,D} 4 O2s u0 {1,S} @@ -4684,9 +4684,9 @@ index=184, label="Cds-(Cdd-O2d)(Cds-Cd)O2s", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 O2s u0 {1,S} 5 O2d u0 {2,D} 6 C u0 {3,D} @@ -4702,12 +4702,12 @@ index=185, label="Cds-(Cdd-O2d)(Cds-Cds)O2s", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 O2s u0 {1,S} 5 O2d u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo="Cds-(Cdd-O2d)CsOs", shortDesc="""""", @@ -4720,9 +4720,9 @@ index=186, label="Cds-(Cdd-O2d)(Cds-Cdd)O2s", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 O2s u0 {1,S} 5 O2d u0 {2,D} 6 Cdd u0 {3,D} @@ -4738,8 +4738,8 @@ index=187, label="Cds-(Cdd-O2d)(Cds-Cdd-O2d)O2s", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 O2s u0 {1,S} @@ -4767,8 +4767,8 @@ index=188, label="Cds-(Cdd-O2d)(Cds-Cdd-Cd)O2s", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 O2s u0 {1,S} @@ -4786,9 +4786,9 @@ index=189, label="Cds-(Cdd-Cd)(Cds-Cd)O2s", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 O2s u0 {1,S} 5 C u0 {2,D} 6 C u0 {3,D} @@ -4804,12 +4804,12 @@ index=190, label="Cds-(Cdd-Cd)(Cds-Cds)O2s", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 O2s u0 {1,S} 5 C u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo="Cds-Cds(Cds-Cds)O2s", shortDesc="""""", @@ -4822,9 +4822,9 @@ index=191, label="Cds-(Cdd-Cd)(Cds-Cdd)O2s", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 O2s u0 {1,S} 5 C u0 {2,D} 6 Cdd u0 {3,D} @@ -4840,8 +4840,8 @@ index=192, label="Cds-(Cdd-Cd)(Cds-Cdd-O2d)O2s", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 O2s u0 {1,S} @@ -4859,8 +4859,8 @@ index=193, label="Cds-(Cdd-Cd)(Cds-Cdd-Cd)O2s", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 O2s u0 {1,S} @@ -4878,7 +4878,7 @@ index=194, label="Cds-CddCtOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Ct u0 {1,S} 4 O2s u0 {1,S} @@ -4894,7 +4894,7 @@ index=195, label="Cds-(Cdd-O2d)CtOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 O2s u0 {1,S} @@ -4911,7 +4911,7 @@ index=196, label="Cds-(Cdd-Cd)CtOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 O2s u0 {1,S} @@ -4928,7 +4928,7 @@ index=197, label="Cds-CddCbOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Cb u0 {1,S} 4 O2s u0 {1,S} @@ -4944,7 +4944,7 @@ index=198, label="Cds-(Cdd-O2d)CbOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 O2s u0 {1,S} @@ -4961,7 +4961,7 @@ index=199, label="Cds-(Cdd-Cd)CbOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 O2s u0 {1,S} @@ -4978,8 +4978,8 @@ index=1995, label="Cd-CdCsOs", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cs u0 {1,S} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Css u0 {1,S} 3 O2s u0 {1,S} 4 C u0 {1,D} """, @@ -5006,9 +5006,9 @@ index=169, label="Cds-CdsCsOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} 4 O2s u0 {1,S} """, thermo=ThermoData( @@ -5032,9 +5032,9 @@ index=179, label="Cds-CddCsOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} """, thermo="Cds-(Cdd-Cd)CsOs", @@ -5048,9 +5048,9 @@ index=180, label="Cds-(Cdd-O2d)CsOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 O2d u0 {2,D} """, @@ -5075,9 +5075,9 @@ index=181, label="Cds-(Cdd-Cd)CsOs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 C u0 {2,D} """, @@ -5092,7 +5092,7 @@ index=-1, label="Cds-CdCS", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} 3 C u0 {1,S} 4 S2s u0 {1,S} @@ -5108,9 +5108,9 @@ index=1181, label="Cds-CdsCsSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} 4 S2s u0 {1,S} """, thermo=ThermoData( @@ -5129,9 +5129,9 @@ index=-1, label="Cds-CdsCdsSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cd u0 {1,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Cdb u0 {1,S} 4 S2s u0 {1,S} """, thermo=None, @@ -5145,9 +5145,9 @@ index=-1, label="Cds-Cds(Cds-Cd)S2s", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} 4 S2s u0 {1,S} 5 C u0 {2,D} """, @@ -5162,11 +5162,11 @@ index=-1, label="Cds-Cds(Cds-Cds)S2s", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} 4 S2s u0 {1,S} -5 Cd u0 {2,D} +5 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -5179,9 +5179,9 @@ index=-1, label="Cds-Cds(Cds-Cdd)S2s", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} 4 S2s u0 {1,S} 5 Cdd u0 {2,D} """, @@ -5196,10 +5196,10 @@ index=-1, label="Cds-Cds(Cds-Cdd-S2d)S2s", group=""" -1 * Cd u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,D} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 S2s u0 {1,S} 6 S2d u0 {3,D} """, @@ -5214,10 +5214,10 @@ index=-1, label="Cds-Cds(Cds-Cdd-Cd)S2s", group=""" -1 * Cd u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,D} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 S2s u0 {1,S} 6 C u0 {3,D} """, @@ -5232,8 +5232,8 @@ index=-1, label="Cds-CdsCtSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 Ct u0 {1,S} 4 S2s u0 {1,S} """, @@ -5248,8 +5248,8 @@ index=-1, label="Cds-CdsCbSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 Cb u0 {1,S} 4 S2s u0 {1,S} """, @@ -5264,9 +5264,9 @@ index=-1, label="Cds-CddCsSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} """, thermo=None, @@ -5280,9 +5280,9 @@ index=-1, label="Cds-(Cdd-S2d)CsSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 S2d u0 {2,D} """, @@ -5297,9 +5297,9 @@ index=-1, label="Cds-(Cdd-Cd)CsSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 C u0 {2,D} """, @@ -5314,9 +5314,9 @@ index=-1, label="Cds-CddCdsSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 Cd u0 {1,S} +3 Cdb u0 {1,S} 4 S2s u0 {1,S} """, thermo=None, @@ -5330,9 +5330,9 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cd)S2s", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 S2s u0 {1,S} 5 S2d u0 {2,D} 6 C u0 {3,D} @@ -5348,12 +5348,12 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cds)S2s", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 S2s u0 {1,S} 5 S2d u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -5366,9 +5366,9 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd)S2s", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 S2s u0 {1,S} 5 S2d u0 {2,D} 6 Cdd u0 {3,D} @@ -5384,8 +5384,8 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-S2d)S2s", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 S2s u0 {1,S} @@ -5403,8 +5403,8 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-Cd)S2s", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 S2s u0 {1,S} @@ -5422,9 +5422,9 @@ index=-1, label="Cds-(Cdd-Cd)(Cds-Cd)S2s", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 S2s u0 {1,S} 5 C u0 {2,D} 6 C u0 {3,D} @@ -5440,12 +5440,12 @@ index=-1, label="Cds-(Cdd-Cd)(Cds-Cds)S2s", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 S2s u0 {1,S} 5 C u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -5458,9 +5458,9 @@ index=-1, label="Cds-(Cdd-Cd)(Cds-Cdd)S2s", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 S2s u0 {1,S} 5 C u0 {2,D} 6 Cdd u0 {3,D} @@ -5476,8 +5476,8 @@ index=-1, label="Cds-(Cdd-Cd)(Cds-Cdd-S2d)S2s", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 S2s u0 {1,S} @@ -5495,8 +5495,8 @@ index=-1, label="Cds-(Cdd-Cd)(Cds-Cdd-Cd)S2s", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 S2s u0 {1,S} @@ -5514,7 +5514,7 @@ index=-1, label="Cds-CddCtSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Ct u0 {1,S} 4 S2s u0 {1,S} @@ -5530,7 +5530,7 @@ index=-1, label="Cds-(Cdd-S2d)CtSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 S2s u0 {1,S} @@ -5547,7 +5547,7 @@ index=-1, label="Cds-(Cdd-Cd)CtSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 S2s u0 {1,S} @@ -5564,7 +5564,7 @@ index=-1, label="Cds-CddCbSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Cb u0 {1,S} 4 S2s u0 {1,S} @@ -5580,7 +5580,7 @@ index=-1, label="Cds-(Cdd-S2d)CbSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 S2s u0 {1,S} @@ -5597,7 +5597,7 @@ index=-1, label="Cds-(Cdd-Cd)CbSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 S2s u0 {1,S} @@ -5614,7 +5614,7 @@ index=-1, label="Cds-(Cdd-S2d)C=SSs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 S2s u0 {1,S} @@ -5632,9 +5632,9 @@ index=-1, label="Cds-CdsC=SSs", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} +1 * Cdb u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Cd u0 {1,D} +3 Cdb u0 {1,D} 4 S2s u0 {1,S} 5 S2d u0 {2,D} """, @@ -5649,7 +5649,7 @@ index=200, label="Cds-CdCC", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} 3 C u0 {1,S} 4 C u0 {1,S} @@ -5665,10 +5665,10 @@ index=201, label="Cds-CdsCsCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 Css u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5691,10 +5691,10 @@ index=202, label="Cds-CdsCdsCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 [Cd,CO] u0 {1,S} -4 Cs u0 {1,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 [Cdb,CO] u0 {1,S} +4 Css u0 {1,S} """, thermo="Cds-Cds(Cds-Cds)Cs", shortDesc="""""", @@ -5707,10 +5707,10 @@ index=204, label="Cds-Cds(Cds-Cd)Cs", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} -4 Cs u0 {1,S} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} +4 Css u0 {1,S} 5 C u0 {2,D} """, thermo="Cds-Cds(Cds-Cds)Cs", @@ -5724,11 +5724,11 @@ index=205, label="Cds-Cds(Cds-Cds)Cs", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} -4 Cs u0 {1,S} -5 Cd u0 {2,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} +4 Css u0 {1,S} +5 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5751,10 +5751,10 @@ index=206, label="Cds-Cds(Cds-Cdd)Cs", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} -4 Cs u0 {1,S} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} +4 Css u0 {1,S} 5 Cdd u0 {2,D} """, thermo="Cds-Cds(Cds-Cdd-Cd)Cs", @@ -5768,11 +5768,11 @@ index=-1, label="Cds-Cds(Cds-Cdd-S2d)Cs", group=""" -1 * Cd u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,D} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Cd u0 {1,D} -5 Cs u0 {1,S} +4 Cdb u0 {1,D} +5 Css u0 {1,S} 6 S2d u0 {3,D} """, thermo=None, @@ -5786,11 +5786,11 @@ index=208, label="Cds-Cds(Cds-Cdd-Cd)Cs", group=""" -1 * Cd u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,D} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Cd u0 {1,D} -5 Cs u0 {1,S} +4 Cdb u0 {1,D} +5 Css u0 {1,S} 6 C u0 {3,D} """, thermo="Cds-Cds(Cds-Cds)Cs", @@ -5804,10 +5804,10 @@ index=209, label="Cds-CdsCdsCds", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} +3 [Cdb,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} """, thermo="Cds-Cds(Cds-Cds)(Cds-Cds)", shortDesc="""""", @@ -5820,10 +5820,10 @@ index=210, label="Cds-Cds(Cds-O2d)(Cds-O2d)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} +1 * Cdb u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} 3 CO u0 {1,S} {6,D} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 O2d u0 {2,D} 6 O2d u0 {3,D} """, @@ -5838,10 +5838,10 @@ index=211, label="Cds-Cds(Cds-O2d)(Cds-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} +1 * Cdb u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {6,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {1,D} 5 C u0 {3,D} 6 O2d u0 {2,D} """, @@ -5856,11 +5856,11 @@ index=212, label="Cds-Cds(Cds-O2d)(Cds-Cds)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} +1 * Cdb u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {6,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,D} -5 Cd u0 {3,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {1,D} +5 Cdb u0 {3,D} 6 O2d u0 {2,D} """, thermo=ThermoData( @@ -5884,10 +5884,10 @@ index=213, label="Cds-Cds(Cds-O2d)(Cds-Cdd)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} +1 * Cdb u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {6,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {1,D} 5 Cdd u0 {3,D} 6 O2d u0 {2,D} """, @@ -5902,11 +5902,11 @@ index=214, label="Cds-Cds(Cds-O2d)(Cds-Cdd-O2d)", group=""" -1 * Cd u0 {2,S} {3,S} {5,D} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,S} {5,D} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Cd u0 {1,D} +5 Cdb u0 {1,D} 6 O2d u0 {3,D} 7 O2d u0 {4,D} """, @@ -5921,11 +5921,11 @@ index=215, label="Cds-Cds(Cds-O2d)(Cds-Cdd-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {5,D} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,S} {5,D} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Cd u0 {1,D} +5 Cdb u0 {1,D} 6 O2d u0 {3,D} 7 C u0 {4,D} """, @@ -5940,10 +5940,10 @@ index=216, label="Cds-Cds(Cds-Cd)(Cds-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,D} 5 C u0 {2,D} 6 C u0 {3,D} """, @@ -5958,12 +5958,12 @@ index=217, label="Cds-Cds(Cds-Cds)(Cds-Cds)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,D} -5 Cd u0 {2,D} -6 Cd u0 {3,D} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,D} +5 Cdb u0 {2,D} +6 Cdb u0 {3,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5986,11 +5986,11 @@ index=218, label="Cds-Cds(Cds-Cds)(Cds-Cdd)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,D} -5 Cd u0 {2,D} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,D} +5 Cdb u0 {2,D} 6 Cdd u0 {3,D} """, thermo="Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)", @@ -6004,12 +6004,12 @@ index=219, label="Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)", group=""" -1 * Cd u0 {2,S} {3,S} {5,D} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {6,D} +1 * Cdb u0 {2,S} {3,S} {5,D} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Cd u0 {1,D} -6 Cd u0 {3,D} +5 Cdb u0 {1,D} +6 Cdb u0 {3,D} 7 O2d u0 {4,D} """, thermo="Cd-CdCs(CCO)", @@ -6023,12 +6023,12 @@ index=-1, label="Cds-Cds(Cds-Cds)(Cds-Cdd-S2d)", group=""" -1 * Cd u0 {2,S} {3,S} {5,D} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {6,D} +1 * Cdb u0 {2,S} {3,S} {5,D} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Cd u0 {1,D} -6 Cd u0 {3,D} +5 Cdb u0 {1,D} +6 Cdb u0 {3,D} 7 S2d u0 {4,D} """, thermo=None, @@ -6042,12 +6042,12 @@ index=220, label="Cds-Cds(Cds-Cds)(Cds-Cdd-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {5,D} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {6,D} +1 * Cdb u0 {2,S} {3,S} {5,D} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Cd u0 {1,D} -6 Cd u0 {3,D} +5 Cdb u0 {1,D} +6 Cdb u0 {3,D} 7 C u0 {4,D} """, thermo="Cds-Cds(Cds-Cds)(Cds-Cds)", @@ -6061,10 +6061,10 @@ index=221, label="Cds-Cds(Cds-Cdd)(Cds-Cdd)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,D} 5 Cdd u0 {2,D} 6 Cdd u0 {3,D} """, @@ -6079,12 +6079,12 @@ index=222, label="Cds-Cds(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group=""" -1 * Cd u0 {2,S} {3,S} {6,D} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,S} {6,D} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} -6 Cd u0 {1,D} +6 Cdb u0 {1,D} 7 O2d u0 {4,D} 8 O2d u0 {5,D} """, @@ -6099,12 +6099,12 @@ index=223, label="Cds-Cds(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {6,D} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,S} {6,D} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} -6 Cd u0 {1,D} +6 Cdb u0 {1,D} 7 O2d u0 {4,D} 8 C u0 {5,D} """, @@ -6119,12 +6119,12 @@ index=-1, label="Cds-Cds(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group=""" -1 * Cd u0 {2,S} {3,S} {6,D} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,S} {6,D} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} -6 Cd u0 {1,D} +6 Cdb u0 {1,D} 7 S2d u0 {4,D} 8 S2d u0 {5,D} """, @@ -6139,12 +6139,12 @@ index=-1, label="Cds-Cds(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {6,D} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,S} {6,D} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} -6 Cd u0 {1,D} +6 Cdb u0 {1,D} 7 S2d u0 {4,D} 8 C u0 {5,D} """, @@ -6159,12 +6159,12 @@ index=224, label="Cds-Cds(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {6,D} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,S} {6,D} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} -6 Cd u0 {1,D} +6 Cdb u0 {1,D} 7 C u0 {4,D} 8 C u0 {5,D} """, @@ -6179,10 +6179,10 @@ index=225, label="Cds-CdsCtCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -6205,10 +6205,10 @@ index=1858, label="Cd-CdCs(CtN3t)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} {6,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} {5,S} {6,S} 3 Ct u0 {1,S} {7,T} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} 7 N3t u0 {3,T} @@ -6234,10 +6234,10 @@ index=226, label="Cds-CdsCtCds", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 Ct u0 {1,S} -4 [Cd,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} """, thermo="Cds-Cds(Cds-Cds)Ct", shortDesc="""""", @@ -6250,9 +6250,9 @@ index=227, label="Cds-CdsCt(Cds-O2d)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} +1 * Cdb u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} -3 Cd u0 {1,D} +3 Cdb u0 {1,D} 4 Ct u0 {1,S} 5 O2d u0 {2,D} """, @@ -6267,9 +6267,9 @@ index=228, label="Cds-CdsCt(Cds-Cd)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} 4 Ct u0 {1,S} 5 C u0 {2,D} """, @@ -6284,11 +6284,11 @@ index=229, label="Cds-Cds(Cds-Cds)Ct", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} 4 Ct u0 {1,S} -5 Cd u0 {2,D} +5 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -6311,9 +6311,9 @@ index=230, label="Cds-Cds(Cds-Cdd)Ct", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} 4 Ct u0 {1,S} 5 Cdd u0 {2,D} """, @@ -6328,10 +6328,10 @@ index=231, label="Cds-Cds(Cds-Cdd-O2d)Ct", group=""" -1 * Cd u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,D} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 Ct u0 {1,S} 6 O2d u0 {3,D} """, @@ -6346,10 +6346,10 @@ index=-1, label="Cds-Cds(Cds-Cdd-S2d)Ct", group=""" -1 * Cd u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,D} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 Ct u0 {1,S} 6 S2d u0 {3,D} """, @@ -6364,10 +6364,10 @@ index=232, label="Cds-Cds(Cds-Cdd-Cd)Ct", group=""" -1 * Cd u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,D} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 Ct u0 {1,S} 6 C u0 {3,D} """, @@ -6382,8 +6382,8 @@ index=233, label="Cds-CdsCtCt", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} """, @@ -6408,10 +6408,10 @@ index=1837, label="Cds-Cd(CtN3t)(CtN3t)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} +1 * Cdb u0 {2,S} {3,S} {4,D} 2 Ct u0 {1,S} {5,T} 3 Ct u0 {1,S} {6,T} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 N3t u0 {2,T} 6 N3t u0 {3,T} """, @@ -6431,10 +6431,10 @@ index=234, label="Cds-CdsCbCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -6457,10 +6457,10 @@ index=235, label="Cds-CdsCbCds", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 Cb u0 {1,S} -4 [Cd,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} """, thermo="Cds-Cds(Cds-Cds)Cb", shortDesc="""""", @@ -6473,9 +6473,9 @@ index=236, label="Cds-CdsCb(Cds-O2d)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} +1 * Cdb u0 {2,S} {3,D} {4,S} 2 CO u0 {1,S} {5,D} -3 Cd u0 {1,D} +3 Cdb u0 {1,D} 4 Cb u0 {1,S} 5 O2d u0 {2,D} """, @@ -6490,9 +6490,9 @@ index=237, label="Cds-Cds(Cds-Cd)Cb", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} 4 Cb u0 {1,S} 5 C u0 {2,D} """, @@ -6507,11 +6507,11 @@ index=238, label="Cds-Cds(Cds-Cds)Cb", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} 4 Cb u0 {1,S} -5 Cd u0 {2,D} +5 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -6534,9 +6534,9 @@ index=239, label="Cds-Cds(Cds-Cdd)Cb", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,D} 4 Cb u0 {1,S} 5 Cdd u0 {2,D} """, @@ -6551,10 +6551,10 @@ index=240, label="Cds-Cds(Cds-Cdd-O2d)Cb", group=""" -1 * Cd u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,D} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 Cb u0 {1,S} 6 O2d u0 {3,D} """, @@ -6569,10 +6569,10 @@ index=-1, label="Cds-Cds(Cds-Cdd-S2d)Cb", group=""" -1 * Cd u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,D} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 Cb u0 {1,S} 6 S2d u0 {3,D} """, @@ -6587,10 +6587,10 @@ index=241, label="Cds-Cds(Cds-Cdd-Cd)Cb", group=""" -1 * Cd u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,D} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 Cb u0 {1,S} 6 C u0 {3,D} """, @@ -6605,8 +6605,8 @@ index=242, label="Cds-CdsCbCt", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} """, @@ -6631,8 +6631,8 @@ index=243, label="Cds-CdsCbCb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} """, @@ -6657,10 +6657,10 @@ index=244, label="Cds-CddCsCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, thermo="Cds-(Cdd-Cd)CsCs", shortDesc="""""", @@ -6673,10 +6673,10 @@ index=245, label="Cds-(Cdd-O2d)CsCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 O2d u0 {2,D} """, thermo=ThermoData( @@ -6702,10 +6702,10 @@ index=-1, label="Cds-(Cdd-S2d)CsCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 S2d u0 {2,D} """, thermo=None, @@ -6719,10 +6719,10 @@ index=246, label="Cds-(Cdd-Cd)CsCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 C u0 {2,D} """, thermo="Cds-CdsCsCs", @@ -6736,10 +6736,10 @@ index=247, label="Cds-CddCdsCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 [Cd,CO] u0 {1,S} -4 Cs u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 Css u0 {1,S} """, thermo="Cds-(Cdd-Cd)(Cds-Cds)Cs", shortDesc="""""", @@ -6752,10 +6752,10 @@ index=248, label="Cds-(Cdd-O2d)(Cds-O2d)Cs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {6,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2d u0 {2,D} 6 O2d u0 {3,D} """, @@ -6770,10 +6770,10 @@ index=249, label="Cds-(Cdd-O2d)(Cds-Cd)Cs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 O2d u0 {2,D} 6 C u0 {3,D} """, @@ -6788,12 +6788,12 @@ index=250, label="Cds-(Cdd-O2d)(Cds-Cds)Cs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 O2d u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo="Cds-(Cdd-O2d)CsCs", shortDesc="""""", @@ -6806,10 +6806,10 @@ index=251, label="Cds-(Cdd-O2d)(Cds-Cdd)Cs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 O2d u0 {2,D} 6 Cdd u0 {3,D} """, @@ -6824,11 +6824,11 @@ index=252, label="Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2d u0 {3,D} 7 O2d u0 {4,D} """, @@ -6853,11 +6853,11 @@ index=253, label="Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cs", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2d u0 {3,D} 7 C u0 {4,D} """, @@ -6872,10 +6872,10 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cd)Cs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 S2d u0 {2,D} 6 C u0 {3,D} """, @@ -6890,12 +6890,12 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cds)Cs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 S2d u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -6908,10 +6908,10 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd)Cs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 S2d u0 {2,D} 6 Cdd u0 {3,D} """, @@ -6926,11 +6926,11 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-S2d)Cs", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2d u0 {3,D} 7 S2d u0 {4,D} """, @@ -6945,11 +6945,11 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-Cd)Cs", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2d u0 {3,D} 7 C u0 {4,D} """, @@ -6964,10 +6964,10 @@ index=254, label="Cds-(Cdd-Cd)(Cds-Cd)Cs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 C u0 {2,D} 6 C u0 {3,D} """, @@ -6982,12 +6982,12 @@ index=255, label="Cds-(Cdd-Cd)(Cds-Cds)Cs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 C u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo="Cds-Cds(Cds-Cds)Cs", shortDesc="""""", @@ -7000,10 +7000,10 @@ index=256, label="Cds-(Cdd-Cd)(Cds-Cdd)Cs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 C u0 {2,D} 6 Cdd u0 {3,D} """, @@ -7018,11 +7018,11 @@ index=257, label="Cds-(Cdd-Cd)(Cds-Cdd-O2d)Cs", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {3,D} 7 O2d u0 {4,D} """, @@ -7037,11 +7037,11 @@ index=-1, label="Cds-(Cdd-Cd)(Cds-Cdd-S2d)Cs", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {3,D} 7 S2d u0 {4,D} """, @@ -7056,11 +7056,11 @@ index=258, label="Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cs", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} """, @@ -7075,10 +7075,10 @@ index=259, label="Cds-CddCdsCds", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} """, thermo="Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)", shortDesc="""""", @@ -7091,7 +7091,7 @@ index=260, label="Cds-(Cdd-O2d)(Cds-O2d)(Cds-O2d)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {6,D} 4 CO u0 {1,S} {7,D} @@ -7110,9 +7110,9 @@ index=261, label="Cds-(Cdd-O2d)(Cds-Cd)(Cds-O2d)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {7,D} 5 O2d u0 {2,D} 6 C u0 {3,D} @@ -7129,12 +7129,12 @@ index=262, label="Cds-(Cdd-O2d)(Cds-Cds)(Cds-O2d)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {7,D} 5 O2d u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 O2d u0 {4,D} """, thermo="Cds-(Cdd-O2d)(Cds-O2d)Cs", @@ -7148,9 +7148,9 @@ index=263, label="Cds-(Cdd-O2d)(Cds-Cdd)(Cds-O2d)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {7,D} 5 O2d u0 {2,D} 6 Cdd u0 {3,D} @@ -7167,8 +7167,8 @@ index=264, label="Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-O2d)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} 3 Cdd u0 {1,D} {6,D} 4 CO u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} @@ -7187,8 +7187,8 @@ index=265, label="Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-O2d)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} 3 Cdd u0 {1,D} {6,D} 4 CO u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} @@ -7207,10 +7207,10 @@ index=266, label="Cds-(Cdd-O2d)(Cds-Cd)(Cds-Cd)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 O2d u0 {2,D} 6 C u0 {3,D} 7 C u0 {4,D} @@ -7226,13 +7226,13 @@ index=267, label="Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 O2d u0 {2,D} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} """, thermo="Cds-(Cdd-O2d)CsCs", shortDesc="""""", @@ -7245,13 +7245,13 @@ index=268, label="Cds-(Cdd-O2d)(Cds-Cdd)(Cds-Cds)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 O2d u0 {2,D} 6 Cdd u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} """, thermo="Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cds)", shortDesc="""""", @@ -7264,13 +7264,13 @@ index=269, label="Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cds)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} 3 Cdd u0 {1,D} {6,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} 6 O2d u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 O2d u0 {5,D} """, thermo="Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cs", @@ -7284,13 +7284,13 @@ index=270, label="Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cds)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} 3 Cdd u0 {1,D} {6,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} 6 O2d u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 C u0 {5,D} """, thermo="Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)", @@ -7304,10 +7304,10 @@ index=271, label="Cds-(Cdd-O2d)(Cds-Cdd)(Cds-Cdd)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 O2d u0 {2,D} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} @@ -7323,9 +7323,9 @@ index=272, label="Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} @@ -7344,9 +7344,9 @@ index=273, label="Cds-(Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} @@ -7365,9 +7365,9 @@ index=274, label="Cds-(Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} @@ -7386,7 +7386,7 @@ index=275, label="Cds-(Cdd-Cd)(Cds-O2d)(Cds-O2d)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {6,D} 4 CO u0 {1,S} {7,D} @@ -7405,10 +7405,10 @@ index=276, label="Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cd)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {7,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 C u0 {2,D} 6 C u0 {4,D} 7 O2d u0 {3,D} @@ -7424,12 +7424,12 @@ index=277, label="Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cds)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {7,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 C u0 {2,D} -6 Cd u0 {4,D} +6 Cdb u0 {4,D} 7 O2d u0 {3,D} """, thermo="Cds-Cds(Cds-O2d)(Cds-Cds)", @@ -7443,10 +7443,10 @@ index=278, label="Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {7,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 C u0 {2,D} 6 Cdd u0 {4,D} 7 O2d u0 {3,D} @@ -7462,8 +7462,8 @@ index=279, label="Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd-O2d)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} 3 Cdd u0 {1,D} {6,D} 4 CO u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} @@ -7482,8 +7482,8 @@ index=280, label="Cds-(Cdd-Cd)(Cds-O2d)(Cds-Cdd-Cd)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} 3 Cdd u0 {1,D} {6,D} 4 CO u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} @@ -7502,10 +7502,10 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cd)(Cds-Cd)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 S2d u0 {2,D} 6 C u0 {3,D} 7 C u0 {4,D} @@ -7521,13 +7521,13 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cds)(Cds-Cds)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 S2d u0 {2,D} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} """, thermo=None, shortDesc="""""", @@ -7540,13 +7540,13 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd)(Cds-Cds)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 S2d u0 {2,D} 6 Cdd u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} """, thermo=None, shortDesc="""""", @@ -7559,13 +7559,13 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cds)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} 3 Cdd u0 {1,D} {6,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} 6 S2d u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 S2d u0 {5,D} """, thermo=None, @@ -7579,13 +7579,13 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cds)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} 3 Cdd u0 {1,D} {6,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} 6 S2d u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 C u0 {5,D} """, thermo=None, @@ -7599,10 +7599,10 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd)(Cds-Cdd)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 S2d u0 {2,D} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} @@ -7618,9 +7618,9 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} @@ -7639,9 +7639,9 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} @@ -7660,9 +7660,9 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} @@ -7681,10 +7681,10 @@ index=281, label="Cds-(Cdd-Cd)(Cds-Cd)(Cds-Cd)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 C u0 {2,D} 6 C u0 {3,D} 7 C u0 {4,D} @@ -7700,13 +7700,13 @@ index=282, label="Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 C u0 {2,D} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} """, thermo="Cds-Cds(Cds-Cds)(Cds-Cds)", shortDesc="""""", @@ -7719,13 +7719,13 @@ index=283, label="Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cds)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 C u0 {2,D} 6 Cdd u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} """, thermo="Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds)", shortDesc="""""", @@ -7738,13 +7738,13 @@ index=284, label="Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cds)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} 3 Cdd u0 {1,D} {6,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} 6 C u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 O2d u0 {5,D} """, thermo="Cds-Cds(Cds-Cds)(Cds-Cdd-O2d)", @@ -7758,13 +7758,13 @@ index=-1, label="Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cds)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} 3 Cdd u0 {1,D} {6,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} 6 C u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 S2d u0 {5,D} """, thermo=None, @@ -7778,13 +7778,13 @@ index=285, label="Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cds)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} 3 Cdd u0 {1,D} {6,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} 6 C u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 C u0 {5,D} """, thermo="Cds-(Cdd-Cd)(Cds-Cds)(Cds-Cds)", @@ -7798,10 +7798,10 @@ index=286, label="Cds-(Cdd-Cd)(Cds-Cdd)(Cds-Cdd)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 C u0 {2,D} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} @@ -7817,9 +7817,9 @@ index=287, label="Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} @@ -7838,9 +7838,9 @@ index=288, label="Cds-(Cdd-Cd)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} @@ -7859,9 +7859,9 @@ index=-1, label="Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} @@ -7880,9 +7880,9 @@ index=-1, label="Cds-(Cdd-Cd)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} @@ -7901,9 +7901,9 @@ index=289, label="Cds-(Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Cdb u0 {2,S} {3,S} {4,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {1,D} {7,D} 5 Cdd u0 {2,D} {8,D} 6 Cdd u0 {3,D} {9,D} @@ -7922,10 +7922,10 @@ index=290, label="Cds-CddCtCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, thermo="Cds-(Cdd-Cd)CtCs", shortDesc="""""", @@ -7938,10 +7938,10 @@ index=291, label="Cds-(Cdd-O2d)CtCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2d u0 {2,D} """, thermo="Cds-(Cdd-O2d)(Cds-Cds)Cs", @@ -7955,10 +7955,10 @@ index=-1, label="Cds-(Cdd-S2d)CtCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2d u0 {2,D} """, thermo=None, @@ -7972,10 +7972,10 @@ index=292, label="Cds-(Cdd-Cd)CtCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 C u0 {2,D} """, thermo="Cds-CdsCtCs", @@ -7989,10 +7989,10 @@ index=293, label="Cds-CddCtCds", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Ct u0 {1,S} -4 [Cd,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} """, thermo="Cds-(Cdd-Cd)(Cds-Cds)Ct", shortDesc="""""", @@ -8005,7 +8005,7 @@ index=294, label="Cds-(Cdd-O2d)(Cds-O2d)Ct", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {6,D} 4 Ct u0 {1,S} @@ -8023,9 +8023,9 @@ index=295, label="Cds-(Cdd-O2d)(Cds-Cd)Ct", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 O2d u0 {2,D} 6 C u0 {3,D} @@ -8041,12 +8041,12 @@ index=296, label="Cds-(Cdd-O2d)(Cds-Cds)Ct", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 O2d u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo="Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)", shortDesc="""""", @@ -8059,9 +8059,9 @@ index=297, label="Cds-(Cdd-O2d)(Cds-Cdd)Ct", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 O2d u0 {2,D} 6 Cdd u0 {3,D} @@ -8077,8 +8077,8 @@ index=298, label="Cds-(Cdd-O2d)(Cds-Cdd-O2d)Ct", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} @@ -8096,8 +8096,8 @@ index=299, label="Cds-(Cdd-O2d)(Cds-Cdd-Cd)Ct", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} @@ -8115,9 +8115,9 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cd)Ct", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 S2d u0 {2,D} 6 C u0 {3,D} @@ -8133,12 +8133,12 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cds)Ct", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 S2d u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -8151,9 +8151,9 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd)Ct", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 S2d u0 {2,D} 6 Cdd u0 {3,D} @@ -8169,8 +8169,8 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-S2d)Ct", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} @@ -8188,8 +8188,8 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-Cd)Ct", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} @@ -8207,9 +8207,9 @@ index=300, label="Cds-(Cdd-Cd)(Cds-Cd)Ct", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 C u0 {2,D} 6 C u0 {3,D} @@ -8225,12 +8225,12 @@ index=301, label="Cds-(Cdd-Cd)(Cds-Cds)Ct", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 C u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo="Cds-Cds(Cds-Cds)Ct", shortDesc="""""", @@ -8243,9 +8243,9 @@ index=302, label="Cds-(Cdd-Cd)(Cds-Cdd)Ct", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 C u0 {2,D} 6 Cdd u0 {3,D} @@ -8261,8 +8261,8 @@ index=303, label="Cds-(Cdd-Cd)(Cds-Cdd-O2d)Ct", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} @@ -8280,8 +8280,8 @@ index=-1, label="Cds-(Cdd-Cd)(Cds-Cdd-S2d)Ct", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} @@ -8299,8 +8299,8 @@ index=304, label="Cds-(Cdd-Cd)(Cds-Cdd-Cd)Ct", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Ct u0 {1,S} @@ -8318,7 +8318,7 @@ index=305, label="Cds-CddCtCt", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -8334,7 +8334,7 @@ index=306, label="Cds-(Cdd-O2d)CtCt", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -8351,7 +8351,7 @@ index=-1, label="Cds-(Cdd-S2d)CtCt", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -8368,7 +8368,7 @@ index=307, label="Cds-(Cdd-Cd)CtCt", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -8385,10 +8385,10 @@ index=308, label="Cds-CddCbCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, thermo="Cds-(Cdd-Cd)CbCs", shortDesc="""""", @@ -8401,10 +8401,10 @@ index=309, label="Cds-(Cdd-O2d)CbCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2d u0 {2,D} """, thermo="Cds-(Cdd-O2d)(Cds-Cds)Cs", @@ -8418,10 +8418,10 @@ index=-1, label="Cds-(Cdd-S2d)CbCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2d u0 {2,D} """, thermo=None, @@ -8435,10 +8435,10 @@ index=310, label="Cds-(Cdd-Cd)CbCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 C u0 {2,D} """, thermo="Cds-CdsCbCs", @@ -8452,10 +8452,10 @@ index=311, label="Cds-CddCbCds", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Cb u0 {1,S} -4 [Cd,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} """, thermo="Cds-(Cdd-Cd)(Cds-Cds)Cb", shortDesc="""""", @@ -8468,7 +8468,7 @@ index=312, label="Cds-(Cdd-O2d)(Cds-O2d)Cb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CO u0 {1,S} {6,D} 4 Cb u0 {1,S} @@ -8486,9 +8486,9 @@ index=313, label="Cds-(Cdd-O2d)(Cds-Cd)Cb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 O2d u0 {2,D} 6 C u0 {3,D} @@ -8504,12 +8504,12 @@ index=314, label="Cds-(Cdd-O2d)(Cds-Cds)Cb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 O2d u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo="Cds-(Cdd-O2d)(Cds-Cds)(Cds-Cds)", shortDesc="""""", @@ -8522,9 +8522,9 @@ index=315, label="Cds-(Cdd-O2d)(Cds-Cdd)Cb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 O2d u0 {2,D} 6 Cdd u0 {3,D} @@ -8540,8 +8540,8 @@ index=316, label="Cds-(Cdd-O2d)(Cds-Cdd-O2d)Cb", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} @@ -8559,8 +8559,8 @@ index=317, label="Cds-(Cdd-O2d)(Cds-Cdd-Cd)Cb", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} @@ -8578,9 +8578,9 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cd)Cb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 S2d u0 {2,D} 6 C u0 {3,D} @@ -8596,12 +8596,12 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cds)Cb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 S2d u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -8614,9 +8614,9 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd)Cb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 S2d u0 {2,D} 6 Cdd u0 {3,D} @@ -8632,8 +8632,8 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-S2d)Cb", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} @@ -8651,8 +8651,8 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-Cd)Cb", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} @@ -8670,9 +8670,9 @@ index=318, label="Cds-(Cdd-Cd)(Cds-Cd)Cb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 C u0 {2,D} 6 C u0 {3,D} @@ -8688,12 +8688,12 @@ index=319, label="Cds-(Cdd-Cd)(Cds-Cds)Cb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 C u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo="Cds-Cds(Cds-Cds)Cb", shortDesc="""""", @@ -8706,9 +8706,9 @@ index=320, label="Cds-(Cdd-Cd)(Cds-Cdd)Cb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 C u0 {2,D} 6 Cdd u0 {3,D} @@ -8724,8 +8724,8 @@ index=321, label="Cds-(Cdd-Cd)(Cds-Cdd-O2d)Cb", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} @@ -8743,8 +8743,8 @@ index=-1, label="Cds-(Cdd-Cd)(Cds-Cdd-S2d)Cb", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} @@ -8762,8 +8762,8 @@ index=322, label="Cds-(Cdd-Cd)(Cds-Cdd-Cd)Cb", group=""" -1 * Cd u0 {2,S} {3,D} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,D} {5,S} +2 Cdb u0 {1,S} {4,D} 3 Cdd u0 {1,D} {6,D} 4 Cdd u0 {2,D} {7,D} 5 Cb u0 {1,S} @@ -8781,7 +8781,7 @@ index=323, label="Cds-CddCbCt", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} @@ -8797,7 +8797,7 @@ index=324, label="Cds-(Cdd-O2d)CbCt", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} @@ -8814,7 +8814,7 @@ index=-1, label="Cds-(Cdd-S2d)CbCt", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} @@ -8831,7 +8831,7 @@ index=325, label="Cds-(Cdd-Cd)CbCt", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} @@ -8848,7 +8848,7 @@ index=326, label="Cds-CddCbCb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -8864,7 +8864,7 @@ index=327, label="Cds-(Cdd-O2d)CbCb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -8881,7 +8881,7 @@ index=-1, label="Cds-(Cdd-S2d)CbCb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -8898,7 +8898,7 @@ index=328, label="Cds-(Cdd-Cd)CbCb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -8915,10 +8915,10 @@ index=-1, label="Cds-CdsC=SC=S", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} +1 * Cdb u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {5,D} 3 CS u0 {1,S} {6,D} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 S2d u0 {2,D} 6 S2d u0 {3,D} """, @@ -8933,10 +8933,10 @@ index=-1, label="Cds-(Cdd-Cd)C=S(Cds-Cd)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {7,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 C u0 {2,D} 6 C u0 {4,D} 7 S2d u0 {3,D} @@ -8952,12 +8952,12 @@ index=-1, label="Cds-(Cdd-Cd)C=S(Cds-Cds)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {7,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 C u0 {2,D} -6 Cd u0 {4,D} +6 Cdb u0 {4,D} 7 S2d u0 {3,D} """, thermo=None, @@ -8971,10 +8971,10 @@ index=-1, label="Cds-(Cdd-Cd)C=S(Cds-Cdd)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {7,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 C u0 {2,D} 6 Cdd u0 {4,D} 7 S2d u0 {3,D} @@ -8990,8 +8990,8 @@ index=-1, label="Cds-(Cdd-Cd)C=S(Cds-Cdd-Cd)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} 3 Cdd u0 {1,D} {6,D} 4 CS u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} @@ -9010,8 +9010,8 @@ index=-1, label="Cds-(Cdd-Cd)C=S(Cds-Cdd-S2d)", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} 3 Cdd u0 {1,D} {6,D} 4 CS u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} @@ -9030,10 +9030,10 @@ index=-1, label="Cds-(Cdd-S2d)C=SCs", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2d u0 {2,D} 6 S2d u0 {3,D} """, @@ -9048,7 +9048,7 @@ index=-1, label="Cds-(Cdd-S2d)C=SCt", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 Ct u0 {1,S} @@ -9066,7 +9066,7 @@ index=-1, label="Cds-(Cdd-S2d)C=SCb", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 Cb u0 {1,S} @@ -9084,7 +9084,7 @@ index=-1, label="Cds-(Cdd-Cd)C=SC=S", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} @@ -9103,9 +9103,9 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cd)C=S", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} 5 S2d u0 {2,D} 6 C u0 {3,D} @@ -9122,12 +9122,12 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cds)C=S", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} 5 S2d u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 S2d u0 {4,D} """, thermo=None, @@ -9141,9 +9141,9 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd)C=S", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} 5 S2d u0 {2,D} 6 Cdd u0 {3,D} @@ -9160,8 +9160,8 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-S2d)C=S", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} 3 Cdd u0 {1,D} {6,D} 4 CS u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} @@ -9180,8 +9180,8 @@ index=-1, label="Cds-(Cdd-S2d)(Cds-Cdd-Cd)C=S", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Cdb u0 {2,S} {3,D} {4,S} +2 Cdb u0 {1,S} {5,D} 3 Cdd u0 {1,D} {6,D} 4 CS u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} @@ -9200,9 +9200,9 @@ index=-1, label="Cds-CdsCbC=S", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} +1 * Cdb u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Cd u0 {1,D} +3 Cdb u0 {1,D} 4 Cb u0 {1,S} 5 S2d u0 {2,D} """, @@ -9217,9 +9217,9 @@ index=-1, label="Cds-CdsCtC=S", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} +1 * Cdb u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Cd u0 {1,D} +3 Cdb u0 {1,D} 4 Ct u0 {1,S} 5 S2d u0 {2,D} """, @@ -9234,10 +9234,10 @@ index=1204, label="Cds-CdsC=SCs", group=""" -1 * Cd u0 {2,S} {3,D} {4,S} +1 * Cdb u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} -3 Cd u0 {1,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,D} +4 Css u0 {1,S} 5 S2d u0 {2,D} """, thermo=ThermoData( @@ -9256,10 +9256,10 @@ index=-1, label="Cds-CdsC=S(Cds-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} +1 * Cdb u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {6,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {1,D} 5 C u0 {3,D} 6 S2d u0 {2,D} """, @@ -9274,11 +9274,11 @@ index=-1, label="Cds-CdsC=S(Cds-Cds)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} +1 * Cdb u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {6,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,D} -5 Cd u0 {3,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {1,D} +5 Cdb u0 {3,D} 6 S2d u0 {2,D} """, thermo=None, @@ -9292,10 +9292,10 @@ index=-1, label="Cds-CdsC=S(Cds-Cdd)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} +1 * Cdb u0 {2,S} {3,S} {4,D} 2 CS u0 {1,S} {6,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {1,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {1,D} 5 Cdd u0 {3,D} 6 S2d u0 {2,D} """, @@ -9310,11 +9310,11 @@ index=-1, label="Cds-CdsC=S(Cds-Cdd-Cd)", group=""" -1 * Cd u0 {2,S} {3,S} {5,D} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,S} {5,D} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Cd u0 {1,D} +5 Cdb u0 {1,D} 6 S2d u0 {3,D} 7 C u0 {4,D} """, @@ -9329,11 +9329,11 @@ index=-1, label="Cds-CdsC=S(Cds-Cdd-S2d)", group=""" -1 * Cd u0 {2,S} {3,S} {5,D} -2 Cd u0 {1,S} {4,D} +1 * Cdb u0 {2,S} {3,S} {5,D} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} -5 Cd u0 {1,D} +5 Cdb u0 {1,D} 6 S2d u0 {3,D} 7 S2d u0 {4,D} """, @@ -9348,7 +9348,7 @@ index=-1, label="Cds-(Cdd-S2d)C=SC=S", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 Cdd u0 {1,D} {5,D} 3 CS u0 {1,S} {6,D} 4 CS u0 {1,S} {7,D} @@ -9367,10 +9367,10 @@ index=1996, label="Cd-CdCs(CO)", group=""" -1 * Cd u0 {2,S} {3,S} {4,D} +1 * Cdb u0 {2,S} {3,S} {4,D} 2 CO u0 {1,S} {5,D} -3 Cs u0 {1,S} -4 Cd u0 {1,D} +3 Css u0 {1,S} +4 Cdb u0 {1,D} 5 O2d u0 {2,D} """, thermo=ThermoData( @@ -9396,11 +9396,11 @@ index=2011, label="Cd-CdCs(CCO)", group=""" -1 * Cd u0 {2,S} {4,S} {5,D} -2 Cd u0 {1,S} {3,D} +1 * Cdb u0 {2,S} {4,S} {5,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} -4 Cs u0 {1,S} -5 Cd u0 {1,D} +4 Css u0 {1,S} +5 Cdb u0 {1,D} 6 O2d u0 {3,D} """, thermo=ThermoData( @@ -9426,7 +9426,7 @@ index=1923, label="Cds-CNH", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} 3 N u0 {1,S} 4 H u0 {1,S} @@ -9447,8 +9447,8 @@ index=1860, label="Cd-CdHN3s", group=""" -1 * Cd u0 {2,D} {5,S} {6,S} -2 Cd u0 {1,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {5,S} {6,S} +2 Cdb u0 {1,D} {3,S} {4,S} 3 R u0 {2,S} 4 R u0 {2,S} 5 H u0 {1,S} @@ -9475,8 +9475,8 @@ index=1838, label="Cd-CdH(N5dOdOs)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} {6,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} {5,S} {6,S} 3 N5dc u0 {1,S} {7,D} {8,S} 4 H u0 {1,S} 5 R u0 {2,S} @@ -9505,7 +9505,7 @@ index=1924, label="Cds-CCN", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} 3 C u0 {1,S} 4 N u0 {1,S} @@ -9526,11 +9526,11 @@ index=1859, label="Cd-CdCsN3s", group=""" -1 * Cd u0 {2,D} {5,S} {6,S} -2 Cd u0 {1,D} {3,S} {4,S} +1 * Cdb u0 {2,D} {5,S} {6,S} +2 Cdb u0 {1,D} {3,S} {4,S} 3 R u0 {2,S} 4 R u0 {2,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 N3s u0 {1,S} """, thermo=ThermoData( @@ -9554,10 +9554,10 @@ index=1861, label="Cd-CdCs(N5dOdOs)", group=""" -1 * Cd u0 {2,D} {3,S} {4,S} -2 Cd u0 {1,D} {5,S} {6,S} +1 * Cdb u0 {2,D} {3,S} {4,S} +2 Cdb u0 {1,D} {5,S} {6,S} 3 N5dc u0 {1,S} {7,D} {8,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 R u0 {2,S} 6 R u0 {2,S} 7 O2d u0 {3,D} @@ -9618,7 +9618,7 @@ group=""" 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} """, thermo=ThermoData( @@ -9639,7 +9639,7 @@ group=""" 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} -3 Cd u0 {1,S} +3 Cdb u0 {1,S} 4 H u0 {1,S} """, thermo=ThermoData( @@ -9659,10 +9659,10 @@ label="C=S-(Cds-Cd)H", group=""" 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S2d u0 {1,D} 4 H u0 {1,S} -5 [Cd,Cdd,CO] u0 {2,D} +5 [Cdb,Cdd,CO] u0 {2,D} """, thermo=None, shortDesc="""""", @@ -9676,7 +9676,7 @@ label="C=S-(Cds-Cdd)H", group=""" 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S2d u0 {1,D} 4 H u0 {1,S} 5 Cdd u0 {2,D} @@ -9693,7 +9693,7 @@ label="C=S-(Cds-Cdd-Cd)H", group=""" 1 * CS u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 S2d u0 {1,D} 5 H u0 {1,S} @@ -9711,7 +9711,7 @@ label="C=S-(Cds-Cdd-S2d)H", group=""" 1 * CS u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 S2d u0 {1,D} 5 H u0 {1,S} @@ -9729,10 +9729,10 @@ label="C=S-(Cds-Cds)H", group=""" 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S2d u0 {1,D} 4 H u0 {1,S} -5 Cd u0 {2,D} +5 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -9828,7 +9828,7 @@ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} 3 Cb u0 {1,S} -4 Cd u0 {1,S} +4 Cdb u0 {1,S} """, thermo=None, shortDesc="""""", @@ -9842,10 +9842,10 @@ label="C=S-Cb(Cds-Cd)", group=""" 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S2d u0 {1,D} 4 Cb u0 {1,S} -5 [Cd,Cdd,CO] u0 {2,D} +5 [Cdb,Cdd,CO] u0 {2,D} """, thermo=None, shortDesc="""""", @@ -9859,10 +9859,10 @@ label="C=S-Cb(Cds-Cds)", group=""" 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S2d u0 {1,D} 4 Cb u0 {1,S} -5 Cd u0 {2,D} +5 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -9876,7 +9876,7 @@ label="C=S-Cb(Cds-Cdd)", group=""" 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S2d u0 {1,D} 4 Cb u0 {1,S} 5 Cdd u0 {2,D} @@ -9893,7 +9893,7 @@ label="C=S-Cb(Cds-Cdd-S2d)", group=""" 1 * CS u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 S2d u0 {1,D} 5 Cb u0 {1,S} @@ -9911,7 +9911,7 @@ label="C=S-Cb(Cds-Cdd-Cd)", group=""" 1 * CS u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 S2d u0 {1,D} 5 Cb u0 {1,S} @@ -9962,8 +9962,8 @@ group=""" 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cdb u0 {1,S} +4 Cdb u0 {1,S} """, thermo=None, shortDesc="""""", @@ -9977,11 +9977,11 @@ label="C=S-(Cds-Cd)(Cds-Cd)", group=""" 1 * CS u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 S2d u0 {1,D} -5 [Cd,Cdd,CO] u0 {2,D} -6 [Cd,Cdd,CO] u0 {3,D} +5 [Cdb,Cdd,CO] u0 {2,D} +6 [Cdb,Cdd,CO] u0 {3,D} """, thermo=None, shortDesc="""""", @@ -9995,11 +9995,11 @@ label="C=S-(Cds-Cdd)(Cds-Cds)", group=""" 1 * CS u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 S2d u0 {1,D} 5 Cdd u0 {2,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -10013,11 +10013,11 @@ label="C=S-(Cds-Cdd-Cd)(Cds-Cds)", group=""" 1 * CS u0 {2,S} {3,S} {5,D} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} 5 S2d u0 {1,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 C u0 {4,D} """, thermo=None, @@ -10032,11 +10032,11 @@ label="C=S-(Cds-Cdd-S2d)(Cds-Cds)", group=""" 1 * CS u0 {2,S} {3,S} {5,D} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} 5 S2d u0 {1,D} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 S2d u0 {4,D} """, thermo=None, @@ -10051,11 +10051,11 @@ label="C=S-(Cds-Cds)(Cds-Cds)", group=""" 1 * CS u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 S2d u0 {1,D} -5 Cd u0 {2,D} -6 Cd u0 {3,D} +5 Cdb u0 {2,D} +6 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -10069,8 +10069,8 @@ label="C=S-(Cds-Cdd)(Cds-Cdd)", group=""" 1 * CS u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 S2d u0 {1,D} 5 Cdd u0 {2,D} 6 Cdd u0 {3,D} @@ -10087,8 +10087,8 @@ label="C=S-(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" 1 * CS u0 {2,S} {3,S} {6,D} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} 6 S2d u0 {1,D} @@ -10107,8 +10107,8 @@ label="C=S-(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group=""" 1 * CS u0 {2,S} {3,S} {6,D} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} 6 S2d u0 {1,D} @@ -10127,8 +10127,8 @@ label="C=S-(Cds-Cdd-Cd)(Cds-Cdd-S2d)", group=""" 1 * CS u0 {2,S} {3,S} {6,D} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {7,D} 5 Cdd u0 {3,D} {8,D} 6 S2d u0 {1,D} @@ -10149,7 +10149,7 @@ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} 3 Ct u0 {1,S} -4 Cd u0 {1,S} +4 Cdb u0 {1,S} """, thermo=None, shortDesc="""""", @@ -10163,10 +10163,10 @@ label="C=S-Ct(Cds-Cd)", group=""" 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S2d u0 {1,D} 4 Ct u0 {1,S} -5 [Cd,Cdd,CO] u0 {2,D} +5 [Cdb,Cdd,CO] u0 {2,D} """, thermo=None, shortDesc="""""", @@ -10180,10 +10180,10 @@ label="C=S-Ct(Cds-Cds)", group=""" 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S2d u0 {1,D} 4 Ct u0 {1,S} -5 Cd u0 {2,D} +5 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -10197,7 +10197,7 @@ label="C=S-Ct(Cds-Cdd)", group=""" 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S2d u0 {1,D} 4 Ct u0 {1,S} 5 Cdd u0 {2,D} @@ -10214,7 +10214,7 @@ label="C=S-Ct(Cds-Cdd-Cd)", group=""" 1 * CS u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 S2d u0 {1,D} 5 Ct u0 {1,S} @@ -10232,7 +10232,7 @@ label="C=S-Ct(Cds-Cdd-S2d)", group=""" 1 * CS u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 S2d u0 {1,D} 5 Ct u0 {1,S} @@ -10267,8 +10267,8 @@ group=""" 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -10288,8 +10288,8 @@ group=""" 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} -3 Cd u0 {1,S} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -10308,10 +10308,10 @@ label="C=S-(Cds-Cd)Cs", group=""" 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S2d u0 {1,D} -4 Cs u0 {1,S} -5 [Cd,Cdd,CO] u0 {2,D} +4 Css u0 {1,S} +5 [Cdb,Cdd,CO] u0 {2,D} """, thermo=None, shortDesc="""""", @@ -10325,10 +10325,10 @@ label="C=S-(Cds-Cds)Cs", group=""" 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S2d u0 {1,D} -4 Cs u0 {1,S} -5 Cd u0 {2,D} +4 Css u0 {1,S} +5 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -10342,9 +10342,9 @@ label="C=S-(Cds-Cdd)Cs", group=""" 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S2d u0 {1,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 Cdd u0 {2,D} """, thermo=None, @@ -10359,10 +10359,10 @@ label="C=S-(Cds-Cdd-S2d)Cs", group=""" 1 * CS u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 S2d u0 {1,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2d u0 {3,D} """, thermo=None, @@ -10377,10 +10377,10 @@ label="C=S-(Cds-Cdd-Cd)Cs", group=""" 1 * CS u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 S2d u0 {1,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {3,D} """, thermo=None, @@ -10397,7 +10397,7 @@ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -10418,7 +10418,7 @@ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -10439,7 +10439,7 @@ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} 3 S2d u0 {1,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2d u0 {2,D} """, thermo=ThermoData( @@ -10478,7 +10478,7 @@ 1 * CS u0 {2,S} {3,D} {4,S} 2 CS u0 {1,S} {5,D} 3 S2d u0 {1,D} -4 Cd u0 {1,S} +4 Cdb u0 {1,S} 5 S2d u0 {2,D} """, thermo=None, @@ -10493,7 +10493,7 @@ label="C=S-(Cds-Cdd)C=S", group=""" 1 * CS u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {6,D} 4 S2d u0 {1,D} 5 Cdd u0 {2,D} @@ -10511,7 +10511,7 @@ label="C=S-(Cds-Cdd-Cd)C=S", group=""" 1 * CS u0 {2,S} {3,S} {5,D} -2 Cd u0 {1,S} {4,D} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {6,D} 5 S2d u0 {1,D} @@ -10530,7 +10530,7 @@ label="C=S-(Cds-Cdd-S2d)C=S", group=""" 1 * CS u0 {2,S} {3,S} {5,D} -2 Cd u0 {1,S} {4,D} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {6,D} 5 S2d u0 {1,D} @@ -10549,10 +10549,10 @@ label="C=S-(Cds-Cds)C=S", group=""" 1 * CS u0 {2,S} {3,S} {4,D} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {6,D} 4 S2d u0 {1,D} -5 Cd u0 {2,D} +5 Cdb u0 {2,D} 6 S2d u0 {3,D} """, thermo=None, @@ -10677,7 +10677,7 @@ group=""" 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} -3 Cd u0 {1,S} +3 Cdb u0 {1,S} 4 S2s u0 {1,S} """, thermo=None, @@ -10692,10 +10692,10 @@ label="C=S-(Cds-Cd)S2s", group=""" 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S2d u0 {1,D} 4 S2s u0 {1,S} -5 [Cd,Cdd,CO] u0 {2,D} +5 [Cdb,Cdd,CO] u0 {2,D} """, thermo=None, shortDesc="""""", @@ -10709,10 +10709,10 @@ label="C=S-(Cds-Cds)S2s", group=""" 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S2d u0 {1,D} 4 S2s u0 {1,S} -5 Cd u0 {2,D} +5 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -10726,7 +10726,7 @@ label="C=S-(Cds-Cdd)S2s", group=""" 1 * CS u0 {2,S} {3,D} {4,S} -2 Cd u0 {1,S} {5,D} +2 Cdb u0 {1,S} {5,D} 3 S2d u0 {1,D} 4 S2s u0 {1,S} 5 Cdd u0 {2,D} @@ -10743,7 +10743,7 @@ label="C=S-(Cds-Cdd-Cd)S2s", group=""" 1 * CS u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 S2d u0 {1,D} 5 S2s u0 {1,S} @@ -10761,7 +10761,7 @@ label="C=S-(Cds-Cdd-S2d)S2s", group=""" 1 * CS u0 {2,S} {4,D} {5,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 S2d u0 {1,D} 5 S2s u0 {1,S} @@ -10796,7 +10796,7 @@ group=""" 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} """, thermo=ThermoData( @@ -10856,7 +10856,7 @@ 1 * CS u0 {2,D} {3,S} {4,S} 2 S2d u0 {1,D} 3 O2s u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -10895,7 +10895,7 @@ index=329, label="Cs", group=""" -1 * Cs u0 +1 * Css u0 """, thermo="Cs-CsCsCsCs", shortDesc="""""", @@ -10908,7 +10908,7 @@ index=1919, label="Cs-NHHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -10930,7 +10930,7 @@ index=1800, label="Cs-N3sHHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N3s u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -10952,7 +10952,7 @@ index=1920, label="Cs-N3dHHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -10974,12 +10974,12 @@ index=1870, label="Cs-(N3dCd)HHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 [Cd,Cdd] u0 {2,D} +6 [Cdb,Cdd] u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -11002,7 +11002,7 @@ index=1801, label="Cs-(N3dN3d)HHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} 3 H u0 {1,S} 4 H u0 {1,S} @@ -11030,9 +11030,9 @@ index=1921, label="Cs-NCsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -11052,9 +11052,9 @@ index=1802, label="Cs-N3sCsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N3s u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -11074,9 +11074,9 @@ index=1925, label="Cs-N3dCHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -11096,9 +11096,9 @@ index=1805, label="Cs-(N3dN3d)CsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 N3d u0 {2,D} @@ -11124,9 +11124,9 @@ index=1869, label="Cs-(N3dOd)CHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 O2d u0 {2,D} @@ -11152,12 +11152,12 @@ index=1871, label="Cs-(N3dCd)CsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -11180,9 +11180,9 @@ index=1926, label="Cs-N5dCsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -11202,9 +11202,9 @@ index=1841, label="Cs-(N5dOdOs)CsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} {6,D} {7,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 O2d u0 {2,D} @@ -11231,10 +11231,10 @@ index=1927, label="Cs-NCsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo=ThermoData( @@ -11253,10 +11253,10 @@ index=1803, label="Cs-N3sCsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N3s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo=ThermoData( @@ -11275,10 +11275,10 @@ index=1928, label="Cs-N3dCsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo=ThermoData( @@ -11297,10 +11297,10 @@ index=1868, label="Cs-(N3dOd)CsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 O2d u0 {2,D} """, @@ -11325,10 +11325,10 @@ index=1929, label="Cs-N5dCsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo=ThermoData( @@ -11347,10 +11347,10 @@ index=1842, label="Cs-(N5dOdOs)CsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} {6,D} {7,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 O2d u0 {2,D} 7 O2s u0 {2,S} @@ -11376,11 +11376,11 @@ index=1930, label="Cs-NCsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -11398,11 +11398,11 @@ index=1804, label="Cs-N3sCsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N3s u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -11420,11 +11420,11 @@ index=1806, label="Cs-(N3dN3d)CsCsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} 2 N3d u0 {1,S} {3,D} 3 N3d u0 {2,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} """, thermo=ThermoData( @@ -11443,12 +11443,12 @@ index=1807, label="Cs-(N3dN3d)CsCsCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} 2 N3d u0 {1,S} {3,D} 3 N3d u0 {2,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -11466,11 +11466,11 @@ index=1931, label="Cs-N3dCsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -11488,11 +11488,11 @@ index=1867, label="Cs-(N3dOd)CsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N3d u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 O2d u0 {2,D} """, thermo=ThermoData( @@ -11516,11 +11516,11 @@ index=1932, label="Cs-N5dCsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -11538,11 +11538,11 @@ index=1843, label="Cs-(N5dOdOs)CsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} {6,D} {7,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 O2d u0 {2,D} 7 O2s u0 {2,S} """, @@ -11567,11 +11567,11 @@ index=1933, label="Cs-NNCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} 3 N u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -11589,11 +11589,11 @@ index=1934, label="Cs-N5dN5dCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} 3 N5dc u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -11611,10 +11611,10 @@ index=1933, label="Cs-NNCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N u0 {1,S} 3 N u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo=ThermoData( @@ -11633,10 +11633,10 @@ index=1846, label="Cs-(N5dOdOs)(N5dOdOs)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 N5dc u0 {1,S} {6,D} {7,S} 3 N5dc u0 {1,S} {8,D} {9,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 O2d u0 {2,D} 7 O2s u0 {2,S} @@ -11659,7 +11659,7 @@ index=330, label="Cs-HHHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 H u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -11686,7 +11686,7 @@ index=331, label="Cs-CHHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -11703,8 +11703,8 @@ index=332, label="Cs-CsHHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -11730,8 +11730,8 @@ index=333, label="Cs-CdsHHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -11747,7 +11747,7 @@ index=334, label="Cs-(Cds-O2d)HHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 H u0 {1,S} 4 H u0 {1,S} @@ -11772,8 +11772,8 @@ index=335, label="Cs-(Cds-Cd)HHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -11790,12 +11790,12 @@ index=336, label="Cs-(Cds-Cds)HHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -11818,8 +11818,8 @@ index=337, label="Cs-(Cds-Cdd)HHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -11836,8 +11836,8 @@ index=338, label="Cs-(Cds-Cdd-O2d)HHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 H u0 {1,S} 5 H u0 {1,S} @@ -11862,8 +11862,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)HHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 H u0 {1,S} 5 H u0 {1,S} @@ -11881,8 +11881,8 @@ index=339, label="Cs-(Cds-Cdd-Cd)HHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 H u0 {1,S} 5 H u0 {1,S} @@ -11900,8 +11900,8 @@ index=1862, label="Cs-(CdN3d)HHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -11923,7 +11923,7 @@ index=340, label="Cs-CtHHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -11950,7 +11950,7 @@ index=1863, label="Cs-(CtN3t)HHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} {6,T} 3 H u0 {1,S} 4 H u0 {1,S} @@ -11978,7 +11978,7 @@ index=341, label="Cs-CbHHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -12005,7 +12005,7 @@ index=1176, label="Cs-C=SHHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 H u0 {1,S} 4 H u0 {1,S} @@ -12028,7 +12028,7 @@ index=342, label="Cs-OsHHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -12052,7 +12052,7 @@ index=343, label="Cs-OsOsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} 4 H u0 {1,S} @@ -12081,7 +12081,7 @@ index=344, label="Cs-OsOsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -12108,7 +12108,7 @@ index=1451, label="Cs-OsSsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} 3 S2s u0 {1,S} 4 H u0 {1,S} @@ -12130,7 +12130,7 @@ index=1464, label="Cs-OsOsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} 4 S2s u0 {1,S} @@ -12152,7 +12152,7 @@ index=1162, label="Cs-SsHHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 S2s u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -12174,7 +12174,7 @@ index=1167, label="Cs-SsSsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 S2s u0 {1,S} 3 S2s u0 {1,S} 4 H u0 {1,S} @@ -12196,7 +12196,7 @@ index=1201, label="Cs-SsSsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 S2s u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -12218,7 +12218,7 @@ index=345, label="Cs-CCHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} 4 H u0 {1,S} @@ -12235,9 +12235,9 @@ index=346, label="Cs-CsCsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -12262,9 +12262,9 @@ index=347, label="Cs-CdsCsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -12279,9 +12279,9 @@ index=348, label="Cs-(Cds-O2d)CsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 O2d u0 {2,D} @@ -12309,9 +12309,9 @@ index=349, label="Cs-(Cds-Cd)CsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} @@ -12327,12 +12327,12 @@ index=350, label="Cs-(Cds-Cds)CsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -12355,9 +12355,9 @@ index=351, label="Cs-(Cds-Cdd)CsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} @@ -12373,10 +12373,10 @@ index=352, label="Cs-(Cds-Cdd-O2d)CsHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} 7 O2d u0 {3,D} @@ -12402,10 +12402,10 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CsHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} 7 S2d u0 {3,D} @@ -12421,10 +12421,10 @@ index=353, label="Cs-(Cds-Cdd-Cd)CsHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} @@ -12440,9 +12440,9 @@ index=1864, label="Cs-(CdN3d)CsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} {7,S} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} {7,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 N3d u0 {2,D} @@ -12469,9 +12469,9 @@ index=354, label="Cs-CdsCdsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 [Cd,CO] u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -12486,7 +12486,7 @@ index=355, label="Cs-(Cds-O2d)(Cds-O2d)HH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 H u0 {1,S} @@ -12517,9 +12517,9 @@ index=356, label="Cs-(Cds-O2d)(Cds-Cd)HH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} @@ -12548,12 +12548,12 @@ index=357, label="Cs-(Cds-O2d)(Cds-Cds)HH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 O2d u0 {2,D} """, thermo=ThermoData( @@ -12577,9 +12577,9 @@ index=358, label="Cs-(Cds-O2d)(Cds-Cdd)HH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} @@ -12596,8 +12596,8 @@ index=359, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)HH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 H u0 {1,S} @@ -12616,8 +12616,8 @@ index=360, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)HH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 H u0 {1,S} @@ -12636,9 +12636,9 @@ index=361, label="Cs-(Cds-Cd)(Cds-Cd)HH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 H u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} @@ -12655,13 +12655,13 @@ index=362, label="Cs-(Cds-Cds)(Cds-Cds)HH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -12684,13 +12684,13 @@ index=363, label="Cs-(Cds-Cdd)(Cds-Cds)HH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 H u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cdd-Cd)(Cds-Cds)HH", shortDesc="""""", @@ -12703,13 +12703,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cds)HH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 H u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 S2d u0 {4,D} """, thermo=None, @@ -12723,13 +12723,13 @@ index=365, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)HH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 H u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)HH", @@ -12743,9 +12743,9 @@ index=366, label="Cs-(Cds-Cdd)(Cds-Cdd)HH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 H u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} @@ -12762,9 +12762,9 @@ index=367, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)HH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 H u0 {1,S} @@ -12793,9 +12793,9 @@ index=368, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)HH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 H u0 {1,S} @@ -12814,9 +12814,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)HH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 H u0 {1,S} @@ -12835,9 +12835,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)HH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 H u0 {1,S} @@ -12856,9 +12856,9 @@ index=369, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)HH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 H u0 {1,S} @@ -12877,13 +12877,13 @@ index=2010, label="Cs-Cd(CCO)HH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 H u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 O2d u0 {4,D} """, thermo=ThermoData( @@ -12909,9 +12909,9 @@ index=370, label="Cs-CtCsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -12936,9 +12936,9 @@ index=1832, label="Cs-(CtN3t)CsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} {6,T} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 N3t u0 {2,T} @@ -12964,9 +12964,9 @@ index=371, label="Cs-CtCdsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -12981,7 +12981,7 @@ index=372, label="Cs-(Cds-O2d)CtHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 H u0 {1,S} @@ -13009,8 +13009,8 @@ index=373, label="Cs-(Cds-Cd)CtHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -13027,12 +13027,12 @@ index=374, label="Cs-(Cds-Cds)CtHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -13055,8 +13055,8 @@ index=375, label="Cs-(Cds-Cdd)CtHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -13073,8 +13073,8 @@ index=376, label="Cs-(Cds-Cdd-O2d)CtHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 H u0 {1,S} @@ -13092,8 +13092,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CtHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 H u0 {1,S} @@ -13111,8 +13111,8 @@ index=377, label="Cs-(Cds-Cdd-Cd)CtHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 H u0 {1,S} @@ -13130,7 +13130,7 @@ index=378, label="Cs-CtCtHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 H u0 {1,S} @@ -13157,9 +13157,9 @@ index=379, label="Cs-CbCsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -13184,9 +13184,9 @@ index=380, label="Cs-CbCdsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} """, @@ -13201,7 +13201,7 @@ index=381, label="Cs-(Cds-O2d)CbHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 H u0 {1,S} @@ -13229,8 +13229,8 @@ index=382, label="Cs-(Cds-Cd)CbHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -13247,12 +13247,12 @@ index=383, label="Cs-(Cds-Cds)CbHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -13275,8 +13275,8 @@ index=384, label="Cs-(Cds-Cdd)CbHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -13293,8 +13293,8 @@ index=385, label="Cs-(Cds-Cdd-O2d)CbHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 H u0 {1,S} @@ -13312,8 +13312,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CbHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 H u0 {1,S} @@ -13331,8 +13331,8 @@ index=386, label="Cs-(Cds-Cdd-Cd)CbHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 H u0 {1,S} @@ -13350,7 +13350,7 @@ index=387, label="Cs-CbCtHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 H u0 {1,S} @@ -13377,7 +13377,7 @@ index=388, label="Cs-CbCbHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 H u0 {1,S} @@ -13404,7 +13404,7 @@ index=-1, label="Cs-C=SCtHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 H u0 {1,S} @@ -13422,9 +13422,9 @@ index=1177, label="Cs-C=SCsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 S2d u0 {2,D} @@ -13445,9 +13445,9 @@ index=-1, label="Cs-C=S(Cds-Cd)HH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} @@ -13464,9 +13464,9 @@ index=-1, label="Cs-C=S(Cds-Cdd)HH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} @@ -13483,8 +13483,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)HH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 H u0 {1,S} @@ -13503,8 +13503,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)HH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 H u0 {1,S} @@ -13523,12 +13523,12 @@ index=-1, label="Cs-C=S(Cds-Cds)HH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 S2d u0 {2,D} """, thermo=None, @@ -13542,7 +13542,7 @@ index=-1, label="Cs-C=SC=SHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 H u0 {1,S} @@ -13561,7 +13561,7 @@ index=-1, label="Cs-C=SCbHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 H u0 {1,S} @@ -13579,7 +13579,7 @@ index=389, label="Cs-CCCH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -13596,10 +13596,10 @@ index=390, label="Cs-CsCsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo=ThermoData( @@ -13623,10 +13623,10 @@ index=391, label="Cs-CdsCsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo="Cs-(Cds-Cds)CsCsH", @@ -13640,10 +13640,10 @@ index=392, label="Cs-(Cds-O2d)CsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 O2d u0 {2,D} """, @@ -13670,10 +13670,10 @@ index=393, label="Cs-(Cds-Cd)CsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} """, @@ -13688,12 +13688,12 @@ index=394, label="Cs-(Cds-Cds)CsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -13716,10 +13716,10 @@ index=395, label="Cs-(Cds-Cdd)CsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} """, @@ -13734,11 +13734,11 @@ index=396, label="Cs-(Cds-Cdd-O2d)CsCsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} 7 O2d u0 {3,D} """, @@ -13765,11 +13765,11 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CsCsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} 7 S2d u0 {3,D} """, @@ -13784,11 +13784,11 @@ index=397, label="Cs-(Cds-Cdd-Cd)CsCsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} """, @@ -13813,10 +13813,10 @@ index=1865, label="Cs-(CdN3d)CsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} {7,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} {7,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 N3d u0 {2,D} 7 R u0 {2,S} @@ -13842,10 +13842,10 @@ index=398, label="Cs-CtCsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo=ThermoData( @@ -13869,10 +13869,10 @@ index=1833, label="Cs-(CtN3t)CsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} {6,T} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 N3t u0 {2,T} """, @@ -13892,10 +13892,10 @@ index=399, label="Cs-CbCsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo=ThermoData( @@ -13919,10 +13919,10 @@ index=400, label="Cs-CdsCdsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CsH", @@ -13936,10 +13936,10 @@ index=401, label="Cs-(Cds-O2d)(Cds-O2d)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 O2d u0 {2,D} 7 O2d u0 {3,D} @@ -13955,10 +13955,10 @@ index=402, label="Cs-(Cds-O2d)(Cds-Cd)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} 7 O2d u0 {2,D} @@ -13986,12 +13986,12 @@ index=403, label="Cs-(Cds-O2d)(Cds-Cds)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)CsCsH", @@ -14005,10 +14005,10 @@ index=404, label="Cs-(Cds-O2d)(Cds-Cdd)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} 7 O2d u0 {2,D} @@ -14024,11 +14024,11 @@ index=405, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} 7 O2d u0 {3,D} 8 O2d u0 {4,D} @@ -14044,11 +14044,11 @@ index=406, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} 7 O2d u0 {3,D} 8 C u0 {4,D} @@ -14064,10 +14064,10 @@ index=407, label="Cs-(Cds-Cd)(Cds-Cd)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} @@ -14083,13 +14083,13 @@ index=408, label="Cs-(Cds-Cds)(Cds-Cds)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -14112,13 +14112,13 @@ index=409, label="Cs-(Cds-Cdd)(Cds-Cds)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH", shortDesc="""""", @@ -14131,13 +14131,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cds)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 S2d u0 {4,D} """, thermo=None, @@ -14151,13 +14151,13 @@ index=411, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CsH", @@ -14171,10 +14171,10 @@ index=412, label="Cs-(Cds-Cdd)(Cds-Cdd)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} @@ -14190,12 +14190,12 @@ index=413, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 H u0 {1,S} 8 O2d u0 {4,D} 9 O2d u0 {5,D} @@ -14223,12 +14223,12 @@ index=414, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 H u0 {1,S} 8 O2d u0 {4,D} 9 C u0 {5,D} @@ -14244,12 +14244,12 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 H u0 {1,S} 8 S2d u0 {4,D} 9 S2d u0 {5,D} @@ -14265,12 +14265,12 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 H u0 {1,S} 8 S2d u0 {4,D} 9 C u0 {5,D} @@ -14286,12 +14286,12 @@ index=415, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 H u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} @@ -14307,13 +14307,13 @@ index=2008, label="Cs-CsCd(CCO)H", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 O2d u0 {4,D} """, thermo=ThermoData( @@ -14339,10 +14339,10 @@ index=416, label="Cs-CtCdsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 Cs u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo="Cs-(Cds-Cds)CtCsH", @@ -14356,10 +14356,10 @@ index=417, label="Cs-(Cds-O2d)CtCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 O2d u0 {2,D} """, @@ -14374,10 +14374,10 @@ index=418, label="Cs-(Cds-Cd)CtCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} """, @@ -14392,12 +14392,12 @@ index=419, label="Cs-(Cds-Cds)CtCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -14420,10 +14420,10 @@ index=420, label="Cs-(Cds-Cdd)CtCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} """, @@ -14438,11 +14438,11 @@ index=421, label="Cs-(Cds-Cdd-O2d)CtCsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} 7 O2d u0 {3,D} """, @@ -14457,11 +14457,11 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CtCsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} 7 S2d u0 {3,D} """, @@ -14476,11 +14476,11 @@ index=422, label="Cs-(Cds-Cdd-Cd)CtCsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} """, @@ -14495,10 +14495,10 @@ index=423, label="Cs-CbCdsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 Cs u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo="Cs-(Cds-Cds)CbCsH", @@ -14512,10 +14512,10 @@ index=424, label="Cs-(Cds-O2d)CbCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 O2d u0 {2,D} """, @@ -14530,10 +14530,10 @@ index=425, label="Cs-(Cds-Cd)CbCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} """, @@ -14548,12 +14548,12 @@ index=426, label="Cs-(Cds-Cds)CbCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -14576,10 +14576,10 @@ index=427, label="Cs-(Cds-Cdd)CbCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} """, @@ -14594,11 +14594,11 @@ index=428, label="Cs-(Cds-Cdd-O2d)CbCsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} 7 O2d u0 {3,D} """, @@ -14613,11 +14613,11 @@ index=429, label="Cs-(Cds-Cdd-Cd)CbCsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} """, @@ -14632,10 +14632,10 @@ index=430, label="Cs-CtCtCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo=ThermoData( @@ -14659,10 +14659,10 @@ index=431, label="Cs-CbCtCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo=ThermoData( @@ -14686,10 +14686,10 @@ index=432, label="Cs-CbCbCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo=ThermoData( @@ -14713,10 +14713,10 @@ index=433, label="Cs-CdsCdsCdsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} 5 H u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H", @@ -14730,7 +14730,7 @@ index=434, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} @@ -14750,10 +14750,10 @@ index=435, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 H u0 {1,S} 6 C u0 {4,D} 7 O2d u0 {2,D} @@ -14770,12 +14770,12 @@ index=436, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 H u0 {1,S} -6 Cd u0 {4,D} +6 Cdb u0 {4,D} 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, @@ -14790,10 +14790,10 @@ index=437, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 H u0 {1,S} 6 Cdd u0 {4,D} 7 O2d u0 {2,D} @@ -14810,8 +14810,8 @@ index=438, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -14831,8 +14831,8 @@ index=439, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -14852,10 +14852,10 @@ index=440, label="Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 H u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} @@ -14884,13 +14884,13 @@ index=441, label="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 H u0 {1,S} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} 8 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)CsCsH", @@ -14904,13 +14904,13 @@ index=442, label="Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)H", @@ -14924,13 +14924,13 @@ index=443, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 O2d u0 {3,D} 9 O2d u0 {5,D} """, @@ -14945,13 +14945,13 @@ index=444, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 O2d u0 {3,D} 9 C u0 {5,D} """, @@ -14966,10 +14966,10 @@ index=445, label="Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 H u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} @@ -14986,9 +14986,9 @@ index=446, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -15008,9 +15008,9 @@ index=447, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -15030,9 +15030,9 @@ index=448, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -15052,10 +15052,10 @@ index=449, label="Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 H u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} @@ -15072,14 +15072,14 @@ index=450, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 H u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -15102,13 +15102,13 @@ index=451, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 H u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} 8 Cdd u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H", @@ -15122,14 +15122,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 S2d u0 {5,D} """, thermo=None, @@ -15143,14 +15143,14 @@ index=453, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 C u0 {5,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H", @@ -15164,12 +15164,12 @@ index=454, label="Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, @@ -15184,14 +15184,14 @@ index=455, label="Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, @@ -15206,14 +15206,14 @@ index=456, label="Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 O2d u0 {5,D} 10 C u0 {6,D} """, @@ -15228,14 +15228,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 S2d u0 {5,D} 10 S2d u0 {6,D} """, @@ -15250,14 +15250,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 S2d u0 {5,D} 10 C u0 {6,D} """, @@ -15272,14 +15272,14 @@ index=457, label="Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 H u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -15294,10 +15294,10 @@ index=458, label="Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 H u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} @@ -15314,10 +15314,10 @@ index=459, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -15337,10 +15337,10 @@ index=460, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -15360,10 +15360,10 @@ index=461, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -15383,10 +15383,10 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -15406,10 +15406,10 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -15429,10 +15429,10 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -15452,10 +15452,10 @@ index=462, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -15475,14 +15475,14 @@ index=2009, label="Cs-CdCd(CCO)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 O2d u0 {5,D} """, thermo=ThermoData( @@ -15508,10 +15508,10 @@ index=463, label="Cs-CtCdsCdsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} 5 H u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CtH", @@ -15525,7 +15525,7 @@ index=464, label="Cs-(Cds-O2d)(Cds-O2d)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 Ct u0 {1,S} @@ -15544,9 +15544,9 @@ index=465, label="Cs-(Cds-O2d)(Cds-Cd)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} @@ -15563,12 +15563,12 @@ index=466, label="Cs-(Cds-O2d)(Cds-Cds)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H", @@ -15582,9 +15582,9 @@ index=467, label="Cs-(Cds-O2d)(Cds-Cdd)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} @@ -15601,8 +15601,8 @@ index=468, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} @@ -15621,8 +15621,8 @@ index=469, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} @@ -15641,9 +15641,9 @@ index=470, label="Cs-(Cds-Cd)(Cds-Cd)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} @@ -15660,13 +15660,13 @@ index=471, label="Cs-(Cds-Cds)(Cds-Cds)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -15689,13 +15689,13 @@ index=472, label="Cs-(Cds-Cdd)(Cds-Cds)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH", shortDesc="""""", @@ -15708,13 +15708,13 @@ index=473, label="Cs-(Cds-Cdd-O2d)(Cds-Cds)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 O2d u0 {4,D} """, thermo="Cs-CdCd(CCO)H", @@ -15728,13 +15728,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cds)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 S2d u0 {4,D} """, thermo=None, @@ -15748,13 +15748,13 @@ index=474, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CtH", @@ -15768,9 +15768,9 @@ index=475, label="Cs-(Cds-Cdd)(Cds-Cdd)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} @@ -15787,9 +15787,9 @@ index=476, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -15808,9 +15808,9 @@ index=477, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -15829,9 +15829,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -15850,9 +15850,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -15871,9 +15871,9 @@ index=478, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -15892,10 +15892,10 @@ index=479, label="Cs-CbCdsCdsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} 5 H u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CbH", @@ -15909,7 +15909,7 @@ index=480, label="Cs-(Cds-O2d)(Cds-O2d)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 Cb u0 {1,S} @@ -15928,9 +15928,9 @@ index=481, label="Cs-(Cds-O2d)(Cds-Cd)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} @@ -15947,12 +15947,12 @@ index=482, label="Cs-(Cds-O2d)(Cds-Cds)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)H", @@ -15966,9 +15966,9 @@ index=483, label="Cs-(Cds-O2d)(Cds-Cdd)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} @@ -15985,8 +15985,8 @@ index=484, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -16005,8 +16005,8 @@ index=485, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -16025,9 +16025,9 @@ index=486, label="Cs-(Cds-Cd)(Cds-Cd)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} @@ -16044,13 +16044,13 @@ index=487, label="Cs-(Cds-Cds)(Cds-Cds)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -16073,13 +16073,13 @@ index=488, label="Cs-(Cds-Cdd)(Cds-Cds)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH", shortDesc="""""", @@ -16092,13 +16092,13 @@ index=489, label="Cs-(Cds-Cdd-O2d)(Cds-Cds)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 O2d u0 {4,D} """, thermo="Cs-CdCd(CCO)H", @@ -16112,13 +16112,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cds)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 S2d u0 {4,D} """, thermo=None, @@ -16132,13 +16132,13 @@ index=490, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CbH", @@ -16152,9 +16152,9 @@ index=491, label="Cs-(Cds-Cdd)(Cds-Cdd)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} @@ -16171,9 +16171,9 @@ index=492, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -16192,9 +16192,9 @@ index=493, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -16213,9 +16213,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -16234,9 +16234,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -16255,9 +16255,9 @@ index=494, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -16276,10 +16276,10 @@ index=495, label="Cs-CtCtCdsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 [Cd,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} 5 H u0 {1,S} """, thermo="Cs-CtCt(Cds-Cds)H", @@ -16293,7 +16293,7 @@ index=496, label="Cs-CtCt(Cds-O2d)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -16311,8 +16311,8 @@ index=497, label="Cs-CtCt(Cds-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 H u0 {1,S} @@ -16329,12 +16329,12 @@ index=498, label="Cs-CtCt(Cds-Cds)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -16357,8 +16357,8 @@ index=499, label="Cs-CtCt(Cds-Cdd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 H u0 {1,S} @@ -16375,8 +16375,8 @@ index=500, label="Cs-CtCt(Cds-Cdd-O2d)H", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} @@ -16394,8 +16394,8 @@ index=-1, label="Cs-CtCt(Cds-Cdd-S2d)H", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} @@ -16413,8 +16413,8 @@ index=501, label="Cs-CtCt(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} @@ -16432,10 +16432,10 @@ index=502, label="Cs-CbCtCdsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 [Cd,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} 5 H u0 {1,S} """, thermo="Cs-CbCt(Cds-Cds)H", @@ -16449,7 +16449,7 @@ index=503, label="Cs-CbCt(Cds-O2d)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} @@ -16467,8 +16467,8 @@ index=504, label="Cs-CbCt(Cds-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 H u0 {1,S} @@ -16485,12 +16485,12 @@ index=505, label="Cs-CbCt(Cds-Cds)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CtH", shortDesc="""""", @@ -16503,8 +16503,8 @@ index=506, label="Cs-CbCt(Cds-Cdd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 H u0 {1,S} @@ -16521,8 +16521,8 @@ index=507, label="Cs-CbCt(Cds-Cdd-O2d)H", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} @@ -16540,8 +16540,8 @@ index=-1, label="Cs-CbCt(Cds-Cdd-S2d)H", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} @@ -16559,8 +16559,8 @@ index=508, label="Cs-CbCt(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} @@ -16578,10 +16578,10 @@ index=509, label="Cs-CbCbCdsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 [Cd,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} 5 H u0 {1,S} """, thermo="Cs-CbCb(Cds-Cds)H", @@ -16595,7 +16595,7 @@ index=510, label="Cs-CbCb(Cds-O2d)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -16613,8 +16613,8 @@ index=-1, label="Cs-CbCb(Cds-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 H u0 {1,S} @@ -16631,12 +16631,12 @@ index=511, label="Cs-CbCb(Cds-Cds)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)H", shortDesc="""""", @@ -16649,8 +16649,8 @@ index=512, label="Cs-CbCb(Cds-Cdd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 H u0 {1,S} @@ -16667,8 +16667,8 @@ index=513, label="Cs-CbCb(Cds-Cdd-O2d)H", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} @@ -16686,8 +16686,8 @@ index=-1, label="Cs-CbCb(Cds-Cdd-S2d)H", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} @@ -16705,8 +16705,8 @@ index=514, label="Cs-CbCb(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} @@ -16724,7 +16724,7 @@ index=515, label="Cs-CtCtCtH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -16751,7 +16751,7 @@ index=516, label="Cs-CbCtCtH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -16768,7 +16768,7 @@ index=517, label="Cs-CbCbCtH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Ct u0 {1,S} @@ -16785,7 +16785,7 @@ index=518, label="Cs-CbCbCbH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -16812,7 +16812,7 @@ index=-1, label="Cs-C=SC=SCbH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 Cb u0 {1,S} @@ -16831,10 +16831,10 @@ index=-1, label="Cs-C=S(Cds-Cd)(Cds-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 H u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} @@ -16851,13 +16851,13 @@ index=-1, label="Cs-C=S(Cds-Cdd)(Cds-Cds)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 H u0 {1,S} 6 Cdd u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 S2d u0 {2,D} """, thermo=None, @@ -16871,13 +16871,13 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 S2d u0 {3,D} 9 C u0 {5,D} """, @@ -16892,13 +16892,13 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 H u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 S2d u0 {3,D} 9 S2d u0 {5,D} """, @@ -16913,13 +16913,13 @@ index=-1, label="Cs-C=S(Cds-Cds)(Cds-Cds)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 H u0 {1,S} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} 8 S2d u0 {2,D} """, thermo=None, @@ -16933,10 +16933,10 @@ index=-1, label="Cs-C=S(Cds-Cdd)(Cds-Cdd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 H u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} @@ -16953,9 +16953,9 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -16975,9 +16975,9 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -16997,9 +16997,9 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -17019,9 +17019,9 @@ index=-1, label="Cs-C=S(Cds-Cd)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} @@ -17038,9 +17038,9 @@ index=-1, label="Cs-C=S(Cds-Cdd)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} @@ -17057,8 +17057,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} @@ -17077,8 +17077,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} @@ -17097,12 +17097,12 @@ index=-1, label="Cs-C=S(Cds-Cds)CtH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 S2d u0 {2,D} """, thermo=None, @@ -17116,7 +17116,7 @@ index=-1, label="Cs-C=SC=SCtH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 Ct u0 {1,S} @@ -17135,10 +17135,10 @@ index=-1, label="Cs-C=SCtCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 S2d u0 {2,D} """, @@ -17153,10 +17153,10 @@ index=-1, label="Cs-C=SC=SCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 S2d u0 {2,D} 7 S2d u0 {3,D} @@ -17172,9 +17172,9 @@ index=-1, label="Cs-C=S(Cds-Cd)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} @@ -17191,12 +17191,12 @@ index=-1, label="Cs-C=S(Cds-Cds)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 S2d u0 {2,D} """, thermo=None, @@ -17210,9 +17210,9 @@ index=-1, label="Cs-C=S(Cds-Cdd)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} @@ -17229,8 +17229,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -17249,8 +17249,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)CbH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -17269,10 +17269,10 @@ index=-1, label="Cs-C=S(Cds-Cd)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} 7 S2d u0 {2,D} @@ -17288,12 +17288,12 @@ index=-1, label="Cs-C=S(Cds-Cds)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 S2d u0 {2,D} """, thermo=None, @@ -17307,10 +17307,10 @@ index=-1, label="Cs-C=S(Cds-Cdd)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} 7 S2d u0 {2,D} @@ -17326,11 +17326,11 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} 7 S2d u0 {3,D} 8 C u0 {4,D} @@ -17346,11 +17346,11 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)CsH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} 7 S2d u0 {3,D} 8 S2d u0 {4,D} @@ -17366,7 +17366,7 @@ index=-1, label="Cs-CbCtC=SH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} @@ -17384,7 +17384,7 @@ index=-1, label="Cs-C=SC=SC=SH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} @@ -17404,10 +17404,10 @@ index=1178, label="Cs-C=SCsCsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 S2d u0 {2,D} """, @@ -17427,7 +17427,7 @@ index=-1, label="Cs-CtCtC=SH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -17445,7 +17445,7 @@ index=-1, label="Cs-CbCbC=SH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -17463,10 +17463,10 @@ index=-1, label="Cs-C=SC=S(Cds-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 H u0 {1,S} 6 C u0 {4,D} 7 S2d u0 {2,D} @@ -17483,12 +17483,12 @@ index=-1, label="Cs-C=SC=S(Cds-Cds)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 H u0 {1,S} -6 Cd u0 {4,D} +6 Cdb u0 {4,D} 7 S2d u0 {2,D} 8 S2d u0 {3,D} """, @@ -17503,10 +17503,10 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 H u0 {1,S} 6 Cdd u0 {4,D} 7 S2d u0 {2,D} @@ -17523,8 +17523,8 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd-S2d)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -17544,8 +17544,8 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd-Cd)H", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -17565,7 +17565,7 @@ index=519, label="Cs-CCCC", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -17582,11 +17582,11 @@ index=520, label="Cs-CsCsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -17609,11 +17609,11 @@ index=521, label="Cs-CdsCsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo="Cs-(Cds-Cds)CsCsCs", shortDesc="""""", @@ -17626,11 +17626,11 @@ index=522, label="Cs-(Cds-O2d)CsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 O2d u0 {2,D} """, thermo=ThermoData( @@ -17656,11 +17656,11 @@ index=523, label="Cs-(Cds-Cd)CsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 C u0 {2,D} """, thermo="Cs-(Cds-Cds)CsCsCs", @@ -17674,12 +17674,12 @@ index=524, label="Cs-(Cds-Cds)CsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {2,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -17702,11 +17702,11 @@ index=525, label="Cs-(Cds-Cdd)CsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {2,D} """, thermo="Cs-(Cds-Cdd-Cd)CsCsCs", @@ -17720,12 +17720,12 @@ index=526, label="Cs-(Cds-Cdd-O2d)CsCsCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} 7 O2d u0 {3,D} """, thermo=ThermoData( @@ -17751,12 +17751,12 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CsCsCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} 7 S2d u0 {3,D} """, thermo=None, @@ -17770,12 +17770,12 @@ index=527, label="Cs-(Cds-Cdd-Cd)CsCsCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} 7 C u0 {3,D} """, thermo="Cs-(Cds-Cds)CsCsCs", @@ -17789,11 +17789,11 @@ index=1866, label="Cs-(CdN3d)CsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} {7,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} {7,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 N3d u0 {2,D} 7 R u0 {2,S} """, @@ -17818,11 +17818,11 @@ index=528, label="Cs-CtCsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -17845,11 +17845,11 @@ index=1834, label="Cs-(CtN3t)CsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} {6,T} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 N3t u0 {2,T} """, thermo=ThermoData( @@ -17873,11 +17873,11 @@ index=529, label="Cs-CbCsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -17900,11 +17900,11 @@ index=530, label="Cs-CdsCdsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CsCs", shortDesc="""""", @@ -17917,11 +17917,11 @@ index=531, label="Cs-(Cds-O2d)(Cds-O2d)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, @@ -17948,11 +17948,11 @@ index=532, label="Cs-(Cds-O2d)(Cds-Cd)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 C u0 {3,D} 7 O2d u0 {2,D} """, @@ -17979,12 +17979,12 @@ index=533, label="Cs-(Cds-O2d)(Cds-Cds)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {3,D} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Cdb u0 {3,D} 7 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)CsCsCs", @@ -17998,11 +17998,11 @@ index=534, label="Cs-(Cds-O2d)(Cds-Cdd)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, @@ -18017,12 +18017,12 @@ index=535, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} -6 Cs u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, @@ -18037,12 +18037,12 @@ index=536, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} -6 Cs u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} 7 O2d u0 {3,D} 8 C u0 {4,D} """, @@ -18057,11 +18057,11 @@ index=537, label="Cs-(Cds-Cd)(Cds-Cd)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -18076,13 +18076,13 @@ index=538, label="Cs-(Cds-Cds)(Cds-Cds)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -18105,13 +18105,13 @@ index=539, label="Cs-(Cds-Cdd)(Cds-Cds)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs", shortDesc="""""", @@ -18124,13 +18124,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cds)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} -6 Cs u0 {1,S} -7 Cd u0 {3,D} +5 Css u0 {1,S} +6 Css u0 {1,S} +7 Cdb u0 {3,D} 8 S2d u0 {4,D} """, thermo=None, @@ -18144,13 +18144,13 @@ index=541, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} -6 Cs u0 {1,S} -7 Cd u0 {3,D} +5 Css u0 {1,S} +6 Css u0 {1,S} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CsCs", @@ -18164,11 +18164,11 @@ index=542, label="Cs-(Cds-Cdd)(Cds-Cdd)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, @@ -18183,13 +18183,13 @@ index=543, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} -7 Cs u0 {1,S} +6 Css u0 {1,S} +7 Css u0 {1,S} 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, @@ -18214,13 +18214,13 @@ index=544, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} -7 Cs u0 {1,S} +6 Css u0 {1,S} +7 Css u0 {1,S} 8 O2d u0 {4,D} 9 C u0 {5,D} """, @@ -18235,13 +18235,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} -7 Cs u0 {1,S} +6 Css u0 {1,S} +7 Css u0 {1,S} 8 S2d u0 {4,D} 9 S2d u0 {5,D} """, @@ -18256,13 +18256,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} -7 Cs u0 {1,S} +6 Css u0 {1,S} +7 Css u0 {1,S} 8 S2d u0 {4,D} 9 C u0 {5,D} """, @@ -18277,13 +18277,13 @@ index=545, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} -7 Cs u0 {1,S} +6 Css u0 {1,S} +7 Css u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} """, @@ -18298,13 +18298,13 @@ index=2007, label="Cs-CsCsCd(CCO)", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} -6 Cs u0 {1,S} -7 Cd u0 {3,D} +5 Css u0 {1,S} +6 Css u0 {1,S} +7 Cdb u0 {3,D} 8 O2d u0 {4,D} """, thermo=ThermoData( @@ -18330,11 +18330,11 @@ index=546, label="Cs-CtCdsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo="Cs-(Cds-Cds)CtCsCs", shortDesc="""""", @@ -18347,11 +18347,11 @@ index=547, label="Cs-(Cds-O2d)CtCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)CsCs", @@ -18365,11 +18365,11 @@ index=548, label="Cs-(Cds-Cd)CtCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 C u0 {2,D} """, thermo="Cs-(Cds-Cds)CtCsCs", @@ -18383,12 +18383,12 @@ index=549, label="Cs-(Cds-Cds)CtCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {2,D} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -18411,11 +18411,11 @@ index=550, label="Cs-(Cds-Cdd)CtCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {2,D} """, thermo="Cs-(Cds-Cdd-Cd)CtCsCs", @@ -18429,12 +18429,12 @@ index=551, label="Cs-(Cds-Cdd-O2d)CtCsCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} 7 O2d u0 {3,D} """, thermo="Cs-CsCsCd(CCO)", @@ -18448,12 +18448,12 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CtCsCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} 7 S2d u0 {3,D} """, thermo=None, @@ -18467,12 +18467,12 @@ index=552, label="Cs-(Cds-Cdd-Cd)CtCsCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} 7 C u0 {3,D} """, thermo="Cs-(Cds-Cds)CtCsCs", @@ -18486,11 +18486,11 @@ index=553, label="Cs-CbCdsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo="Cs-(Cds-Cds)CbCsCs", shortDesc="""""", @@ -18503,11 +18503,11 @@ index=554, label="Cs-(Cds-O2d)CbCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)CsCs", @@ -18521,11 +18521,11 @@ index=555, label="Cs-(Cds-Cd)CbCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 C u0 {2,D} """, thermo="Cs-(Cds-Cds)CbCsCs", @@ -18539,12 +18539,12 @@ index=556, label="Cs-(Cds-Cds)CbCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {2,D} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -18567,11 +18567,11 @@ index=557, label="Cs-(Cds-Cdd)CbCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {2,D} """, thermo="Cs-(Cds-Cdd-Cd)CbCsCs", @@ -18585,12 +18585,12 @@ index=558, label="Cs-(Cds-Cdd-O2d)CbCsCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} 7 O2d u0 {3,D} """, thermo="Cs-CsCsCd(CCO)", @@ -18604,12 +18604,12 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CbCsCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} 7 S2d u0 {3,D} """, thermo=None, @@ -18623,12 +18623,12 @@ index=559, label="Cs-(Cds-Cdd-Cd)CbCsCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} 7 C u0 {3,D} """, thermo="Cs-(Cds-Cds)CbCsCs", @@ -18642,11 +18642,11 @@ index=560, label="Cs-CtCtCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -18669,11 +18669,11 @@ index=1835, label="Cs-(CtN3t)(CtN3t)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} {6,T} 3 Ct u0 {1,S} {7,T} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 N3t u0 {2,T} 7 N3t u0 {3,T} """, @@ -18693,11 +18693,11 @@ index=561, label="Cs-CbCtCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -18720,11 +18720,11 @@ index=562, label="Cs-CbCbCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -18747,11 +18747,11 @@ index=563, label="Cs-CdsCdsCdsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} -5 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} +5 Css u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs", shortDesc="""""", @@ -18764,11 +18764,11 @@ index=564, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2d u0 {2,D} 7 O2d u0 {3,D} 8 O2d u0 {4,D} @@ -18784,11 +18784,11 @@ index=565, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} -5 Cs u0 {1,S} +4 Cdb u0 {1,S} {6,D} +5 Css u0 {1,S} 6 C u0 {4,D} 7 O2d u0 {2,D} 8 O2d u0 {3,D} @@ -18816,12 +18816,12 @@ index=566, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} -5 Cs u0 {1,S} -6 Cd u0 {4,D} +4 Cdb u0 {1,S} {6,D} +5 Css u0 {1,S} +6 Cdb u0 {4,D} 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, @@ -18836,11 +18836,11 @@ index=567, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} -5 Cs u0 {1,S} +4 Cdb u0 {1,S} {6,D} +5 Css u0 {1,S} 6 Cdd u0 {4,D} 7 O2d u0 {2,D} 8 O2d u0 {3,D} @@ -18856,12 +18856,12 @@ index=568, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 O2d u0 {3,D} 8 O2d u0 {4,D} 9 O2d u0 {5,D} @@ -18877,12 +18877,12 @@ index=569, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 O2d u0 {3,D} 8 O2d u0 {4,D} 9 C u0 {5,D} @@ -18898,11 +18898,11 @@ index=570, label="Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Css u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} 8 O2d u0 {2,D} @@ -18918,13 +18918,13 @@ index=571, label="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cs u0 {1,S} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Css u0 {1,S} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} 8 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)CsCsCs", @@ -18938,13 +18938,13 @@ index=572, label="Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Css u0 {1,S} 6 Cdd u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cs", @@ -18958,13 +18958,13 @@ index=573, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} -6 Cs u0 {1,S} -7 Cd u0 {4,D} +6 Css u0 {1,S} +7 Cdb u0 {4,D} 8 O2d u0 {3,D} 9 O2d u0 {5,D} """, @@ -18979,13 +18979,13 @@ index=574, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} -6 Cs u0 {1,S} -7 Cd u0 {4,D} +6 Css u0 {1,S} +7 Cdb u0 {4,D} 8 O2d u0 {3,D} 9 C u0 {5,D} """, @@ -19000,11 +19000,11 @@ index=575, label="Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Css u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} 8 O2d u0 {2,D} @@ -19020,13 +19020,13 @@ index=576, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 O2d u0 {4,D} 9 O2d u0 {5,D} 10 O2d u0 {6,D} @@ -19042,13 +19042,13 @@ index=577, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 O2d u0 {4,D} 9 O2d u0 {5,D} 10 C u0 {6,D} @@ -19064,13 +19064,13 @@ index=578, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 O2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} @@ -19086,11 +19086,11 @@ index=579, label="Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Css u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} 8 C u0 {4,D} @@ -19106,14 +19106,14 @@ index=580, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Css u0 {1,S} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -19136,13 +19136,13 @@ index=581, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Css u0 {1,S} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} 8 Cdd u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs", @@ -19156,14 +19156,14 @@ index=582, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Cs u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +6 Css u0 {1,S} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 O2d u0 {5,D} """, thermo="Cs-(Cds-Cdd-O2d)CsCsCs", @@ -19177,14 +19177,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Cs u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +6 Css u0 {1,S} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 S2d u0 {5,D} """, thermo=None, @@ -19198,14 +19198,14 @@ index=583, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Cs u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +6 Css u0 {1,S} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 C u0 {5,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs", @@ -19219,12 +19219,12 @@ index=584, label="Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {1,S} -6 Cd u0 {2,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Css u0 {1,S} +6 Cdb u0 {2,D} 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, @@ -19239,14 +19239,14 @@ index=585, label="Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Cs u0 {1,S} -8 Cd u0 {4,D} +7 Css u0 {1,S} +8 Cdb u0 {4,D} 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, @@ -19261,14 +19261,14 @@ index=586, label="Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Cs u0 {1,S} -8 Cd u0 {4,D} +7 Css u0 {1,S} +8 Cdb u0 {4,D} 9 O2d u0 {5,D} 10 C u0 {6,D} """, @@ -19283,14 +19283,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Cs u0 {1,S} -8 Cd u0 {4,D} +7 Css u0 {1,S} +8 Cdb u0 {4,D} 9 S2d u0 {5,D} 10 S2d u0 {6,D} """, @@ -19305,14 +19305,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Cs u0 {1,S} -8 Cd u0 {4,D} +7 Css u0 {1,S} +8 Cdb u0 {4,D} 9 S2d u0 {5,D} 10 C u0 {6,D} """, @@ -19327,14 +19327,14 @@ index=587, label="Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Cs u0 {1,S} -8 Cd u0 {4,D} +7 Css u0 {1,S} +8 Cdb u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -19349,11 +19349,11 @@ index=588, label="Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Css u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} @@ -19369,14 +19369,14 @@ index=589, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Cs u0 {1,S} +8 Css u0 {1,S} 9 O2d u0 {5,D} 10 O2d u0 {6,D} 11 O2d u0 {7,D} @@ -19392,14 +19392,14 @@ index=590, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Cs u0 {1,S} +8 Css u0 {1,S} 9 O2d u0 {5,D} 10 O2d u0 {6,D} 11 C u0 {7,D} @@ -19415,14 +19415,14 @@ index=591, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Cs u0 {1,S} +8 Css u0 {1,S} 9 O2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} @@ -19438,14 +19438,14 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Cs u0 {1,S} +8 Css u0 {1,S} 9 S2d u0 {5,D} 10 S2d u0 {6,D} 11 S2d u0 {7,D} @@ -19461,14 +19461,14 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Cs u0 {1,S} +8 Css u0 {1,S} 9 S2d u0 {5,D} 10 S2d u0 {6,D} 11 C u0 {7,D} @@ -19484,14 +19484,14 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Cs u0 {1,S} +8 Css u0 {1,S} 9 S2d u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} @@ -19507,14 +19507,14 @@ index=592, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} -8 Cs u0 {1,S} +8 Css u0 {1,S} 9 C u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} @@ -19530,11 +19530,11 @@ index=593, label="Cs-CtCdsCdsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} -5 Cs u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} +5 Css u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CtCs", shortDesc="""""", @@ -19547,11 +19547,11 @@ index=594, label="Cs-(Cds-O2d)(Cds-O2d)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, @@ -19566,11 +19566,11 @@ index=595, label="Cs-(Cds-O2d)(Cds-Cd)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {3,D} 7 O2d u0 {2,D} """, @@ -19585,12 +19585,12 @@ index=596, label="Cs-(Cds-O2d)(Cds-Cds)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {3,D} +5 Css u0 {1,S} +6 Cdb u0 {3,D} 7 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs", @@ -19604,11 +19604,11 @@ index=597, label="Cs-(Cds-O2d)(Cds-Cdd)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, @@ -19623,12 +19623,12 @@ index=598, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, @@ -19643,12 +19643,12 @@ index=599, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 O2d u0 {3,D} 8 C u0 {4,D} """, @@ -19663,11 +19663,11 @@ index=600, label="Cs-(Cds-Cd)(Cds-Cd)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -19682,13 +19682,13 @@ index=601, label="Cs-(Cds-Cds)(Cds-Cds)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +5 Css u0 {1,S} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs", shortDesc="""""", @@ -19701,13 +19701,13 @@ index=602, label="Cs-(Cds-Cdd)(Cds-Cds)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs", shortDesc="""""", @@ -19720,13 +19720,13 @@ index=603, label="Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Cs u0 {1,S} -7 Cd u0 {3,D} +6 Css u0 {1,S} +7 Cdb u0 {3,D} 8 O2d u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs", @@ -19740,13 +19740,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cds)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Cs u0 {1,S} -7 Cd u0 {3,D} +6 Css u0 {1,S} +7 Cdb u0 {3,D} 8 S2d u0 {4,D} """, thermo=None, @@ -19760,13 +19760,13 @@ index=604, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Cs u0 {1,S} -7 Cd u0 {3,D} +6 Css u0 {1,S} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CtCs", @@ -19780,11 +19780,11 @@ index=605, label="Cs-(Cds-Cdd)(Cds-Cdd)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, @@ -19799,13 +19799,13 @@ index=606, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, @@ -19820,13 +19820,13 @@ index=607, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 O2d u0 {4,D} 9 C u0 {5,D} """, @@ -19841,13 +19841,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 S2d u0 {4,D} 9 S2d u0 {5,D} """, @@ -19862,13 +19862,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 S2d u0 {4,D} 9 C u0 {5,D} """, @@ -19883,13 +19883,13 @@ index=608, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} """, @@ -19904,11 +19904,11 @@ index=609, label="Cs-CbCdsCdsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} -5 Cs u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} +5 Css u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CbCs", shortDesc="""""", @@ -19921,11 +19921,11 @@ index=610, label="Cs-(Cds-O2d)(Cds-O2d)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2d u0 {2,D} 7 O2d u0 {3,D} """, @@ -19940,11 +19940,11 @@ index=611, label="Cs-(Cds-O2d)(Cds-Cd)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {3,D} 7 O2d u0 {2,D} """, @@ -19959,12 +19959,12 @@ index=612, label="Cs-(Cds-O2d)(Cds-Cds)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {3,D} +5 Css u0 {1,S} +6 Cdb u0 {3,D} 7 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs", @@ -19978,11 +19978,11 @@ index=613, label="Cs-(Cds-O2d)(Cds-Cdd)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {3,D} 7 O2d u0 {2,D} """, @@ -19997,12 +19997,12 @@ index=614, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 O2d u0 {3,D} 8 O2d u0 {4,D} """, @@ -20017,12 +20017,12 @@ index=615, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 O2d u0 {3,D} 8 C u0 {4,D} """, @@ -20037,11 +20037,11 @@ index=616, label="Cs-(Cds-Cd)(Cds-Cd)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} """, @@ -20056,13 +20056,13 @@ index=617, label="Cs-(Cds-Cds)(Cds-Cds)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +5 Css u0 {1,S} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cs", shortDesc="""""", @@ -20075,13 +20075,13 @@ index=618, label="Cs-(Cds-Cdd)(Cds-Cds)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs", shortDesc="""""", @@ -20094,13 +20094,13 @@ index=619, label="Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Cs u0 {1,S} -7 Cd u0 {3,D} +6 Css u0 {1,S} +7 Cdb u0 {3,D} 8 O2d u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs", @@ -20114,13 +20114,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Cs u0 {1,S} -7 Cd u0 {3,D} +6 Css u0 {1,S} +7 Cdb u0 {3,D} 8 S2d u0 {4,D} """, thermo=None, @@ -20134,13 +20134,13 @@ index=620, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Cs u0 {1,S} -7 Cd u0 {3,D} +6 Css u0 {1,S} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CbCs", @@ -20154,11 +20154,11 @@ index=621, label="Cs-(Cds-Cdd)(Cds-Cdd)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} """, @@ -20173,13 +20173,13 @@ index=622, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 O2d u0 {4,D} 9 O2d u0 {5,D} """, @@ -20194,13 +20194,13 @@ index=623, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 O2d u0 {4,D} 9 C u0 {5,D} """, @@ -20215,13 +20215,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 S2d u0 {4,D} 9 S2d u0 {5,D} """, @@ -20236,13 +20236,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 S2d u0 {4,D} 9 C u0 {5,D} """, @@ -20257,13 +20257,13 @@ index=624, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} """, @@ -20278,11 +20278,11 @@ index=625, label="Cs-CtCtCdsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 [Cd,CO] u0 {1,S} -5 Cs u0 {1,S} +4 [Cdb,CO] u0 {1,S} +5 Css u0 {1,S} """, thermo="Cs-(Cds-Cds)CtCtCs", shortDesc="""""", @@ -20295,11 +20295,11 @@ index=626, label="Cs-(Cds-O2d)CtCtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs", @@ -20313,11 +20313,11 @@ index=627, label="Cs-(Cds-Cd)CtCtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {2,D} """, thermo="Cs-(Cds-Cds)CtCtCs", @@ -20331,12 +20331,12 @@ index=628, label="Cs-(Cds-Cds)CtCtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {2,D} +5 Css u0 {1,S} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -20359,11 +20359,11 @@ index=629, label="Cs-(Cds-Cdd)CtCtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {2,D} """, thermo="Cs-(Cds-Cdd-Cd)CtCtCs", @@ -20377,12 +20377,12 @@ index=630, label="Cs-(Cds-Cdd-O2d)CtCtCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 O2d u0 {3,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs", @@ -20396,12 +20396,12 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CtCtCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 S2d u0 {3,D} """, thermo=None, @@ -20415,12 +20415,12 @@ index=631, label="Cs-(Cds-Cdd-Cd)CtCtCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 C u0 {3,D} """, thermo="Cs-(Cds-Cds)CtCtCs", @@ -20434,11 +20434,11 @@ index=632, label="Cs-CbCtCdsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 [Cd,CO] u0 {1,S} -5 Cs u0 {1,S} +4 [Cdb,CO] u0 {1,S} +5 Css u0 {1,S} """, thermo="Cs-(Cds-Cds)CbCtCs", shortDesc="""""", @@ -20451,11 +20451,11 @@ index=633, label="Cs-(Cds-O2d)CbCtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)CtCs", @@ -20469,11 +20469,11 @@ index=634, label="Cs-(Cds-Cd)CbCtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {2,D} """, thermo="Cs-(Cds-Cds)CbCtCs", @@ -20487,12 +20487,12 @@ index=635, label="Cs-(Cds-Cds)CbCtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {2,D} +5 Css u0 {1,S} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -20515,11 +20515,11 @@ index=636, label="Cs-(Cds-Cdd)CbCtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {2,D} """, thermo="Cs-(Cds-Cdd-Cd)CbCtCs", @@ -20533,12 +20533,12 @@ index=637, label="Cs-(Cds-Cdd-O2d)CbCtCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 O2d u0 {3,D} """, thermo="Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCs", @@ -20552,12 +20552,12 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CbCtCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 S2d u0 {3,D} """, thermo=None, @@ -20571,12 +20571,12 @@ index=638, label="Cs-(Cds-Cdd-Cd)CbCtCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 C u0 {3,D} """, thermo=ThermoData( @@ -20600,11 +20600,11 @@ index=639, label="Cs-CbCbCdsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 [Cd,CO] u0 {1,S} -5 Cs u0 {1,S} +4 [Cdb,CO] u0 {1,S} +5 Css u0 {1,S} """, thermo="Cs-(Cds-Cds)CbCbCs", shortDesc="""""", @@ -20617,11 +20617,11 @@ index=640, label="Cs-(Cds-O2d)CbCbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cs", @@ -20635,11 +20635,11 @@ index=641, label="Cs-(Cds-Cd)CbCbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {2,D} """, thermo="Cs-(Cds-Cds)CbCbCs", @@ -20653,12 +20653,12 @@ index=642, label="Cs-(Cds-Cds)CbCbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {2,D} +5 Css u0 {1,S} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -20681,11 +20681,11 @@ index=643, label="Cs-(Cds-Cdd)CbCbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {2,D} """, thermo="Cs-(Cds-Cdd-Cd)CbCbCs", @@ -20699,12 +20699,12 @@ index=644, label="Cs-(Cds-Cdd-O2d)CbCbCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 O2d u0 {3,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cs", @@ -20718,12 +20718,12 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CbCbCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 S2d u0 {3,D} """, thermo=None, @@ -20737,12 +20737,12 @@ index=645, label="Cs-(Cds-Cdd-Cd)CbCbCs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 C u0 {3,D} """, thermo="Cs-(Cds-Cds)CbCbCs", @@ -20756,11 +20756,11 @@ index=646, label="Cs-CtCtCtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -20783,11 +20783,11 @@ index=647, label="Cs-CbCtCtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -20810,11 +20810,11 @@ index=648, label="Cs-CbCbCtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -20837,11 +20837,11 @@ index=649, label="Cs-CbCbCbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -20864,11 +20864,11 @@ index=650, label="Cs-CdsCdsCdsCds", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} -5 [Cd,CO] u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} +5 [Cdb,CO] u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)", shortDesc="""""", @@ -20881,7 +20881,7 @@ index=651, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-O2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} @@ -20902,11 +20902,11 @@ index=652, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} 4 CO u0 {1,S} {9,D} -5 Cd u0 {1,S} {6,D} +5 Cdb u0 {1,S} {6,D} 6 C u0 {5,D} 7 O2d u0 {2,D} 8 O2d u0 {3,D} @@ -20923,12 +20923,12 @@ index=653, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cds)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} 4 CO u0 {1,S} {9,D} -5 Cd u0 {1,S} {6,D} -6 Cd u0 {5,D} +5 Cdb u0 {1,S} {6,D} +6 Cdb u0 {5,D} 7 O2d u0 {2,D} 8 O2d u0 {3,D} 9 O2d u0 {4,D} @@ -20944,11 +20944,11 @@ index=654, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} 4 CO u0 {1,S} {9,D} -5 Cd u0 {1,S} {6,D} +5 Cdb u0 {1,S} {6,D} 6 Cdd u0 {5,D} 7 O2d u0 {2,D} 8 O2d u0 {3,D} @@ -20965,8 +20965,8 @@ index=655, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 CO u0 {1,S} {9,D} @@ -20987,8 +20987,8 @@ index=656, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 CO u0 {1,S} {9,D} @@ -21009,11 +21009,11 @@ index=657, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)(Cds-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} 3 CO u0 {1,S} {9,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {6,D} +5 Cdb u0 {1,S} {7,D} 6 C u0 {4,D} 7 C u0 {5,D} 8 O2d u0 {2,D} @@ -21042,13 +21042,13 @@ index=658, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)(Cds-Cds)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} 3 CO u0 {1,S} {9,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {1,S} {7,D} -6 Cd u0 {4,D} -7 Cd u0 {5,D} +4 Cdb u0 {1,S} {6,D} +5 Cdb u0 {1,S} {7,D} +6 Cdb u0 {4,D} +7 Cdb u0 {5,D} 8 O2d u0 {2,D} 9 O2d u0 {3,D} """, @@ -21063,13 +21063,13 @@ index=659, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)(Cds-Cds)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} 3 CO u0 {1,S} {9,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {6,D} +5 Cdb u0 {1,S} {7,D} 6 Cdd u0 {4,D} -7 Cd u0 {5,D} +7 Cdb u0 {5,D} 8 O2d u0 {2,D} 9 O2d u0 {3,D} """, @@ -21084,13 +21084,13 @@ index=660, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 CO u0 {1,S} {8,D} 4 CO u0 {1,S} {9,D} -5 Cd u0 {1,S} {7,D} +5 Cdb u0 {1,S} {7,D} 6 Cdd u0 {2,D} {10,D} -7 Cd u0 {5,D} +7 Cdb u0 {5,D} 8 O2d u0 {3,D} 9 O2d u0 {4,D} 10 O2d u0 {6,D} @@ -21106,13 +21106,13 @@ index=661, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 CO u0 {1,S} {8,D} 4 CO u0 {1,S} {9,D} -5 Cd u0 {1,S} {7,D} +5 Cdb u0 {1,S} {7,D} 6 Cdd u0 {2,D} {10,D} -7 Cd u0 {5,D} +7 Cdb u0 {5,D} 8 O2d u0 {3,D} 9 O2d u0 {4,D} 10 C u0 {6,D} @@ -21128,11 +21128,11 @@ index=662, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)(Cds-Cdd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} 3 CO u0 {1,S} {9,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {6,D} +5 Cdb u0 {1,S} {7,D} 6 Cdd u0 {4,D} 7 Cdd u0 {5,D} 8 O2d u0 {2,D} @@ -21149,9 +21149,9 @@ index=663, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 CO u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} @@ -21172,9 +21172,9 @@ index=664, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 CO u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} @@ -21195,9 +21195,9 @@ index=665, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 CO u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} @@ -21218,11 +21218,11 @@ index=666, label="Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)(Cds-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {9,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Cdb u0 {1,S} {8,D} 6 C u0 {3,D} 7 C u0 {4,D} 8 C u0 {5,D} @@ -21239,14 +21239,14 @@ index=667, label="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {9,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} -6 Cd u0 {3,D} -7 Cd u0 {4,D} -8 Cd u0 {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Cdb u0 {1,S} {8,D} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} +8 Cdb u0 {5,D} 9 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)CsCsCs", @@ -21260,13 +21260,13 @@ index=668, label="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {9,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Cdb u0 {1,S} {8,D} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} 8 Cdd u0 {5,D} 9 O2d u0 {2,D} """, @@ -21281,14 +21281,14 @@ index=669, label="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 CO u0 {1,S} {9,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} +4 Cdb u0 {1,S} {7,D} +5 Cdb u0 {1,S} {8,D} 6 Cdd u0 {2,D} {10,D} -7 Cd u0 {4,D} -8 Cd u0 {5,D} +7 Cdb u0 {4,D} +8 Cdb u0 {5,D} 9 O2d u0 {3,D} 10 O2d u0 {6,D} """, @@ -21303,14 +21303,14 @@ index=670, label="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 CO u0 {1,S} {9,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} +4 Cdb u0 {1,S} {7,D} +5 Cdb u0 {1,S} {8,D} 6 Cdd u0 {2,D} {10,D} -7 Cd u0 {4,D} -8 Cd u0 {5,D} +7 Cdb u0 {4,D} +8 Cdb u0 {5,D} 9 O2d u0 {3,D} 10 C u0 {6,D} """, @@ -21325,12 +21325,12 @@ index=671, label="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {9,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} -6 Cd u0 {3,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Cdb u0 {1,S} {8,D} +6 Cdb u0 {3,D} 7 Cdd u0 {4,D} 8 Cdd u0 {5,D} 9 O2d u0 {2,D} @@ -21346,14 +21346,14 @@ index=672, label="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 CO u0 {1,S} {9,D} -5 Cd u0 {1,S} {8,D} +5 Cdb u0 {1,S} {8,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Cd u0 {5,D} +8 Cdb u0 {5,D} 9 O2d u0 {4,D} 10 O2d u0 {6,D} 11 O2d u0 {7,D} @@ -21369,14 +21369,14 @@ index=673, label="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 CO u0 {1,S} {9,D} -5 Cd u0 {1,S} {8,D} +5 Cdb u0 {1,S} {8,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Cd u0 {5,D} +8 Cdb u0 {5,D} 9 O2d u0 {4,D} 10 O2d u0 {6,D} 11 C u0 {7,D} @@ -21392,14 +21392,14 @@ index=674, label="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 CO u0 {1,S} {9,D} -5 Cd u0 {1,S} {8,D} +5 Cdb u0 {1,S} {8,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Cd u0 {5,D} +8 Cdb u0 {5,D} 9 O2d u0 {4,D} 10 C u0 {6,D} 11 C u0 {7,D} @@ -21415,11 +21415,11 @@ index=675, label="Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {9,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Cdb u0 {1,S} {8,D} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} 8 Cdd u0 {5,D} @@ -21436,10 +21436,10 @@ index=676, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 CO u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} @@ -21460,10 +21460,10 @@ index=677, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 CO u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} @@ -21484,10 +21484,10 @@ index=678, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 CO u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} @@ -21508,10 +21508,10 @@ index=679, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 CO u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} @@ -21532,11 +21532,11 @@ index=680, label="Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)(Cds-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 C u0 {2,D} 7 C u0 {3,D} 8 C u0 {4,D} @@ -21553,15 +21553,15 @@ index=681, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} -6 Cd u0 {2,D} -7 Cd u0 {3,D} -8 Cd u0 {4,D} -9 Cd u0 {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} +9 Cdb u0 {5,D} """, thermo="Cs-CsCsCsCs", shortDesc="""""", @@ -21574,14 +21574,14 @@ index=682, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} -6 Cd u0 {2,D} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 Cdd u0 {5,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", @@ -21595,15 +21595,15 @@ index=683, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} -7 Cd u0 {3,D} -8 Cd u0 {4,D} -9 Cd u0 {5,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} +9 Cdb u0 {5,D} 10 O2d u0 {6,D} """, thermo="Cs-(Cds-Cdd-O2d)CsCsCs", @@ -21617,15 +21617,15 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} -7 Cd u0 {3,D} -8 Cd u0 {4,D} -9 Cd u0 {5,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} +9 Cdb u0 {5,D} 10 S2d u0 {6,D} """, thermo=None, @@ -21639,15 +21639,15 @@ index=684, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} -7 Cd u0 {3,D} -8 Cd u0 {4,D} -9 Cd u0 {5,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} +9 Cdb u0 {5,D} 10 C u0 {6,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)", @@ -21661,13 +21661,13 @@ index=685, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} 8 Cdd u0 {4,D} 9 Cdd u0 {5,D} """, @@ -21682,15 +21682,15 @@ index=686, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Cd u0 {4,D} -9 Cd u0 {5,D} +8 Cdb u0 {4,D} +9 Cdb u0 {5,D} 10 O2d u0 {6,D} 11 O2d u0 {7,D} """, @@ -21705,15 +21705,15 @@ index=687, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Cd u0 {4,D} -9 Cd u0 {5,D} +8 Cdb u0 {4,D} +9 Cdb u0 {5,D} 10 O2d u0 {6,D} 11 C u0 {7,D} """, @@ -21728,15 +21728,15 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Cd u0 {4,D} -9 Cd u0 {5,D} +8 Cdb u0 {4,D} +9 Cdb u0 {5,D} 10 S2d u0 {6,D} 11 S2d u0 {7,D} """, @@ -21751,15 +21751,15 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Cd u0 {4,D} -9 Cd u0 {5,D} +8 Cdb u0 {4,D} +9 Cdb u0 {5,D} 10 S2d u0 {6,D} 11 C u0 {7,D} """, @@ -21774,15 +21774,15 @@ index=688, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Cd u0 {4,D} -9 Cd u0 {5,D} +8 Cdb u0 {4,D} +9 Cdb u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} """, @@ -21797,12 +21797,12 @@ index=689, label="Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} -6 Cd u0 {2,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} +6 Cdb u0 {2,D} 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} 9 Cdd u0 {5,D} @@ -21818,15 +21818,15 @@ index=690, label="Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Cd u0 {5,D} +9 Cdb u0 {5,D} 10 O2d u0 {6,D} 11 O2d u0 {7,D} 12 O2d u0 {8,D} @@ -21842,15 +21842,15 @@ index=691, label="Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Cd u0 {5,D} +9 Cdb u0 {5,D} 10 O2d u0 {6,D} 11 O2d u0 {7,D} 12 C u0 {8,D} @@ -21866,15 +21866,15 @@ index=692, label="Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Cd u0 {5,D} +9 Cdb u0 {5,D} 10 O2d u0 {6,D} 11 C u0 {7,D} 12 C u0 {8,D} @@ -21890,15 +21890,15 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Cd u0 {5,D} +9 Cdb u0 {5,D} 10 S2d u0 {6,D} 11 S2d u0 {7,D} 12 S2d u0 {8,D} @@ -21914,15 +21914,15 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Cd u0 {5,D} +9 Cdb u0 {5,D} 10 S2d u0 {6,D} 11 S2d u0 {7,D} 12 C u0 {8,D} @@ -21938,15 +21938,15 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Cd u0 {5,D} +9 Cdb u0 {5,D} 10 S2d u0 {6,D} 11 C u0 {7,D} 12 C u0 {8,D} @@ -21962,15 +21962,15 @@ index=693, label="Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} -9 Cd u0 {5,D} +9 Cdb u0 {5,D} 10 C u0 {6,D} 11 C u0 {7,D} 12 C u0 {8,D} @@ -21986,11 +21986,11 @@ index=694, label="Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} @@ -22007,11 +22007,11 @@ index=695, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} @@ -22032,11 +22032,11 @@ index=696, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} @@ -22057,11 +22057,11 @@ index=697, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} @@ -22082,11 +22082,11 @@ index=698, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} @@ -22107,11 +22107,11 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} @@ -22132,11 +22132,11 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} @@ -22157,11 +22157,11 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} @@ -22182,11 +22182,11 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} @@ -22207,11 +22207,11 @@ index=699, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} -5 Cd u0 {1,S} {9,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} +5 Cdb u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} 8 Cdd u0 {4,D} {12,D} @@ -22232,11 +22232,11 @@ index=700, label="Cs-CtCdsCdsCds", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} -5 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} +5 [Cdb,CO] u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct", shortDesc="""""", @@ -22249,7 +22249,7 @@ index=701, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} @@ -22269,10 +22269,10 @@ index=702, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 Ct u0 {1,S} 6 C u0 {4,D} 7 O2d u0 {2,D} @@ -22289,12 +22289,12 @@ index=703, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 Ct u0 {1,S} -6 Cd u0 {4,D} +6 Cdb u0 {4,D} 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, @@ -22309,10 +22309,10 @@ index=704, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 Ct u0 {1,S} 6 Cdd u0 {4,D} 7 O2d u0 {2,D} @@ -22329,8 +22329,8 @@ index=705, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -22350,8 +22350,8 @@ index=706, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -22371,10 +22371,10 @@ index=707, label="Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Ct u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} @@ -22391,13 +22391,13 @@ index=708, label="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Ct u0 {1,S} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} 8 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)", @@ -22411,13 +22411,13 @@ index=709, label="Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Ct", @@ -22431,13 +22431,13 @@ index=710, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 O2d u0 {3,D} 9 O2d u0 {5,D} """, @@ -22452,13 +22452,13 @@ index=711, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 O2d u0 {3,D} 9 C u0 {5,D} """, @@ -22473,10 +22473,10 @@ index=712, label="Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} @@ -22493,9 +22493,9 @@ index=713, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -22515,9 +22515,9 @@ index=714, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -22537,9 +22537,9 @@ index=715, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -22559,10 +22559,10 @@ index=716, label="Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Ct u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} @@ -22579,14 +22579,14 @@ index=717, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Ct u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)", shortDesc="""""", @@ -22599,13 +22599,13 @@ index=718, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Ct u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} 8 Cdd u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct", @@ -22619,14 +22619,14 @@ index=719, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 O2d u0 {5,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)", @@ -22640,14 +22640,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 S2d u0 {5,D} """, thermo=None, @@ -22661,14 +22661,14 @@ index=720, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 C u0 {5,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct", @@ -22682,12 +22682,12 @@ index=721, label="Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Ct u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, @@ -22702,14 +22702,14 @@ index=722, label="Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, @@ -22724,14 +22724,14 @@ index=723, label="Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 O2d u0 {5,D} 10 C u0 {6,D} """, @@ -22746,14 +22746,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 S2d u0 {5,D} 10 S2d u0 {6,D} """, @@ -22768,14 +22768,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 S2d u0 {5,D} 10 C u0 {6,D} """, @@ -22790,14 +22790,14 @@ index=724, label="Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Ct u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -22812,10 +22812,10 @@ index=725, label="Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Ct u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} @@ -22832,10 +22832,10 @@ index=726, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -22855,10 +22855,10 @@ index=727, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -22878,10 +22878,10 @@ index=728, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -22901,10 +22901,10 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -22924,10 +22924,10 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -22947,10 +22947,10 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -22970,10 +22970,10 @@ index=729, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -22993,11 +22993,11 @@ index=730, label="Cs-CbCdsCdsCds", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} -5 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} +5 [Cdb,CO] u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb", shortDesc="""""", @@ -23010,7 +23010,7 @@ index=731, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} @@ -23030,10 +23030,10 @@ index=732, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 Cb u0 {1,S} 6 C u0 {4,D} 7 O2d u0 {2,D} @@ -23050,12 +23050,12 @@ index=733, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 Cb u0 {1,S} -6 Cd u0 {4,D} +6 Cdb u0 {4,D} 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, @@ -23070,10 +23070,10 @@ index=734, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 Cb u0 {1,S} 6 Cdd u0 {4,D} 7 O2d u0 {2,D} @@ -23090,8 +23090,8 @@ index=735, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -23111,8 +23111,8 @@ index=736, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -23132,10 +23132,10 @@ index=737, label="Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cb u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} @@ -23152,13 +23152,13 @@ index=738, label="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cb u0 {1,S} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} 8 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)", @@ -23172,13 +23172,13 @@ index=739, label="Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cb", @@ -23192,13 +23192,13 @@ index=740, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 O2d u0 {3,D} 9 O2d u0 {5,D} """, @@ -23213,13 +23213,13 @@ index=741, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 O2d u0 {3,D} 9 C u0 {5,D} """, @@ -23234,10 +23234,10 @@ index=742, label="Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} @@ -23254,9 +23254,9 @@ index=743, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -23276,9 +23276,9 @@ index=744, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -23298,9 +23298,9 @@ index=745, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -23320,10 +23320,10 @@ index=746, label="Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cb u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} @@ -23340,14 +23340,14 @@ index=747, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cb u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)", shortDesc="""""", @@ -23360,13 +23360,13 @@ index=748, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cb u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} 8 Cdd u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb", @@ -23380,14 +23380,14 @@ index=749, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 O2d u0 {5,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)", @@ -23401,14 +23401,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 S2d u0 {5,D} """, thermo=None, @@ -23422,14 +23422,14 @@ index=750, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 C u0 {5,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Cb", @@ -23443,12 +23443,12 @@ index=751, label="Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cb u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, @@ -23463,14 +23463,14 @@ index=752, label="Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, @@ -23485,14 +23485,14 @@ index=753, label="Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 O2d u0 {5,D} 10 C u0 {6,D} """, @@ -23507,14 +23507,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 S2d u0 {5,D} 10 S2d u0 {6,D} """, @@ -23529,14 +23529,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 S2d u0 {5,D} 10 C u0 {6,D} """, @@ -23551,14 +23551,14 @@ index=754, label="Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cb u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -23573,10 +23573,10 @@ index=755, label="Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cb u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} @@ -23593,10 +23593,10 @@ index=756, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -23616,10 +23616,10 @@ index=757, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -23639,10 +23639,10 @@ index=758, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -23662,10 +23662,10 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -23685,10 +23685,10 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -23708,10 +23708,10 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -23731,10 +23731,10 @@ index=759, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -23754,11 +23754,11 @@ index=760, label="Cs-CtCtCdsCds", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 [Cd,CO] u0 {1,S} -5 [Cd,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} +5 [Cdb,CO] u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CtCt", shortDesc="""""", @@ -23771,7 +23771,7 @@ index=761, label="Cs-(Cds-O2d)(Cds-O2d)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 Ct u0 {1,S} @@ -23790,9 +23790,9 @@ index=762, label="Cs-(Cds-O2d)(Cds-Cd)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 C u0 {3,D} @@ -23809,12 +23809,12 @@ index=763, label="Cs-(Cds-O2d)(Cds-Cds)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)", @@ -23828,9 +23828,9 @@ index=764, label="Cs-(Cds-O2d)(Cds-Cdd)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} @@ -23847,8 +23847,8 @@ index=765, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} @@ -23867,8 +23867,8 @@ index=766, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} @@ -23887,9 +23887,9 @@ index=767, label="Cs-(Cds-Cd)(Cds-Cd)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 C u0 {2,D} @@ -23906,13 +23906,13 @@ index=768, label="Cs-(Cds-Cds)(Cds-Cds)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -23935,13 +23935,13 @@ index=769, label="Cs-(Cds-Cdd)(Cds-Cds)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt", shortDesc="""""", @@ -23954,13 +23954,13 @@ index=770, label="Cs-(Cds-Cdd-O2d)(Cds-Cds)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 Ct u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 O2d u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)", @@ -23974,13 +23974,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cds)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 Ct u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 S2d u0 {4,D} """, thermo=None, @@ -23994,13 +23994,13 @@ index=771, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 Ct u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CtCt", @@ -24014,9 +24014,9 @@ index=772, label="Cs-(Cds-Cdd)(Cds-Cdd)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {2,D} @@ -24033,9 +24033,9 @@ index=773, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -24054,9 +24054,9 @@ index=774, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -24075,9 +24075,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -24096,9 +24096,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -24117,9 +24117,9 @@ index=775, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -24138,11 +24138,11 @@ index=776, label="Cs-CbCtCdsCds", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 [Cd,CO] u0 {1,S} -5 [Cd,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} +5 [Cdb,CO] u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CbCt", shortDesc="""""", @@ -24155,7 +24155,7 @@ index=777, label="Cs-(Cds-O2d)(Cds-O2d)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 Cb u0 {1,S} @@ -24174,9 +24174,9 @@ index=778, label="Cs-(Cds-O2d)(Cds-Cd)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 C u0 {3,D} @@ -24193,12 +24193,12 @@ index=779, label="Cs-(Cds-O2d)(Cds-Cds)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)Ct", @@ -24212,9 +24212,9 @@ index=780, label="Cs-(Cds-O2d)(Cds-Cdd)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} @@ -24231,8 +24231,8 @@ index=781, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -24251,8 +24251,8 @@ index=782, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -24271,9 +24271,9 @@ index=783, label="Cs-(Cds-Cd)(Cds-Cd)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 C u0 {2,D} @@ -24290,13 +24290,13 @@ index=784, label="Cs-(Cds-Cds)(Cds-Cds)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -24319,13 +24319,13 @@ index=785, label="Cs-(Cds-Cdd)(Cds-Cds)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt", shortDesc="""""", @@ -24338,13 +24338,13 @@ index=786, label="Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Ct u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 O2d u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)Ct", @@ -24358,13 +24358,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Ct u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 S2d u0 {4,D} """, thermo=None, @@ -24378,13 +24378,13 @@ index=787, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Ct u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CbCt", @@ -24398,9 +24398,9 @@ index=788, label="Cs-(Cds-Cdd)(Cds-Cdd)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {2,D} @@ -24417,9 +24417,9 @@ index=789, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -24438,9 +24438,9 @@ index=790, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -24459,9 +24459,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -24480,9 +24480,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -24501,9 +24501,9 @@ index=791, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -24522,11 +24522,11 @@ index=792, label="Cs-CbCbCdsCds", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 [Cd,CO] u0 {1,S} -5 [Cd,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} +5 [Cdb,CO] u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CbCb", shortDesc="""""", @@ -24539,7 +24539,7 @@ index=793, label="Cs-(Cds-O2d)(Cds-O2d)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 Cb u0 {1,S} @@ -24558,9 +24558,9 @@ index=794, label="Cs-(Cds-O2d)(Cds-Cd)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 C u0 {3,D} @@ -24577,12 +24577,12 @@ index=795, label="Cs-(Cds-O2d)(Cds-Cds)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)(Cds-Cds)", @@ -24596,9 +24596,9 @@ index=796, label="Cs-(Cds-O2d)(Cds-Cdd)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} @@ -24615,8 +24615,8 @@ index=797, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -24635,8 +24635,8 @@ index=798, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -24655,9 +24655,9 @@ index=799, label="Cs-(Cds-Cd)(Cds-Cd)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 C u0 {2,D} @@ -24674,13 +24674,13 @@ index=800, label="Cs-(Cds-Cds)(Cds-Cds)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -24703,13 +24703,13 @@ index=801, label="Cs-(Cds-Cdd)(Cds-Cds)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb", shortDesc="""""", @@ -24722,13 +24722,13 @@ index=802, label="Cs-(Cds-Cdd-O2d)(Cds-Cds)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Cb u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 O2d u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)", @@ -24742,13 +24742,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cds)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Cb u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 S2d u0 {4,D} """, thermo=None, @@ -24762,13 +24762,13 @@ index=803, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 Cb u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CbCb", @@ -24782,9 +24782,9 @@ index=804, label="Cs-(Cds-Cdd)(Cds-Cdd)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cdd u0 {2,D} @@ -24801,9 +24801,9 @@ index=805, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -24822,9 +24822,9 @@ index=806, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -24843,9 +24843,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -24864,9 +24864,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -24885,9 +24885,9 @@ index=807, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -24906,11 +24906,11 @@ index=808, label="Cs-CtCtCtCds", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 [Cd,CO] u0 {1,S} +5 [Cdb,CO] u0 {1,S} """, thermo="Cs-(Cds-Cds)CtCtCt", shortDesc="""""", @@ -24923,7 +24923,7 @@ index=809, label="Cs-(Cds-O2d)CtCtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -24941,8 +24941,8 @@ index=-1, label="Cs-(Cds-Cd)CtCtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} @@ -24959,12 +24959,12 @@ index=810, label="Cs-(Cds-Cds)CtCtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)", shortDesc="""""", @@ -24977,8 +24977,8 @@ index=811, label="Cs-(Cds-Cdd)CtCtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} @@ -24995,8 +24995,8 @@ index=812, label="Cs-(Cds-Cdd-O2d)CtCtCt", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} @@ -25014,8 +25014,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CtCtCt", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} @@ -25033,8 +25033,8 @@ index=813, label="Cs-(Cds-Cdd-Cd)CtCtCt", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} @@ -25052,11 +25052,11 @@ index=814, label="Cs-CbCtCtCds", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 [Cd,CO] u0 {1,S} +5 [Cdb,CO] u0 {1,S} """, thermo="Cs-(Cds-Cds)CbCtCt", shortDesc="""""", @@ -25069,7 +25069,7 @@ index=815, label="Cs-(Cds-O2d)CbCtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} @@ -25087,8 +25087,8 @@ index=816, label="Cs-(Cds-Cd)CbCtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} @@ -25105,12 +25105,12 @@ index=817, label="Cs-(Cds-Cds)CbCtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CtCt", shortDesc="""""", @@ -25123,8 +25123,8 @@ index=818, label="Cs-(Cds-Cdd)CbCtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 Ct u0 {1,S} @@ -25141,8 +25141,8 @@ index=819, label="Cs-(Cds-Cdd-O2d)CbCtCt", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} @@ -25160,8 +25160,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CbCtCt", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} @@ -25179,8 +25179,8 @@ index=820, label="Cs-(Cds-Cdd-Cd)CbCtCt", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} @@ -25198,11 +25198,11 @@ index=821, label="Cs-CbCbCtCds", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 [Cd,CO] u0 {1,S} +5 [Cdb,CO] u0 {1,S} """, thermo="Cs-(Cds-Cds)CbCbCt", shortDesc="""""", @@ -25215,7 +25215,7 @@ index=822, label="Cs-(Cds-O2d)CbCbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -25233,8 +25233,8 @@ index=823, label="Cs-(Cds-Cd)CbCbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Ct u0 {1,S} @@ -25251,12 +25251,12 @@ index=824, label="Cs-(Cds-Cds)CbCbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)Ct", shortDesc="""""", @@ -25269,8 +25269,8 @@ index=825, label="Cs-(Cds-Cdd)CbCbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Ct u0 {1,S} @@ -25287,8 +25287,8 @@ index=826, label="Cs-(Cds-Cdd-O2d)CbCbCt", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} @@ -25306,8 +25306,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CbCbCt", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} @@ -25325,8 +25325,8 @@ index=827, label="Cs-(Cds-Cdd-Cd)CbCbCt", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} @@ -25344,11 +25344,11 @@ index=828, label="Cs-CbCbCbCds", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 [Cd,CO] u0 {1,S} +5 [Cdb,CO] u0 {1,S} """, thermo="Cs-(Cds-Cds)CbCbCb", shortDesc="""""", @@ -25361,7 +25361,7 @@ index=829, label="Cs-(Cds-O2d)CbCbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -25379,8 +25379,8 @@ index=830, label="Cs-(Cds-Cd)CbCbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Cb u0 {1,S} @@ -25397,12 +25397,12 @@ index=831, label="Cs-(Cds-Cds)CbCbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)(Cds-Cds)", shortDesc="""""", @@ -25415,8 +25415,8 @@ index=832, label="Cs-(Cds-Cdd)CbCbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 Cb u0 {1,S} @@ -25433,8 +25433,8 @@ index=833, label="Cs-(Cds-Cdd-O2d)CbCbCb", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} @@ -25452,8 +25452,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CbCbCb", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} @@ -25471,8 +25471,8 @@ index=834, label="Cs-(Cds-Cdd-Cd)CbCbCb", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} @@ -25490,7 +25490,7 @@ index=835, label="Cs-CtCtCtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -25507,7 +25507,7 @@ index=836, label="Cs-CbCtCtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -25524,7 +25524,7 @@ index=837, label="Cs-CbCbCtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Ct u0 {1,S} @@ -25541,7 +25541,7 @@ index=838, label="Cs-CbCbCbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -25558,7 +25558,7 @@ index=839, label="Cs-CbCbCbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -25575,7 +25575,7 @@ index=-1, label="Cs-C=SCbCtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} @@ -25593,11 +25593,11 @@ index=-1, label="Cs-C=S(Cds-Cd)(Cds-Cd)(Cds-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {9,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Cdb u0 {1,S} {8,D} 6 C u0 {3,D} 7 C u0 {4,D} 8 C u0 {5,D} @@ -25614,13 +25614,13 @@ index=-1, label="Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {9,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Cdb u0 {1,S} {8,D} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} 8 Cdd u0 {5,D} 9 S2d u0 {2,D} """, @@ -25635,14 +25635,14 @@ index=-1, label="Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 CS u0 {1,S} {9,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} +4 Cdb u0 {1,S} {7,D} +5 Cdb u0 {1,S} {8,D} 6 Cdd u0 {2,D} {10,D} -7 Cd u0 {4,D} -8 Cd u0 {5,D} +7 Cdb u0 {4,D} +8 Cdb u0 {5,D} 9 S2d u0 {3,D} 10 C u0 {6,D} """, @@ -25657,14 +25657,14 @@ index=-1, label="Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 CS u0 {1,S} {9,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} +4 Cdb u0 {1,S} {7,D} +5 Cdb u0 {1,S} {8,D} 6 Cdd u0 {2,D} {10,D} -7 Cd u0 {4,D} -8 Cd u0 {5,D} +7 Cdb u0 {4,D} +8 Cdb u0 {5,D} 9 S2d u0 {3,D} 10 S2d u0 {6,D} """, @@ -25679,11 +25679,11 @@ index=-1, label="Cs-C=S(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {9,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Cdb u0 {1,S} {8,D} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} 8 Cdd u0 {5,D} @@ -25700,10 +25700,10 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} @@ -25724,10 +25724,10 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} @@ -25748,10 +25748,10 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} @@ -25772,10 +25772,10 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} @@ -25796,14 +25796,14 @@ index=-1, label="Cs-C=S(Cds-Cds)(Cds-Cds)(Cds-Cds)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {9,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} -6 Cd u0 {3,D} -7 Cd u0 {4,D} -8 Cd u0 {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Cdb u0 {1,S} {8,D} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} +8 Cdb u0 {5,D} 9 S2d u0 {2,D} """, thermo=None, @@ -25817,12 +25817,12 @@ index=-1, label="Cs-C=S(Cds-Cds)(Cds-Cdd)(Cds-Cdd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {9,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cd u0 {1,S} {8,D} -6 Cd u0 {3,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Cdb u0 {1,S} {8,D} +6 Cdb u0 {3,D} 7 Cdd u0 {4,D} 8 Cdd u0 {5,D} 9 S2d u0 {2,D} @@ -25838,14 +25838,14 @@ index=-1, label="Cs-C=S(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 CS u0 {1,S} {9,D} -5 Cd u0 {1,S} {8,D} +5 Cdb u0 {1,S} {8,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Cd u0 {5,D} +8 Cdb u0 {5,D} 9 S2d u0 {4,D} 10 S2d u0 {6,D} 11 S2d u0 {7,D} @@ -25861,14 +25861,14 @@ index=-1, label="Cs-C=S(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 CS u0 {1,S} {9,D} -5 Cd u0 {1,S} {8,D} +5 Cdb u0 {1,S} {8,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Cd u0 {5,D} +8 Cdb u0 {5,D} 9 S2d u0 {4,D} 10 S2d u0 {6,D} 11 C u0 {7,D} @@ -25884,14 +25884,14 @@ index=-1, label="Cs-C=S(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 CS u0 {1,S} {9,D} -5 Cd u0 {1,S} {8,D} +5 Cdb u0 {1,S} {8,D} 6 Cdd u0 {2,D} {10,D} 7 Cdd u0 {3,D} {11,D} -8 Cd u0 {5,D} +8 Cdb u0 {5,D} 9 S2d u0 {4,D} 10 C u0 {6,D} 11 C u0 {7,D} @@ -25907,9 +25907,9 @@ index=-1, label="Cs-C=S(Cds-Cd)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 C u0 {3,D} @@ -25926,12 +25926,12 @@ index=-1, label="Cs-C=S(Cds-Cds)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 S2d u0 {2,D} """, thermo=None, @@ -25945,9 +25945,9 @@ index=-1, label="Cs-C=S(Cds-Cdd)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} @@ -25964,8 +25964,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} @@ -25984,8 +25984,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)CtCt", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} @@ -26004,11 +26004,11 @@ index=-1, label="Cs-C=S(Cds-Cd)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {3,D} 7 S2d u0 {2,D} """, @@ -26023,12 +26023,12 @@ index=-1, label="Cs-C=S(Cds-Cds)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {3,D} +5 Css u0 {1,S} +6 Cdb u0 {3,D} 7 S2d u0 {2,D} """, thermo=None, @@ -26042,11 +26042,11 @@ index=-1, label="Cs-C=S(Cds-Cdd)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {3,D} 7 S2d u0 {2,D} """, @@ -26061,12 +26061,12 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 S2d u0 {3,D} 8 S2d u0 {4,D} """, @@ -26081,12 +26081,12 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)CtCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 S2d u0 {3,D} 8 C u0 {4,D} """, @@ -26101,7 +26101,7 @@ index=-1, label="Cs-C=SCbCbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -26119,11 +26119,11 @@ index=-1, label="Cs-C=SCbCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 S2d u0 {2,D} """, thermo=None, @@ -26137,11 +26137,11 @@ index=-1, label="Cs-C=SCbCbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2d u0 {2,D} """, thermo=None, @@ -26155,7 +26155,7 @@ index=-1, label="Cs-C=SCtCtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -26173,11 +26173,11 @@ index=-1, label="Cs-C=S(Cds-Cd)(Cds-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Css u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} 8 S2d u0 {2,D} @@ -26193,11 +26193,11 @@ index=-1, label="Cs-C=S(Cds-Cdd)(Cds-Cdd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Css u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} 8 S2d u0 {2,D} @@ -26213,13 +26213,13 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 S2d u0 {4,D} 9 S2d u0 {5,D} 10 C u0 {6,D} @@ -26235,13 +26235,13 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 S2d u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} @@ -26257,13 +26257,13 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} -7 Cs u0 {1,S} +7 Css u0 {1,S} 8 S2d u0 {4,D} 9 S2d u0 {5,D} 10 S2d u0 {6,D} @@ -26279,13 +26279,13 @@ index=-1, label="Cs-C=S(Cds-Cds)(Cds-Cds)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cs u0 {1,S} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Css u0 {1,S} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} 8 S2d u0 {2,D} """, thermo=None, @@ -26299,13 +26299,13 @@ index=-1, label="Cs-C=S(Cds-Cdd)(Cds-Cds)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} -5 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} +5 Css u0 {1,S} 6 Cdd u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 S2d u0 {2,D} """, thermo=None, @@ -26319,13 +26319,13 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} -6 Cs u0 {1,S} -7 Cd u0 {4,D} +6 Css u0 {1,S} +7 Cdb u0 {4,D} 8 S2d u0 {3,D} 9 S2d u0 {5,D} """, @@ -26340,13 +26340,13 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} -6 Cs u0 {1,S} -7 Cd u0 {4,D} +6 Css u0 {1,S} +7 Cdb u0 {4,D} 8 S2d u0 {3,D} 9 C u0 {5,D} """, @@ -26361,7 +26361,7 @@ index=-1, label="Cs-C=SC=SCtCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 Ct u0 {1,S} @@ -26380,11 +26380,11 @@ index=1179, label="Cs-C=SCsCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 S2d u0 {2,D} """, thermo=ThermoData( @@ -26403,11 +26403,11 @@ index=-1, label="Cs-C=SCtCtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2d u0 {2,D} """, thermo=None, @@ -26421,7 +26421,7 @@ index=-1, label="Cs-C=SC=SC=SCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} @@ -26441,11 +26441,11 @@ index=-1, label="Cs-C=SC=SC=SCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2d u0 {2,D} 7 S2d u0 {3,D} 8 S2d u0 {4,D} @@ -26461,7 +26461,7 @@ index=-1, label="Cs-C=SC=SC=SC=S", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} @@ -26482,11 +26482,11 @@ index=-1, label="Cs-C=SCtCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 S2d u0 {2,D} """, thermo=None, @@ -26500,7 +26500,7 @@ index=-1, label="Cs-C=SC=SC=SCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} @@ -26520,11 +26520,11 @@ index=-1, label="Cs-C=SC=SC=S(Cds-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} 4 CS u0 {1,S} {9,D} -5 Cd u0 {1,S} {6,D} +5 Cdb u0 {1,S} {6,D} 6 C u0 {5,D} 7 S2d u0 {2,D} 8 S2d u0 {3,D} @@ -26541,11 +26541,11 @@ index=-1, label="Cs-C=SC=SC=S(Cds-Cdd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} 4 CS u0 {1,S} {9,D} -5 Cd u0 {1,S} {6,D} +5 Cdb u0 {1,S} {6,D} 6 Cdd u0 {5,D} 7 S2d u0 {2,D} 8 S2d u0 {3,D} @@ -26562,8 +26562,8 @@ index=-1, label="Cs-C=SC=SC=S(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 CS u0 {1,S} {9,D} @@ -26584,8 +26584,8 @@ index=-1, label="Cs-C=SC=SC=S(Cds-Cdd-S2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 CS u0 {1,S} {9,D} @@ -26606,12 +26606,12 @@ index=-1, label="Cs-C=SC=SC=S(Cds-Cds)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} 4 CS u0 {1,S} {9,D} -5 Cd u0 {1,S} {6,D} -6 Cd u0 {5,D} +5 Cdb u0 {1,S} {6,D} +6 Cdb u0 {5,D} 7 S2d u0 {2,D} 8 S2d u0 {3,D} 9 S2d u0 {4,D} @@ -26627,10 +26627,10 @@ index=-1, label="Cs-C=S(Cds-Cd)(Cds-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Ct u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} @@ -26647,10 +26647,10 @@ index=-1, label="Cs-C=S(Cds-Cdd)(Cds-Cdd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} @@ -26667,9 +26667,9 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -26689,9 +26689,9 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -26711,9 +26711,9 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -26733,13 +26733,13 @@ index=-1, label="Cs-C=S(Cds-Cds)(Cds-Cds)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Ct u0 {1,S} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} 8 S2d u0 {2,D} """, thermo=None, @@ -26753,13 +26753,13 @@ index=-1, label="Cs-C=S(Cds-Cdd)(Cds-Cds)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 S2d u0 {2,D} """, thermo=None, @@ -26773,13 +26773,13 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 S2d u0 {3,D} 9 C u0 {5,D} """, @@ -26794,13 +26794,13 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Ct u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 S2d u0 {3,D} 9 S2d u0 {5,D} """, @@ -26815,11 +26815,11 @@ index=-1, label="Cs-C=SC=SCtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2d u0 {2,D} 7 S2d u0 {3,D} """, @@ -26834,7 +26834,7 @@ index=-1, label="Cs-C=SC=SCbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 Cb u0 {1,S} @@ -26853,11 +26853,11 @@ index=-1, label="Cs-C=S(Cds-Cd)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 C u0 {3,D} 7 S2d u0 {2,D} """, @@ -26872,12 +26872,12 @@ index=-1, label="Cs-C=S(Cds-Cds)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {3,D} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} +5 Css u0 {1,S} +6 Cdb u0 {3,D} 7 S2d u0 {2,D} """, thermo=None, @@ -26891,11 +26891,11 @@ index=-1, label="Cs-C=S(Cds-Cdd)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {3,D} 7 S2d u0 {2,D} """, @@ -26910,12 +26910,12 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} -6 Cs u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} 7 S2d u0 {3,D} 8 C u0 {4,D} """, @@ -26930,12 +26930,12 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)CsCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} -6 Cs u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} 7 S2d u0 {3,D} 8 S2d u0 {4,D} """, @@ -26950,7 +26950,7 @@ index=-1, label="Cs-C=SC=SCbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 Cb u0 {1,S} @@ -26969,9 +26969,9 @@ index=-1, label="Cs-C=S(Cds-Cd)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 C u0 {3,D} @@ -26988,12 +26988,12 @@ index=-1, label="Cs-C=S(Cds-Cds)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 S2d u0 {2,D} """, thermo=None, @@ -27007,9 +27007,9 @@ index=-1, label="Cs-C=S(Cds-Cdd)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} 6 Cdd u0 {3,D} @@ -27026,8 +27026,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -27046,8 +27046,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)CbCt", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -27066,11 +27066,11 @@ index=-1, label="Cs-C=SC=SCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 S2d u0 {2,D} 7 S2d u0 {3,D} """, @@ -27085,9 +27085,9 @@ index=-1, label="Cs-C=S(Cds-Cd)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 C u0 {3,D} @@ -27104,12 +27104,12 @@ index=-1, label="Cs-C=S(Cds-Cds)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 S2d u0 {2,D} """, thermo=None, @@ -27123,9 +27123,9 @@ index=-1, label="Cs-C=S(Cds-Cdd)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} @@ -27142,8 +27142,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -27162,8 +27162,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)CbCb", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -27182,10 +27182,10 @@ index=-1, label="Cs-C=SC=S(Cds-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 Ct u0 {1,S} 6 C u0 {4,D} 7 S2d u0 {2,D} @@ -27202,12 +27202,12 @@ index=-1, label="Cs-C=SC=S(Cds-Cds)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 Ct u0 {1,S} -6 Cd u0 {4,D} +6 Cdb u0 {4,D} 7 S2d u0 {2,D} 8 S2d u0 {3,D} """, @@ -27222,10 +27222,10 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 Ct u0 {1,S} 6 Cdd u0 {4,D} 7 S2d u0 {2,D} @@ -27242,8 +27242,8 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd-Cd)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -27263,8 +27263,8 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd-S2d)Ct", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -27284,11 +27284,11 @@ index=-1, label="Cs-C=SC=S(Cds-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} -5 Cs u0 {1,S} +4 Cdb u0 {1,S} {6,D} +5 Css u0 {1,S} 6 C u0 {4,D} 7 S2d u0 {2,D} 8 S2d u0 {3,D} @@ -27304,12 +27304,12 @@ index=-1, label="Cs-C=SC=S(Cds-Cds)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} -5 Cs u0 {1,S} -6 Cd u0 {4,D} +4 Cdb u0 {1,S} {6,D} +5 Css u0 {1,S} +6 Cdb u0 {4,D} 7 S2d u0 {2,D} 8 S2d u0 {3,D} """, @@ -27324,11 +27324,11 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} -5 Cs u0 {1,S} +4 Cdb u0 {1,S} {6,D} +5 Css u0 {1,S} 6 Cdd u0 {4,D} 7 S2d u0 {2,D} 8 S2d u0 {3,D} @@ -27344,12 +27344,12 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd-S2d)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 S2d u0 {3,D} 8 S2d u0 {4,D} 9 S2d u0 {5,D} @@ -27365,12 +27365,12 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd-Cd)Cs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 S2d u0 {3,D} 8 S2d u0 {4,D} 9 C u0 {5,D} @@ -27386,11 +27386,11 @@ index=-1, label="Cs-C=SC=S(Cds-Cd)(Cds-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} 3 CS u0 {1,S} {9,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {6,D} +5 Cdb u0 {1,S} {7,D} 6 C u0 {4,D} 7 C u0 {5,D} 8 S2d u0 {2,D} @@ -27407,13 +27407,13 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd)(Cds-Cds)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} 3 CS u0 {1,S} {9,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {6,D} +5 Cdb u0 {1,S} {7,D} 6 Cdd u0 {4,D} -7 Cd u0 {5,D} +7 Cdb u0 {5,D} 8 S2d u0 {2,D} 9 S2d u0 {3,D} """, @@ -27428,13 +27428,13 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cds)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 CS u0 {1,S} {8,D} 4 CS u0 {1,S} {9,D} -5 Cd u0 {1,S} {7,D} +5 Cdb u0 {1,S} {7,D} 6 Cdd u0 {2,D} {10,D} -7 Cd u0 {5,D} +7 Cdb u0 {5,D} 8 S2d u0 {3,D} 9 S2d u0 {4,D} 10 S2d u0 {6,D} @@ -27450,13 +27450,13 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cds)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 CS u0 {1,S} {8,D} 4 CS u0 {1,S} {9,D} -5 Cd u0 {1,S} {7,D} +5 Cdb u0 {1,S} {7,D} 6 Cdd u0 {2,D} {10,D} -7 Cd u0 {5,D} +7 Cdb u0 {5,D} 8 S2d u0 {3,D} 9 S2d u0 {4,D} 10 C u0 {6,D} @@ -27472,11 +27472,11 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd)(Cds-Cdd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} 3 CS u0 {1,S} {9,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {6,D} +5 Cdb u0 {1,S} {7,D} 6 Cdd u0 {4,D} 7 Cdd u0 {5,D} 8 S2d u0 {2,D} @@ -27493,9 +27493,9 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} @@ -27516,9 +27516,9 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} @@ -27539,9 +27539,9 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 CS u0 {1,S} {9,D} 6 Cdd u0 {2,D} {10,D} @@ -27562,13 +27562,13 @@ index=-1, label="Cs-C=SC=S(Cds-Cds)(Cds-Cds)", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} 3 CS u0 {1,S} {9,D} -4 Cd u0 {1,S} {6,D} -5 Cd u0 {1,S} {7,D} -6 Cd u0 {4,D} -7 Cd u0 {5,D} +4 Cdb u0 {1,S} {6,D} +5 Cdb u0 {1,S} {7,D} +6 Cdb u0 {4,D} +7 Cdb u0 {5,D} 8 S2d u0 {2,D} 9 S2d u0 {3,D} """, @@ -27583,10 +27583,10 @@ index=-1, label="Cs-C=SC=S(Cds-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 Cb u0 {1,S} 6 C u0 {4,D} 7 S2d u0 {2,D} @@ -27603,10 +27603,10 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 Cb u0 {1,S} 6 Cdd u0 {4,D} 7 S2d u0 {2,D} @@ -27623,8 +27623,8 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd-S2d)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -27644,8 +27644,8 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -27665,12 +27665,12 @@ index=-1, label="Cs-C=SC=S(Cds-Cds)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 Cb u0 {1,S} -6 Cd u0 {4,D} +6 Cdb u0 {4,D} 7 S2d u0 {2,D} 8 S2d u0 {3,D} """, @@ -27685,11 +27685,11 @@ index=-1, label="Cs-C=SCbCtCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2d u0 {2,D} """, thermo=None, @@ -27703,11 +27703,11 @@ index=-1, label="Cs-C=S(Cds-Cd)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 C u0 {3,D} 7 S2d u0 {2,D} """, @@ -27722,12 +27722,12 @@ index=-1, label="Cs-C=S(Cds-Cds)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} -6 Cd u0 {3,D} +5 Css u0 {1,S} +6 Cdb u0 {3,D} 7 S2d u0 {2,D} """, thermo=None, @@ -27741,11 +27741,11 @@ index=-1, label="Cs-C=S(Cds-Cdd)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 Cdd u0 {3,D} 7 S2d u0 {2,D} """, @@ -27760,12 +27760,12 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 S2d u0 {3,D} 8 S2d u0 {4,D} """, @@ -27780,12 +27780,12 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)CbCs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 S2d u0 {3,D} 8 C u0 {4,D} """, @@ -27800,10 +27800,10 @@ index=-1, label="Cs-C=S(Cds-Cd)(Cds-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cb u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} @@ -27820,10 +27820,10 @@ index=-1, label="Cs-C=S(Cds-Cdd)(Cds-Cdd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} @@ -27840,9 +27840,9 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -27862,9 +27862,9 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -27884,9 +27884,9 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -27906,13 +27906,13 @@ index=-1, label="Cs-C=S(Cds-Cds)(Cds-Cds)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cb u0 {1,S} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} 8 S2d u0 {2,D} """, thermo=None, @@ -27926,13 +27926,13 @@ index=-1, label="Cs-C=S(Cds-Cdd)(Cds-Cds)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cb u0 {1,S} 6 Cdd u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 S2d u0 {2,D} """, thermo=None, @@ -27946,13 +27946,13 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 S2d u0 {3,D} 9 S2d u0 {5,D} """, @@ -27967,13 +27967,13 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)Cb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cb u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 S2d u0 {3,D} 9 C u0 {5,D} """, @@ -27988,7 +27988,7 @@ index=-1, label="Cs-C=SCbCbCb", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -28006,11 +28006,11 @@ index=-1, label="Cs-C=SC=SCbCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2d u0 {2,D} 7 S2d u0 {3,D} """, @@ -28025,7 +28025,7 @@ index=840, label="Cs-CCCOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -28042,10 +28042,10 @@ index=841, label="Cs-CsCsCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} """, thermo=ThermoData( @@ -28071,10 +28071,10 @@ index=842, label="Cs-CdsCsCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} """, thermo="Cs-(Cds-Cds)CsCsOs", @@ -28088,10 +28088,10 @@ index=843, label="Cs-(Cds-O2d)CsCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 O2d u0 {2,D} """, @@ -28118,10 +28118,10 @@ index=844, label="Cs-(Cds-Cd)CsCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 C u0 {2,D} """, @@ -28148,12 +28148,12 @@ index=845, label="Cs-(Cds-Cds)CsCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -28176,10 +28176,10 @@ index=846, label="Cs-(Cds-Cdd)CsCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, @@ -28194,11 +28194,11 @@ index=847, label="Cs-(Cds-Cdd-O2d)CsCsOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 O2s u0 {1,S} 7 O2d u0 {3,D} """, @@ -28223,11 +28223,11 @@ index=848, label="Cs-(Cds-Cdd-Cd)CsCsOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 O2s u0 {1,S} 7 C u0 {3,D} """, @@ -28242,11 +28242,11 @@ index=849, label="Cs-OsCtCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} 3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo="Cs-(Cds-Cds)CsCsOs", shortDesc="""""", @@ -28259,10 +28259,10 @@ index=850, label="Cs-CbCsCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} """, thermo=ThermoData( @@ -28286,10 +28286,10 @@ index=851, label="Cs-CdsCdsCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CsOs", @@ -28303,10 +28303,10 @@ index=852, label="Cs-(Cds-O2d)(Cds-O2d)CsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 O2d u0 {2,D} 7 O2d u0 {3,D} @@ -28322,10 +28322,10 @@ index=853, label="Cs-(Cds-O2d)(Cds-Cd)CsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 C u0 {3,D} 7 O2d u0 {2,D} @@ -28353,12 +28353,12 @@ index=854, label="Cs-(Cds-O2d)(Cds-Cds)CsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)CsCsOs", @@ -28372,10 +28372,10 @@ index=855, label="Cs-(Cds-O2d)(Cds-Cdd)CsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {3,D} 7 O2d u0 {2,D} @@ -28391,11 +28391,11 @@ index=856, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)CsOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2s u0 {1,S} 7 O2d u0 {3,D} 8 O2d u0 {4,D} @@ -28411,11 +28411,11 @@ index=857, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)CsOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2s u0 {1,S} 7 O2d u0 {3,D} 8 C u0 {4,D} @@ -28431,10 +28431,10 @@ index=858, label="Cs-(Cds-Cd)(Cds-Cd)CsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} @@ -28450,13 +28450,13 @@ index=859, label="Cs-(Cds-Cds)(Cds-Cds)CsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -28479,13 +28479,13 @@ index=860, label="Cs-(Cds-Cdd)(Cds-Cds)CsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs", shortDesc="""""", @@ -28498,13 +28498,13 @@ index=861, label="Cs-(Cds-Cdd-O2d)(Cds-Cds)CsOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 O2d u0 {4,D} """, thermo="Cs-(Cds-Cdd-O2d)CsCsOs", @@ -28518,13 +28518,13 @@ index=862, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)CsOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CsOs", @@ -28538,10 +28538,10 @@ index=863, label="Cs-(Cds-Cdd)(Cds-Cdd)CsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} @@ -28557,12 +28557,12 @@ index=864, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CsOs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 O2s u0 {1,S} 8 O2d u0 {4,D} 9 O2d u0 {5,D} @@ -28578,12 +28578,12 @@ index=865, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CsOs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 O2s u0 {1,S} 8 O2d u0 {4,D} 9 C u0 {5,D} @@ -28599,12 +28599,12 @@ index=866, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsOs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 O2s u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} @@ -28620,10 +28620,10 @@ index=867, label="Cs-CtCdsCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 Cs u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} """, thermo="Cs-(Cds-Cds)CtCsOs", @@ -28637,10 +28637,10 @@ index=868, label="Cs-(Cds-O2d)CtCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 O2d u0 {2,D} """, @@ -28655,10 +28655,10 @@ index=869, label="Cs-(Cds-Cd)CtCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 C u0 {2,D} """, @@ -28673,12 +28673,12 @@ index=870, label="Cs-(Cds-Cds)CtCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CsOs", shortDesc="""""", @@ -28691,10 +28691,10 @@ index=871, label="Cs-(Cds-Cdd)CtCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, @@ -28709,11 +28709,11 @@ index=872, label="Cs-(Cds-Cdd-O2d)CtCsOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2s u0 {1,S} 7 O2d u0 {3,D} """, @@ -28728,11 +28728,11 @@ index=873, label="Cs-(Cds-Cdd-Cd)CtCsOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2s u0 {1,S} 7 C u0 {3,D} """, @@ -28747,10 +28747,10 @@ index=874, label="Cs-CbCdsCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 Cs u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} """, thermo="Cs-(Cds-Cds)CbCsOs", @@ -28764,10 +28764,10 @@ index=875, label="Cs-(Cds-O2d)CbCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 O2d u0 {2,D} """, @@ -28782,10 +28782,10 @@ index=876, label="Cs-(Cds-Cd)CbCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 C u0 {2,D} """, @@ -28800,12 +28800,12 @@ index=877, label="Cs-(Cds-Cds)CbCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CsOs", shortDesc="""""", @@ -28818,10 +28818,10 @@ index=878, label="Cs-(Cds-Cdd)CbCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {2,D} """, @@ -28836,11 +28836,11 @@ index=879, label="Cs-(Cds-Cdd-O2d)CbCsOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2s u0 {1,S} 7 O2d u0 {3,D} """, @@ -28855,11 +28855,11 @@ index=880, label="Cs-(Cds-Cdd-Cd)CbCsOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 O2s u0 {1,S} 7 C u0 {3,D} """, @@ -28874,10 +28874,10 @@ index=881, label="Cs-CtCtCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CsOs", @@ -28891,10 +28891,10 @@ index=882, label="Cs-CbCtCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} """, thermo="Cs-(Cds-Cds)CtCsOs", @@ -28908,10 +28908,10 @@ index=883, label="Cs-CbCbCsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CsOs", @@ -28925,10 +28925,10 @@ index=884, label="Cs-CdsCdsCdsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} 5 O2s u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s", @@ -28942,7 +28942,7 @@ index=885, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-O2d)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} @@ -28962,10 +28962,10 @@ index=886, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 O2s u0 {1,S} 6 C u0 {4,D} 7 O2d u0 {2,D} @@ -28982,12 +28982,12 @@ index=887, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cds)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 O2s u0 {1,S} -6 Cd u0 {4,D} +6 Cdb u0 {4,D} 7 O2d u0 {2,D} 8 O2d u0 {3,D} """, @@ -29002,10 +29002,10 @@ index=888, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 O2s u0 {1,S} 6 Cdd u0 {4,D} 7 O2d u0 {2,D} @@ -29022,8 +29022,8 @@ index=889, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-O2d)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -29043,8 +29043,8 @@ index=890, label="Cs-(Cds-O2d)(Cds-O2d)(Cds-Cdd-Cd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {7,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -29064,10 +29064,10 @@ index=891, label="Cs-(Cds-O2d)(Cds-Cd)(Cds-Cd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 O2s u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} @@ -29096,13 +29096,13 @@ index=892, label="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 O2s u0 {1,S} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} 8 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)CsCsOs", @@ -29116,13 +29116,13 @@ index=893, label="Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cds)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 O2s u0 {1,S} 6 Cdd u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)O2s", @@ -29136,13 +29136,13 @@ index=894, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cds)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 O2s u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 O2d u0 {3,D} 9 O2d u0 {5,D} """, @@ -29157,13 +29157,13 @@ index=895, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cds)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 O2s u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 O2d u0 {3,D} 9 C u0 {5,D} """, @@ -29178,10 +29178,10 @@ index=896, label="Cs-(Cds-O2d)(Cds-Cdd)(Cds-Cdd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 O2s u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} @@ -29198,9 +29198,9 @@ index=897, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -29220,9 +29220,9 @@ index=898, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -29242,9 +29242,9 @@ index=899, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CO u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -29264,10 +29264,10 @@ index=900, label="Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 O2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} @@ -29284,14 +29284,14 @@ index=901, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 O2s u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} """, thermo="Cs-CsCsCsOs", shortDesc="""""", @@ -29304,13 +29304,13 @@ index=902, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 O2s u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} 8 Cdd u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)O2s", @@ -29324,14 +29324,14 @@ index=903, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 O2s u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 O2d u0 {5,D} """, thermo="Cs-(Cds-Cdd-O2d)CsCsOs", @@ -29345,14 +29345,14 @@ index=904, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 O2s u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 C u0 {5,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s", @@ -29366,12 +29366,12 @@ index=905, label="Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 O2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, @@ -29386,14 +29386,14 @@ index=906, label="Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 O2s u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 O2d u0 {5,D} 10 O2d u0 {6,D} """, @@ -29408,14 +29408,14 @@ index=907, label="Cs-(Cds-Cds)(Cds-Cdd-O2d)(Cds-Cdd-Cd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 O2s u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 O2d u0 {5,D} 10 C u0 {6,D} """, @@ -29430,14 +29430,14 @@ index=908, label="Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 O2s u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -29452,10 +29452,10 @@ index=909, label="Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 O2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} @@ -29472,10 +29472,10 @@ index=910, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-O2d)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -29495,10 +29495,10 @@ index=911, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)(Cds-Cdd-Cd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -29518,10 +29518,10 @@ index=912, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -29541,10 +29541,10 @@ index=913, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)O2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -29564,10 +29564,10 @@ index=914, label="Cs-CtCdsCdsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} 5 O2s u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CtOs", @@ -29581,7 +29581,7 @@ index=915, label="Cs-(Cds-O2d)(Cds-O2d)CtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 Ct u0 {1,S} @@ -29600,9 +29600,9 @@ index=916, label="Cs-(Cds-O2d)(Cds-Cd)CtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 O2s u0 {1,S} 6 C u0 {3,D} @@ -29619,12 +29619,12 @@ index=917, label="Cs-(Cds-O2d)(Cds-Cds)CtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s", @@ -29638,9 +29638,9 @@ index=918, label="Cs-(Cds-O2d)(Cds-Cdd)CtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {3,D} @@ -29657,8 +29657,8 @@ index=919, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)CtOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} @@ -29677,8 +29677,8 @@ index=920, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)CtOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} @@ -29697,9 +29697,9 @@ index=921, label="Cs-(Cds-Cd)(Cds-Cd)CtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 O2s u0 {1,S} 6 C u0 {2,D} @@ -29716,13 +29716,13 @@ index=922, label="Cs-(Cds-Cds)(Cds-Cds)CtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s", shortDesc="""""", @@ -29735,13 +29735,13 @@ index=923, label="Cs-(Cds-Cdd)(Cds-Cds)CtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs", shortDesc="""""", @@ -29754,13 +29754,13 @@ index=924, label="Cs-(Cds-Cdd-O2d)(Cds-Cds)CtOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 O2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 O2d u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s", @@ -29774,13 +29774,13 @@ index=925, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)CtOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 O2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CtOs", @@ -29794,9 +29794,9 @@ index=926, label="Cs-(Cds-Cdd)(Cds-Cdd)CtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {2,D} @@ -29813,9 +29813,9 @@ index=927, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CtOs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -29834,9 +29834,9 @@ index=928, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CtOs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -29855,9 +29855,9 @@ index=929, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtOs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -29876,10 +29876,10 @@ index=930, label="Cs-CbCdsCdsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 [Cd,CO] u0 {1,S} -4 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} 5 O2s u0 {1,S} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CbOs", @@ -29893,7 +29893,7 @@ index=931, label="Cs-(Cds-O2d)(Cds-O2d)CbOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 Cb u0 {1,S} @@ -29912,9 +29912,9 @@ index=932, label="Cs-(Cds-O2d)(Cds-Cd)CbOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 O2s u0 {1,S} 6 C u0 {3,D} @@ -29931,12 +29931,12 @@ index=933, label="Cs-(Cds-O2d)(Cds-Cds)CbOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)(Cds-Cds)(Cds-Cds)O2s", @@ -29950,9 +29950,9 @@ index=934, label="Cs-(Cds-O2d)(Cds-Cdd)CbOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {3,D} @@ -29969,8 +29969,8 @@ index=935, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)CbOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -29989,8 +29989,8 @@ index=936, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)CbOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -30009,9 +30009,9 @@ index=937, label="Cs-(Cds-Cd)(Cds-Cd)CbOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 O2s u0 {1,S} 6 C u0 {2,D} @@ -30028,13 +30028,13 @@ index=938, label="Cs-(Cds-Cds)(Cds-Cds)CbOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s", shortDesc="""""", @@ -30047,13 +30047,13 @@ index=939, label="Cs-(Cds-Cdd)(Cds-Cds)CbOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs", shortDesc="""""", @@ -30066,13 +30066,13 @@ index=940, label="Cs-(Cds-Cdd-O2d)(Cds-Cds)CbOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 O2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 O2d u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-O2d)O2s", @@ -30086,13 +30086,13 @@ index=941, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)CbOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 O2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CbOs", @@ -30106,9 +30106,9 @@ index=942, label="Cs-(Cds-Cdd)(Cds-Cdd)CbOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {2,D} @@ -30125,9 +30125,9 @@ index=943, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)CbOs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -30146,9 +30146,9 @@ index=944, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)CbOs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -30167,9 +30167,9 @@ index=945, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbOs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -30188,10 +30188,10 @@ index=946, label="Cs-CtCtCdsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 [Cd,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} 5 O2s u0 {1,S} """, thermo="Cs-(Cds-Cds)CtCtOs", @@ -30205,7 +30205,7 @@ index=947, label="Cs-(Cds-O2d)CtCtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -30223,8 +30223,8 @@ index=948, label="Cs-(Cds-Cd)CtCtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 O2s u0 {1,S} @@ -30241,12 +30241,12 @@ index=949, label="Cs-(Cds-Cds)CtCtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s", shortDesc="""""", @@ -30259,8 +30259,8 @@ index=950, label="Cs-(Cds-Cdd)CtCtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 O2s u0 {1,S} @@ -30277,8 +30277,8 @@ index=951, label="Cs-(Cds-Cdd-O2d)CtCtOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} @@ -30296,8 +30296,8 @@ index=952, label="Cs-(Cds-Cdd-Cd)CtCtOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} @@ -30315,10 +30315,10 @@ index=953, label="Cs-CbCtCdsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 [Cd,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} 5 O2s u0 {1,S} """, thermo="Cs-(Cds-Cds)CbCtOs", @@ -30332,7 +30332,7 @@ index=954, label="Cs-(Cds-O2d)CbCtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} @@ -30350,8 +30350,8 @@ index=955, label="Cs-(Cds-Cd)CbCtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 O2s u0 {1,S} @@ -30368,12 +30368,12 @@ index=956, label="Cs-(Cds-Cds)CbCtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)CtOs", shortDesc="""""", @@ -30386,8 +30386,8 @@ index=957, label="Cs-(Cds-Cdd)CbCtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 O2s u0 {1,S} @@ -30404,8 +30404,8 @@ index=958, label="Cs-(Cds-Cdd-O2d)CbCtOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} @@ -30423,8 +30423,8 @@ index=959, label="Cs-(Cds-Cdd-Cd)CbCtOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} @@ -30442,10 +30442,10 @@ index=960, label="Cs-CbCbCdsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 [Cd,CO] u0 {1,S} +4 [Cdb,CO] u0 {1,S} 5 O2s u0 {1,S} """, thermo="Cs-(Cds-Cds)CbCbOs", @@ -30459,7 +30459,7 @@ index=961, label="Cs-(Cds-O2d)CbCbOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -30477,8 +30477,8 @@ index=962, label="Cs-(Cds-Cd)CbCbOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 O2s u0 {1,S} @@ -30495,12 +30495,12 @@ index=963, label="Cs-(Cds-Cds)CbCbOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)O2s", shortDesc="""""", @@ -30513,8 +30513,8 @@ index=964, label="Cs-(Cds-Cdd)CbCbOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 O2s u0 {1,S} @@ -30531,8 +30531,8 @@ index=965, label="Cs-(Cds-Cdd-O2d)CbCbOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} @@ -30550,8 +30550,8 @@ index=966, label="Cs-(Cds-Cdd-Cd)CbCbOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} @@ -30569,7 +30569,7 @@ index=967, label="Cs-CtCtCtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -30586,7 +30586,7 @@ index=968, label="Cs-CbCtCtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -30603,7 +30603,7 @@ index=969, label="Cs-CbCbCtOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Ct u0 {1,S} @@ -30620,7 +30620,7 @@ index=970, label="Cs-CbCbCbOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -30637,7 +30637,7 @@ index=971, label="Cs-CCOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} 4 O2s u0 {1,S} @@ -30654,9 +30654,9 @@ index=972, label="Cs-CsCsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, @@ -30683,9 +30683,9 @@ index=973, label="Cs-CdsCsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, @@ -30700,9 +30700,9 @@ index=974, label="Cs-(Cds-O2d)CsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} 6 O2d u0 {2,D} @@ -30718,9 +30718,9 @@ index=975, label="Cs-(Cds-Cd)CsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} 6 C u0 {2,D} @@ -30748,12 +30748,12 @@ index=976, label="Cs-(Cds-Cds)CsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-CsCsOsOs", shortDesc="""""", @@ -30766,9 +30766,9 @@ index=977, label="Cs-(Cds-Cdd)CsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {2,D} @@ -30784,10 +30784,10 @@ index=978, label="Cs-(Cds-Cdd-O2d)CsOsOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 O2s u0 {1,S} 7 O2d u0 {3,D} @@ -30803,10 +30803,10 @@ index=979, label="Cs-(Cds-Cdd-Cd)CsOsOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 O2s u0 {1,S} 7 C u0 {3,D} @@ -30822,9 +30822,9 @@ index=980, label="Cs-CdsCdsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 [Cd,CO] u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, @@ -30839,7 +30839,7 @@ index=981, label="Cs-(Cds-O2d)(Cds-O2d)OsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 O2s u0 {1,S} @@ -30858,9 +30858,9 @@ index=982, label="Cs-(Cds-O2d)(Cds-Cd)OsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 O2s u0 {1,S} 5 O2s u0 {1,S} 6 C u0 {3,D} @@ -30877,12 +30877,12 @@ index=983, label="Cs-(Cds-O2d)(Cds-Cds)OsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 O2s u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)CsOsOs", @@ -30896,9 +30896,9 @@ index=984, label="Cs-(Cds-O2d)(Cds-Cdd)OsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 O2s u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {3,D} @@ -30915,8 +30915,8 @@ index=985, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)OsOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 O2s u0 {1,S} @@ -30935,8 +30935,8 @@ index=986, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)OsOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 O2s u0 {1,S} @@ -30955,9 +30955,9 @@ index=987, label="Cs-(Cds-Cd)(Cds-Cd)OsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 O2s u0 {1,S} 5 O2s u0 {1,S} 6 C u0 {2,D} @@ -30986,13 +30986,13 @@ index=988, label="Cs-(Cds-Cds)(Cds-Cds)OsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 O2s u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo="Cs-CsCsOsOs", shortDesc="""""", @@ -31005,13 +31005,13 @@ index=989, label="Cs-(Cds-Cdd)(Cds-Cds)OsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 O2s u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs", shortDesc="""""", @@ -31024,13 +31024,13 @@ index=990, label="Cs-(Cds-Cdd-O2d)(Cds-Cds)OsOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 O2s u0 {1,S} 6 O2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 O2d u0 {4,D} """, thermo="Cs-(Cds-Cdd-O2d)CsOsOs", @@ -31044,13 +31044,13 @@ index=991, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)OsOs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 O2s u0 {1,S} 6 O2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)OsOs", @@ -31064,9 +31064,9 @@ index=992, label="Cs-(Cds-Cdd)(Cds-Cdd)OsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 O2s u0 {1,S} 5 O2s u0 {1,S} 6 Cdd u0 {2,D} @@ -31083,9 +31083,9 @@ index=993, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)OsOs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 O2s u0 {1,S} @@ -31104,9 +31104,9 @@ index=994, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)OsOs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 O2s u0 {1,S} @@ -31125,9 +31125,9 @@ index=995, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsOs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 O2s u0 {1,S} @@ -31146,9 +31146,9 @@ index=996, label="Cs-CtCsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, @@ -31163,9 +31163,9 @@ index=997, label="Cs-CtCdsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, @@ -31180,7 +31180,7 @@ index=998, label="Cs-(Cds-O2d)CtOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 O2s u0 {1,S} @@ -31198,8 +31198,8 @@ index=999, label="Cs-(Cds-Cd)CtOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} @@ -31216,12 +31216,12 @@ index=1000, label="Cs-(Cds-Cds)CtOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)OsOs", shortDesc="""""", @@ -31234,8 +31234,8 @@ index=1001, label="Cs-(Cds-Cdd)CtOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} @@ -31252,8 +31252,8 @@ index=1002, label="Cs-(Cds-Cdd-O2d)CtOsOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 O2s u0 {1,S} @@ -31271,8 +31271,8 @@ index=1003, label="Cs-(Cds-Cdd-Cd)CtOsOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 O2s u0 {1,S} @@ -31290,7 +31290,7 @@ index=1004, label="Cs-CtCtOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 O2s u0 {1,S} @@ -31307,9 +31307,9 @@ index=1005, label="Cs-CbCsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, @@ -31324,9 +31324,9 @@ index=1006, label="Cs-CbCdsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} """, @@ -31341,7 +31341,7 @@ index=1007, label="Cs-(Cds-O2d)CbOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 O2s u0 {1,S} @@ -31359,8 +31359,8 @@ index=1008, label="Cs-(Cds-Cd)CbOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} @@ -31377,12 +31377,12 @@ index=1009, label="Cs-(Cds-Cds)CbOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)OsOs", shortDesc="""""", @@ -31395,8 +31395,8 @@ index=1010, label="Cs-(Cds-Cdd)CbOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} @@ -31413,8 +31413,8 @@ index=1011, label="Cs-(Cds-Cdd-O2d)CbOsOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 O2s u0 {1,S} @@ -31432,8 +31432,8 @@ index=1012, label="Cs-(Cds-Cdd-Cd)CbOsOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 O2s u0 {1,S} @@ -31451,7 +31451,7 @@ index=1013, label="Cs-CbCtOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 O2s u0 {1,S} @@ -31468,7 +31468,7 @@ index=1014, label="Cs-CbCbOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 O2s u0 {1,S} @@ -31485,7 +31485,7 @@ index=1015, label="Cs-COsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -31502,8 +31502,8 @@ index=1016, label="Cs-CsOsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} @@ -31529,8 +31529,8 @@ index=1017, label="Cs-CdsOsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} @@ -31546,7 +31546,7 @@ index=1018, label="Cs-(Cds-O2d)OsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -31564,8 +31564,8 @@ index=1019, label="Cs-(Cds-Cd)OsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 O2s u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} @@ -31582,12 +31582,12 @@ index=1020, label="Cs-(Cds-Cds)OsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 O2s u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-CsOsOsOs", shortDesc="""""", @@ -31600,8 +31600,8 @@ index=1021, label="Cs-(Cds-Cdd)OsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 O2s u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} @@ -31618,8 +31618,8 @@ index=1022, label="Cs-(Cds-Cdd-O2d)OsOsOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 O2s u0 {1,S} 5 O2s u0 {1,S} @@ -31637,8 +31637,8 @@ index=1023, label="Cs-(Cds-Cdd-Cd)OsOsOs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 O2s u0 {1,S} 5 O2s u0 {1,S} @@ -31656,7 +31656,7 @@ index=1024, label="Cs-CtOsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -31673,7 +31673,7 @@ index=1025, label="Cs-CbOsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -31690,7 +31690,7 @@ index=1026, label="Cs-OsOsOsOs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -31717,7 +31717,7 @@ index=1027, label="Cs-COsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -31734,8 +31734,8 @@ index=1028, label="Cs-CsOsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} @@ -31761,8 +31761,8 @@ index=1029, label="Cs-CdsOsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} @@ -31778,7 +31778,7 @@ index=1030, label="Cs-(Cds-O2d)OsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -31796,8 +31796,8 @@ index=1031, label="Cs-(Cds-Cd)OsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 O2s u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} @@ -31814,12 +31814,12 @@ index=1032, label="Cs-(Cds-Cds)OsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 O2s u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-CsOsOsH", shortDesc="""""", @@ -31832,8 +31832,8 @@ index=1033, label="Cs-(Cds-Cdd)OsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 O2s u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} @@ -31850,8 +31850,8 @@ index=1034, label="Cs-(Cds-Cdd-O2d)OsOsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 O2s u0 {1,S} 5 O2s u0 {1,S} @@ -31869,8 +31869,8 @@ index=1035, label="Cs-(Cds-Cdd-Cd)OsOsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 O2s u0 {1,S} 5 O2s u0 {1,S} @@ -31888,7 +31888,7 @@ index=1036, label="Cs-CtOsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -31905,7 +31905,7 @@ index=1037, label="Cs-CbOsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -31922,7 +31922,7 @@ index=-1, label="Cs-COsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 O2s u0 {1,S} 4 S2s u0 {1,S} @@ -31939,8 +31939,8 @@ index=1452, label="Cs-CsOsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} 3 O2s u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} @@ -31961,8 +31961,8 @@ index=-1, label="Cs-CdsOsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} 3 O2s u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} @@ -31978,7 +31978,7 @@ index=-1, label="Cs-CtOsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 O2s u0 {1,S} 4 S2s u0 {1,S} @@ -31995,7 +31995,7 @@ index=-1, label="Cs-CbOsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 O2s u0 {1,S} 4 S2s u0 {1,S} @@ -32012,7 +32012,7 @@ index=-1, label="Cs-CCOsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} 4 O2s u0 {1,S} @@ -32029,9 +32029,9 @@ index=1453, label="Cs-CsCsOsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 S2s u0 {1,S} """, @@ -32051,7 +32051,7 @@ index=1467, label="Cs-COsOsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} @@ -32068,8 +32068,8 @@ index=1465, label="Cs-CsOsOsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} 3 O2s u0 {1,S} 4 O2s u0 {1,S} 5 S2s u0 {1,S} @@ -32090,7 +32090,7 @@ index=1038, label="Cs-CCOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} 4 O2s u0 {1,S} @@ -32107,9 +32107,9 @@ index=1039, label="Cs-CsCsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} """, @@ -32136,9 +32136,9 @@ index=1040, label="Cs-CdsCsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} """, @@ -32153,9 +32153,9 @@ index=1041, label="Cs-(Cds-O2d)CsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} 6 O2d u0 {2,D} @@ -32181,9 +32181,9 @@ index=1042, label="Cs-(Cds-Cd)CsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} @@ -32211,12 +32211,12 @@ index=1043, label="Cs-(Cds-Cds)CsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -32239,9 +32239,9 @@ index=1044, label="Cs-(Cds-Cdd)CsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} @@ -32257,10 +32257,10 @@ index=1045, label="Cs-(Cds-Cdd-O2d)CsOsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 H u0 {1,S} 7 O2d u0 {3,D} @@ -32286,10 +32286,10 @@ index=1046, label="Cs-(Cds-Cdd-Cd)CsOsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2s u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} @@ -32305,9 +32305,9 @@ index=1047, label="Cs-CdsCdsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} -3 [Cd,CO] u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} """, @@ -32322,7 +32322,7 @@ index=1048, label="Cs-(Cds-O2d)(Cds-O2d)OsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 O2s u0 {1,S} @@ -32341,9 +32341,9 @@ index=1049, label="Cs-(Cds-O2d)(Cds-Cd)OsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 O2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} @@ -32360,12 +32360,12 @@ index=1050, label="Cs-(Cds-O2d)(Cds-Cds)OsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 O2s u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 O2d u0 {2,D} """, thermo="Cs-(Cds-O2d)CsOsH", @@ -32379,9 +32379,9 @@ index=1051, label="Cs-(Cds-O2d)(Cds-Cdd)OsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} @@ -32398,8 +32398,8 @@ index=1052, label="Cs-(Cds-O2d)(Cds-Cdd-O2d)OsH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 O2s u0 {1,S} @@ -32418,8 +32418,8 @@ index=1053, label="Cs-(Cds-O2d)(Cds-Cdd-Cd)OsH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CO u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 O2s u0 {1,S} @@ -32438,9 +32438,9 @@ index=1054, label="Cs-(Cds-Cd)(Cds-Cd)OsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 O2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} @@ -32469,13 +32469,13 @@ index=1055, label="Cs-(Cds-Cds)(Cds-Cds)OsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 O2s u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -32498,13 +32498,13 @@ index=1056, label="Cs-(Cds-Cdd)(Cds-Cds)OsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo="Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH", shortDesc="""""", @@ -32517,13 +32517,13 @@ index=1057, label="Cs-(Cds-Cdd-O2d)(Cds-Cds)OsH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 O2s u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 O2d u0 {4,D} """, thermo="Cs-(Cds-Cdd-O2d)CsOsH", @@ -32537,13 +32537,13 @@ index=1058, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)OsH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 O2s u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)OsH", @@ -32557,9 +32557,9 @@ index=1059, label="Cs-(Cds-Cdd)(Cds-Cdd)OsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 O2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} @@ -32576,9 +32576,9 @@ index=1060, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-O2d)OsH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 O2s u0 {1,S} @@ -32597,9 +32597,9 @@ index=1061, label="Cs-(Cds-Cdd-O2d)(Cds-Cdd-Cd)OsH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 O2s u0 {1,S} @@ -32618,9 +32618,9 @@ index=1062, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)OsH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 O2s u0 {1,S} @@ -32639,9 +32639,9 @@ index=1063, label="Cs-CtCsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} """, @@ -32656,9 +32656,9 @@ index=1064, label="Cs-CtCdsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} """, @@ -32673,7 +32673,7 @@ index=1065, label="Cs-(Cds-O2d)CtOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 O2s u0 {1,S} @@ -32691,8 +32691,8 @@ index=1066, label="Cs-(Cds-Cd)CtOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} @@ -32709,12 +32709,12 @@ index=1067, label="Cs-(Cds-Cds)CtOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)OsH", shortDesc="""""", @@ -32727,8 +32727,8 @@ index=1068, label="Cs-(Cds-Cdd)CtOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} @@ -32745,8 +32745,8 @@ index=1069, label="Cs-(Cds-Cdd-O2d)CtOsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 O2s u0 {1,S} @@ -32764,8 +32764,8 @@ index=1070, label="Cs-(Cds-Cdd-Cd)CtOsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 O2s u0 {1,S} @@ -32783,7 +32783,7 @@ index=1071, label="Cs-CtCtOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 O2s u0 {1,S} @@ -32800,9 +32800,9 @@ index=1072, label="Cs-CbCsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} """, @@ -32827,9 +32827,9 @@ index=1073, label="Cs-CbCdsOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} """, @@ -32844,7 +32844,7 @@ index=1074, label="Cs-(Cds-O2d)CbOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 O2s u0 {1,S} @@ -32862,8 +32862,8 @@ index=1075, label="Cs-(Cds-Cd)CbOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} @@ -32880,12 +32880,12 @@ index=1076, label="Cs-(Cds-Cds)CbOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo="Cs-(Cds-Cds)(Cds-Cds)OsH", shortDesc="""""", @@ -32898,8 +32898,8 @@ index=1077, label="Cs-(Cds-Cdd)CbOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 O2s u0 {1,S} 5 H u0 {1,S} @@ -32916,8 +32916,8 @@ index=1078, label="Cs-(Cds-Cdd-O2d)CbOsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 O2s u0 {1,S} @@ -32935,8 +32935,8 @@ index=1079, label="Cs-(Cds-Cdd-Cd)CbOsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 O2s u0 {1,S} @@ -32954,7 +32954,7 @@ index=1080, label="Cs-CbCtOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 O2s u0 {1,S} @@ -32971,7 +32971,7 @@ index=1081, label="Cs-CbCbOsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 O2s u0 {1,S} @@ -32988,7 +32988,7 @@ index=1082, label="Cs-COsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 O2s u0 {1,S} 4 H u0 {1,S} @@ -33005,8 +33005,8 @@ index=1083, label="Cs-CsOsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} 3 O2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -33034,8 +33034,8 @@ index=1084, label="Cs-CdsOsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 [Cd,CO] u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 [Cdb,CO] u0 {1,S} 3 O2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -33051,7 +33051,7 @@ index=1085, label="Cs-(Cds-O2d)OsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 O2s u0 {1,S} 4 H u0 {1,S} @@ -33081,8 +33081,8 @@ index=1086, label="Cs-(Cds-Cd)OsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 O2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -33111,12 +33111,12 @@ index=1087, label="Cs-(Cds-Cds)OsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 O2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -33139,8 +33139,8 @@ index=1088, label="Cs-(Cds-Cdd)OsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 O2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -33157,8 +33157,8 @@ index=1089, label="Cs-(Cds-Cdd-O2d)OsHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 O2s u0 {1,S} 5 H u0 {1,S} @@ -33186,8 +33186,8 @@ index=1090, label="Cs-(Cds-Cdd-Cd)OsHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 O2s u0 {1,S} 5 H u0 {1,S} @@ -33205,7 +33205,7 @@ index=1091, label="Cs-CtOsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 O2s u0 {1,S} 4 H u0 {1,S} @@ -33232,7 +33232,7 @@ index=1092, label="Cs-CbOsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 O2s u0 {1,S} 4 H u0 {1,S} @@ -33249,7 +33249,7 @@ index=-1, label="Cs-CCCSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -33266,10 +33266,10 @@ index=1175, label="Cs-CsCsCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} """, thermo=ThermoData( @@ -33288,10 +33288,10 @@ index=-1, label="Cs-CdsCsCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} """, thermo=None, @@ -33305,10 +33305,10 @@ index=-1, label="Cs-(Cds-Cd)CsCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 C u0 {2,D} """, @@ -33323,12 +33323,12 @@ index=-1, label="Cs-(Cds-Cds)CsCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -33341,10 +33341,10 @@ index=-1, label="Cs-(Cds-Cdd)CsCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, @@ -33359,11 +33359,11 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CsCsSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 S2s u0 {1,S} 7 S2d u0 {3,D} """, @@ -33378,11 +33378,11 @@ index=-1, label="Cs-(Cds-Cdd-Cd)CsCsSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 S2s u0 {1,S} 7 C u0 {3,D} """, @@ -33397,11 +33397,11 @@ index=-1, label="Cs-SsCtCsCs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 S2s u0 {1,S} 3 Ct u0 {1,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo=None, shortDesc="""""", @@ -33414,10 +33414,10 @@ index=-1, label="Cs-CbCsCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} """, thermo=None, @@ -33431,10 +33431,10 @@ index=-1, label="Cs-CdsCdsCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} +3 Cdb u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} """, thermo=None, @@ -33448,10 +33448,10 @@ index=-1, label="Cs-(Cds-Cd)(Cds-Cd)CsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} @@ -33467,13 +33467,13 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)CsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -33486,13 +33486,13 @@ index=-1, label="Cs-(Cds-Cdd)(Cds-Cds)CsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -33505,13 +33505,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cds)CsSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 S2d u0 {4,D} """, thermo=None, @@ -33525,13 +33525,13 @@ index=-1, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)CsSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo=None, @@ -33545,10 +33545,10 @@ index=-1, label="Cs-(Cds-Cdd)(Cds-Cdd)CsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} @@ -33564,12 +33564,12 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CsSs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 S2s u0 {1,S} 8 S2d u0 {4,D} 9 S2d u0 {5,D} @@ -33585,12 +33585,12 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CsSs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 S2s u0 {1,S} 8 S2d u0 {4,D} 9 C u0 {5,D} @@ -33606,12 +33606,12 @@ index=-1, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CsSs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} -6 Cs u0 {1,S} +6 Css u0 {1,S} 7 S2s u0 {1,S} 8 C u0 {4,D} 9 C u0 {5,D} @@ -33627,10 +33627,10 @@ index=-1, label="Cs-CtCdsCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} """, thermo=None, @@ -33644,10 +33644,10 @@ index=-1, label="Cs-(Cds-Cd)CtCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 C u0 {2,D} """, @@ -33662,12 +33662,12 @@ index=-1, label="Cs-(Cds-Cds)CtCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -33680,10 +33680,10 @@ index=-1, label="Cs-(Cds-Cdd)CtCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, @@ -33698,11 +33698,11 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CtCsSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2s u0 {1,S} 7 S2d u0 {3,D} """, @@ -33717,11 +33717,11 @@ index=-1, label="Cs-(Cds-Cdd-Cd)CtCsSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2s u0 {1,S} 7 C u0 {3,D} """, @@ -33736,10 +33736,10 @@ index=-1, label="Cs-CbCdsCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} """, thermo=None, @@ -33753,10 +33753,10 @@ index=-1, label="Cs-(Cds-Cd)CbCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 C u0 {2,D} """, @@ -33771,12 +33771,12 @@ index=-1, label="Cs-(Cds-Cds)CbCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -33789,10 +33789,10 @@ index=-1, label="Cs-(Cds-Cdd)CbCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {2,D} """, @@ -33807,11 +33807,11 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CbCsSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2s u0 {1,S} 7 S2d u0 {3,D} """, @@ -33826,11 +33826,11 @@ index=-1, label="Cs-(Cds-Cdd-Cd)CbCsSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2s u0 {1,S} 7 C u0 {3,D} """, @@ -33845,10 +33845,10 @@ index=-1, label="Cs-CtCtCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} """, thermo=None, @@ -33862,10 +33862,10 @@ index=-1, label="Cs-CbCtCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} """, thermo=None, @@ -33879,10 +33879,10 @@ index=-1, label="Cs-CbCbCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} """, thermo=None, @@ -33896,10 +33896,10 @@ index=-1, label="Cs-CdsCdsCdsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} +3 Cdb u0 {1,S} +4 Cdb u0 {1,S} 5 S2s u0 {1,S} """, thermo=None, @@ -33913,10 +33913,10 @@ index=-1, label="Cs-(Cds-Cd)(Cds-Cd)(Cds-Cd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 S2s u0 {1,S} 6 C u0 {2,D} 7 C u0 {3,D} @@ -33933,14 +33933,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cds)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 S2s u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} """, thermo=None, shortDesc="""""", @@ -33953,13 +33953,13 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 S2s u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} 8 Cdd u0 {4,D} """, thermo=None, @@ -33973,14 +33973,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-S2d)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 S2s u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 S2d u0 {5,D} """, thermo=None, @@ -33994,14 +33994,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)(Cds-Cdd-Cd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 S2s u0 {1,S} -7 Cd u0 {3,D} -8 Cd u0 {4,D} +7 Cdb u0 {3,D} +8 Cdb u0 {4,D} 9 C u0 {5,D} """, thermo=None, @@ -34015,12 +34015,12 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cdd)(Cds-Cdd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 S2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} 7 Cdd u0 {3,D} 8 Cdd u0 {4,D} """, @@ -34035,14 +34035,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 S2s u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 S2d u0 {5,D} 10 S2d u0 {6,D} """, @@ -34057,14 +34057,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 S2s u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 S2d u0 {5,D} 10 C u0 {6,D} """, @@ -34079,14 +34079,14 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 S2s u0 {1,S} -8 Cd u0 {4,D} +8 Cdb u0 {4,D} 9 C u0 {5,D} 10 C u0 {6,D} """, @@ -34101,10 +34101,10 @@ index=-1, label="Cs-(Cds-Cdd)(Cds-Cdd)(Cds-Cdd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} -4 Cd u0 {1,S} {8,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} +4 Cdb u0 {1,S} {8,D} 5 S2s u0 {1,S} 6 Cdd u0 {2,D} 7 Cdd u0 {3,D} @@ -34121,10 +34121,10 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -34144,10 +34144,10 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -34167,10 +34167,10 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -34190,10 +34190,10 @@ index=-1, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {8,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {8,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} 7 Cdd u0 {4,D} {11,D} @@ -34213,10 +34213,10 @@ index=-1, label="Cs-CtCdsCdsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cdb u0 {1,S} +4 Cdb u0 {1,S} 5 S2s u0 {1,S} """, thermo=None, @@ -34230,9 +34230,9 @@ index=-1, label="Cs-(Cds-Cd)(Cds-Cd)CtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 S2s u0 {1,S} 6 C u0 {2,D} @@ -34249,13 +34249,13 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)CtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -34268,13 +34268,13 @@ index=-1, label="Cs-(Cds-Cdd)(Cds-Cds)CtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -34287,13 +34287,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cds)CtSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 S2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 S2d u0 {4,D} """, thermo=None, @@ -34307,13 +34307,13 @@ index=-1, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)CtSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} 6 S2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo=None, @@ -34327,9 +34327,9 @@ index=-1, label="Cs-(Cds-Cdd)(Cds-Cdd)CtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Ct u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {2,D} @@ -34346,9 +34346,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CtSs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -34367,9 +34367,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CtSs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -34388,9 +34388,9 @@ index=-1, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CtSs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Ct u0 {1,S} @@ -34409,10 +34409,10 @@ index=-1, label="Cs-CbCdsCdsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Cd u0 {1,S} -4 Cd u0 {1,S} +3 Cdb u0 {1,S} +4 Cdb u0 {1,S} 5 S2s u0 {1,S} """, thermo=None, @@ -34426,9 +34426,9 @@ index=-1, label="Cs-(Cds-Cd)(Cds-Cd)CbSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 S2s u0 {1,S} 6 C u0 {2,D} @@ -34445,13 +34445,13 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)CbSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -34464,13 +34464,13 @@ index=-1, label="Cs-(Cds-Cdd)(Cds-Cds)CbSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -34483,13 +34483,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cds)CbSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 S2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 S2d u0 {4,D} """, thermo=None, @@ -34503,13 +34503,13 @@ index=-1, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)CbSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} 6 S2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo=None, @@ -34523,9 +34523,9 @@ index=-1, label="Cs-(Cds-Cdd)(Cds-Cdd)CbSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 Cb u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {2,D} @@ -34542,9 +34542,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)CbSs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -34563,9 +34563,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)CbSs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -34584,9 +34584,9 @@ index=-1, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)CbSs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 Cb u0 {1,S} @@ -34605,10 +34605,10 @@ index=-1, label="Cs-CtCtCdsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} -4 Cd u0 {1,S} +4 Cdb u0 {1,S} 5 S2s u0 {1,S} """, thermo=None, @@ -34622,8 +34622,8 @@ index=-1, label="Cs-(Cds-Cd)CtCtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 S2s u0 {1,S} @@ -34640,12 +34640,12 @@ index=-1, label="Cs-(Cds-Cds)CtCtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -34658,8 +34658,8 @@ index=-1, label="Cs-(Cds-Cdd)CtCtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} 5 S2s u0 {1,S} @@ -34676,8 +34676,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CtCtSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} @@ -34695,8 +34695,8 @@ index=-1, label="Cs-(Cds-Cdd-Cd)CtCtSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 Ct u0 {1,S} @@ -34714,10 +34714,10 @@ index=-1, label="Cs-CbCtCdsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} -4 Cd u0 {1,S} +4 Cdb u0 {1,S} 5 S2s u0 {1,S} """, thermo=None, @@ -34731,8 +34731,8 @@ index=-1, label="Cs-(Cds-Cd)CbCtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 S2s u0 {1,S} @@ -34749,12 +34749,12 @@ index=-1, label="Cs-(Cds-Cds)CbCtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -34767,8 +34767,8 @@ index=-1, label="Cs-(Cds-Cdd)CbCtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} 5 S2s u0 {1,S} @@ -34785,8 +34785,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CbCtSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} @@ -34804,8 +34804,8 @@ index=-1, label="Cs-(Cds-Cdd-Cd)CbCtSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Ct u0 {1,S} @@ -34823,10 +34823,10 @@ index=-1, label="Cs-CbCbCdsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} -4 Cd u0 {1,S} +4 Cdb u0 {1,S} 5 S2s u0 {1,S} """, thermo=None, @@ -34840,8 +34840,8 @@ index=-1, label="Cs-(Cds-Cd)CbCbSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 S2s u0 {1,S} @@ -34858,12 +34858,12 @@ index=-1, label="Cs-(Cds-Cds)CbCbSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -34876,8 +34876,8 @@ index=-1, label="Cs-(Cds-Cdd)CbCbSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} 5 S2s u0 {1,S} @@ -34894,8 +34894,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CbCbSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} @@ -34913,8 +34913,8 @@ index=-1, label="Cs-(Cds-Cdd-Cd)CbCbSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 Cb u0 {1,S} @@ -34932,7 +34932,7 @@ index=-1, label="Cs-CtCtCtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -34949,7 +34949,7 @@ index=-1, label="Cs-CbCtCtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -34966,7 +34966,7 @@ index=-1, label="Cs-CbCbCtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Ct u0 {1,S} @@ -34983,7 +34983,7 @@ index=-1, label="Cs-CbCbCbSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -35000,10 +35000,10 @@ index=-1, label="Cs-C=SCbCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 S2d u0 {2,D} """, @@ -35018,10 +35018,10 @@ index=-1, label="Cs-C=SCsCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 S2d u0 {2,D} """, @@ -35036,10 +35036,10 @@ index=-1, label="Cs-C=S(Cds-Cd)(Cds-Cd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 S2s u0 {1,S} 6 C u0 {3,D} 7 C u0 {4,D} @@ -35056,10 +35056,10 @@ index=-1, label="Cs-C=S(Cds-Cdd)(Cds-Cdd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 S2s u0 {1,S} 6 Cdd u0 {3,D} 7 Cdd u0 {4,D} @@ -35076,9 +35076,9 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)(Cds-Cdd-Cd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -35098,9 +35098,9 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-Cd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -35120,9 +35120,9 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cdd-S2d)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {7,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {7,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} 6 Cdd u0 {3,D} {10,D} @@ -35142,13 +35142,13 @@ index=-1, label="Cs-C=S(Cds-Cdd)(Cds-Cds)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 S2s u0 {1,S} 6 Cdd u0 {3,D} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 S2d u0 {2,D} """, thermo=None, @@ -35162,13 +35162,13 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)(Cds-Cds)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 S2s u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 S2d u0 {3,D} 9 C u0 {5,D} """, @@ -35183,13 +35183,13 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)(Cds-Cds)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {7,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {9,D} 6 S2s u0 {1,S} -7 Cd u0 {4,D} +7 Cdb u0 {4,D} 8 S2d u0 {3,D} 9 S2d u0 {5,D} """, @@ -35204,13 +35204,13 @@ index=-1, label="Cs-C=S(Cds-Cds)(Cds-Cds)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {8,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 S2s u0 {1,S} -6 Cd u0 {3,D} -7 Cd u0 {4,D} +6 Cdb u0 {3,D} +7 Cdb u0 {4,D} 8 S2d u0 {2,D} """, thermo=None, @@ -35224,9 +35224,9 @@ index=-1, label="Cs-C=S(Cds-Cd)CtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 S2s u0 {1,S} 6 C u0 {3,D} @@ -35243,12 +35243,12 @@ index=-1, label="Cs-C=S(Cds-Cds)CtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 S2d u0 {2,D} """, thermo=None, @@ -35262,9 +35262,9 @@ index=-1, label="Cs-C=S(Cds-Cdd)CtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Ct u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {3,D} @@ -35281,8 +35281,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)CtSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} @@ -35301,8 +35301,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)CtSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Ct u0 {1,S} @@ -35321,10 +35321,10 @@ index=-1, label="Cs-C=SCtCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 S2d u0 {2,D} """, @@ -35339,7 +35339,7 @@ index=-1, label="Cs-C=SC=SC=SSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} @@ -35359,10 +35359,10 @@ index=-1, label="Cs-C=SC=S(Cds-Cd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 S2s u0 {1,S} 6 C u0 {4,D} 7 S2d u0 {2,D} @@ -35379,12 +35379,12 @@ index=-1, label="Cs-C=SC=S(Cds-Cds)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 S2s u0 {1,S} -6 Cd u0 {4,D} +6 Cdb u0 {4,D} 7 S2d u0 {2,D} 8 S2d u0 {3,D} """, @@ -35399,10 +35399,10 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} 3 CS u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 S2s u0 {1,S} 6 Cdd u0 {4,D} 7 S2d u0 {2,D} @@ -35419,8 +35419,8 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd-S2d)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -35440,8 +35440,8 @@ index=-1, label="Cs-C=SC=S(Cds-Cdd-Cd)S2s", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {4,S} {6,S} +2 Cdb u0 {1,S} {5,D} 3 CS u0 {1,S} {7,D} 4 CS u0 {1,S} {8,D} 5 Cdd u0 {2,D} {9,D} @@ -35461,7 +35461,7 @@ index=-1, label="Cs-C=SCbCbSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Cb u0 {1,S} @@ -35479,7 +35479,7 @@ index=-1, label="Cs-C=SC=SCbSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 Cb u0 {1,S} @@ -35498,10 +35498,10 @@ index=-1, label="Cs-C=SC=SCsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 S2d u0 {2,D} 7 S2d u0 {3,D} @@ -35517,7 +35517,7 @@ index=-1, label="Cs-C=SCtCtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 Ct u0 {1,S} @@ -35535,9 +35535,9 @@ index=-1, label="Cs-C=S(Cds-Cd)CbSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 S2s u0 {1,S} 6 C u0 {3,D} @@ -35554,9 +35554,9 @@ index=-1, label="Cs-C=S(Cds-Cdd)CbSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {3,D} @@ -35573,8 +35573,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)CbSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -35593,8 +35593,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)CbSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 Cb u0 {1,S} @@ -35613,12 +35613,12 @@ index=-1, label="Cs-C=S(Cds-Cds)CbSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 Cb u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 S2d u0 {2,D} """, thermo=None, @@ -35632,7 +35632,7 @@ index=-1, label="Cs-C=SCbCtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 Ct u0 {1,S} @@ -35650,7 +35650,7 @@ index=-1, label="Cs-C=SC=SCtSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 Ct u0 {1,S} @@ -35669,10 +35669,10 @@ index=-1, label="Cs-C=S(Cds-Cd)CsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 C u0 {3,D} 7 S2d u0 {2,D} @@ -35688,12 +35688,12 @@ index=-1, label="Cs-C=S(Cds-Cds)CsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 S2d u0 {2,D} """, thermo=None, @@ -35707,10 +35707,10 @@ index=-1, label="Cs-C=S(Cds-Cdd)CsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} {6,D} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {3,D} 7 S2d u0 {2,D} @@ -35726,11 +35726,11 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)CsSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2s u0 {1,S} 7 S2d u0 {3,D} 8 S2d u0 {4,D} @@ -35746,11 +35746,11 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)CsSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 S2s u0 {1,S} 7 S2d u0 {3,D} 8 C u0 {4,D} @@ -35766,7 +35766,7 @@ index=-1, label="Cs-CCSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} 4 S2s u0 {1,S} @@ -35783,9 +35783,9 @@ index=1202, label="Cs-CsCsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} """, @@ -35805,9 +35805,9 @@ index=-1, label="Cs-CdsCsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} """, @@ -35822,9 +35822,9 @@ index=-1, label="Cs-(Cds-Cd)CsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} 6 C u0 {2,D} @@ -35840,12 +35840,12 @@ index=-1, label="Cs-(Cds-Cds)CsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -35858,9 +35858,9 @@ index=-1, label="Cs-(Cds-Cdd)CsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {2,D} @@ -35876,10 +35876,10 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CsSsSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 S2s u0 {1,S} 7 S2d u0 {3,D} @@ -35895,10 +35895,10 @@ index=-1, label="Cs-(Cds-Cdd-Cd)CsSsSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 S2s u0 {1,S} 7 C u0 {3,D} @@ -35914,9 +35914,9 @@ index=-1, label="Cs-CdsCdsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} +3 Cdb u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} """, @@ -35931,9 +35931,9 @@ index=-1, label="Cs-(Cds-Cd)(Cds-Cd)SsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 S2s u0 {1,S} 5 S2s u0 {1,S} 6 C u0 {2,D} @@ -35950,13 +35950,13 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)SsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 S2s u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -35969,13 +35969,13 @@ index=-1, label="Cs-(Cds-Cdd)(Cds-Cds)SsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 S2s u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -35988,13 +35988,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cds)SsSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 S2s u0 {1,S} 6 S2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 S2d u0 {4,D} """, thermo=None, @@ -36008,13 +36008,13 @@ index=-1, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)SsSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 S2s u0 {1,S} 6 S2s u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo=None, @@ -36028,9 +36028,9 @@ index=-1, label="Cs-(Cds-Cdd)(Cds-Cdd)SsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 S2s u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {2,D} @@ -36047,9 +36047,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)SsSs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 S2s u0 {1,S} @@ -36068,9 +36068,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)SsSs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 S2s u0 {1,S} @@ -36089,9 +36089,9 @@ index=-1, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsSs", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 S2s u0 {1,S} @@ -36110,9 +36110,9 @@ index=-1, label="Cs-CtCsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} """, @@ -36127,9 +36127,9 @@ index=-1, label="Cs-CtCdsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Cd u0 {1,S} +3 Cdb u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} """, @@ -36144,8 +36144,8 @@ index=-1, label="Cs-(Cds-Cd)CtSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} @@ -36162,12 +36162,12 @@ index=-1, label="Cs-(Cds-Cds)CtSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -36180,8 +36180,8 @@ index=-1, label="Cs-(Cds-Cdd)CtSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} @@ -36198,8 +36198,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CtSsSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 S2s u0 {1,S} @@ -36217,8 +36217,8 @@ index=-1, label="Cs-(Cds-Cdd-Cd)CtSsSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 S2s u0 {1,S} @@ -36236,7 +36236,7 @@ index=-1, label="Cs-CtCtSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 S2s u0 {1,S} @@ -36253,9 +36253,9 @@ index=-1, label="Cs-CbCsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} """, @@ -36270,9 +36270,9 @@ index=-1, label="Cs-CbCdsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Cd u0 {1,S} +3 Cdb u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} """, @@ -36287,8 +36287,8 @@ index=-1, label="Cs-(Cds-Cd)CbSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} @@ -36305,12 +36305,12 @@ index=-1, label="Cs-(Cds-Cds)CbSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -36323,8 +36323,8 @@ index=-1, label="Cs-(Cds-Cdd)CbSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} @@ -36341,8 +36341,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CbSsSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 S2s u0 {1,S} @@ -36360,8 +36360,8 @@ index=-1, label="Cs-(Cds-Cdd-Cd)CbSsSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 S2s u0 {1,S} @@ -36379,7 +36379,7 @@ index=-1, label="Cs-CbCtSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 S2s u0 {1,S} @@ -36396,7 +36396,7 @@ index=-1, label="Cs-CbCbSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 S2s u0 {1,S} @@ -36413,9 +36413,9 @@ index=-1, label="Cs-C=SCsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} 6 S2d u0 {2,D} @@ -36431,9 +36431,9 @@ index=-1, label="Cs-C=S(Cds-Cd)SsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 S2s u0 {1,S} 5 S2s u0 {1,S} 6 C u0 {3,D} @@ -36450,9 +36450,9 @@ index=-1, label="Cs-C=S(Cds-Cdd)SsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 S2s u0 {1,S} 5 S2s u0 {1,S} 6 Cdd u0 {3,D} @@ -36469,8 +36469,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)SsSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 S2s u0 {1,S} @@ -36489,8 +36489,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)SsSs", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 S2s u0 {1,S} @@ -36509,12 +36509,12 @@ index=-1, label="Cs-C=S(Cds-Cds)SsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 S2s u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 S2d u0 {2,D} """, thermo=None, @@ -36528,7 +36528,7 @@ index=-1, label="Cs-C=SC=SSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 S2s u0 {1,S} @@ -36547,7 +36547,7 @@ index=-1, label="Cs-C=SCbSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 S2s u0 {1,S} @@ -36565,7 +36565,7 @@ index=-1, label="Cs-C=SCtSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 S2s u0 {1,S} @@ -36583,7 +36583,7 @@ index=-1, label="Cs-CSsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -36600,8 +36600,8 @@ index=1203, label="Cs-CsSsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} @@ -36622,8 +36622,8 @@ index=-1, label="Cs-CdsSsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} @@ -36639,8 +36639,8 @@ index=-1, label="Cs-(Cds-Cd)SsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 S2s u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} @@ -36657,12 +36657,12 @@ index=-1, label="Cs-(Cds-Cds)SsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 S2s u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -36675,8 +36675,8 @@ index=-1, label="Cs-(Cds-Cdd)SsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 S2s u0 {1,S} 4 S2s u0 {1,S} 5 S2s u0 {1,S} @@ -36693,8 +36693,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)SsSsSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 S2s u0 {1,S} 5 S2s u0 {1,S} @@ -36712,8 +36712,8 @@ index=-1, label="Cs-(Cds-Cdd-Cd)SsSsSs", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 S2s u0 {1,S} 5 S2s u0 {1,S} @@ -36731,7 +36731,7 @@ index=-1, label="Cs-CtSsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -36748,7 +36748,7 @@ index=-1, label="Cs-CbSsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -36765,7 +36765,7 @@ index=-1, label="Cs-C=SSsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -36783,7 +36783,7 @@ index=-1, label="Cs-SsSsSsSs", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 S2s u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -36800,7 +36800,7 @@ index=-1, label="Cs-CSsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -36817,8 +36817,8 @@ index=1173, label="Cs-CsSsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} @@ -36839,8 +36839,8 @@ index=-1, label="Cs-CdsSsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} @@ -36856,8 +36856,8 @@ index=-1, label="Cs-(Cds-Cd)SsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 S2s u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} @@ -36874,12 +36874,12 @@ index=-1, label="Cs-(Cds-Cds)SsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 S2s u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -36892,8 +36892,8 @@ index=-1, label="Cs-(Cds-Cdd)SsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 S2s u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} @@ -36910,8 +36910,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)SsSsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 S2s u0 {1,S} 5 S2s u0 {1,S} @@ -36929,8 +36929,8 @@ index=-1, label="Cs-(Cds-Cdd-Cd)SsSsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 S2s u0 {1,S} 5 S2s u0 {1,S} @@ -36948,7 +36948,7 @@ index=-1, label="Cs-CtSsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -36965,7 +36965,7 @@ index=-1, label="Cs-CbSsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -36982,7 +36982,7 @@ index=-1, label="Cs-C=SSsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -37000,7 +37000,7 @@ index=-1, label="Cs-CCSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 C u0 {1,S} 4 S2s u0 {1,S} @@ -37017,9 +37017,9 @@ index=1169, label="Cs-CsCsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} """, @@ -37039,9 +37039,9 @@ index=1170, label="Cs-CdsCsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} """, @@ -37061,9 +37061,9 @@ index=-1, label="Cs-(Cds-Cd)CsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} @@ -37079,12 +37079,12 @@ index=-1, label="Cs-(Cds-Cds)CsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -37097,9 +37097,9 @@ index=-1, label="Cs-(Cds-Cdd)CsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} @@ -37115,10 +37115,10 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CsSsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 H u0 {1,S} 7 S2d u0 {3,D} @@ -37134,10 +37134,10 @@ index=-1, label="Cs-(Cds-Cdd-Cd)CsSsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 S2s u0 {1,S} 6 H u0 {1,S} 7 C u0 {3,D} @@ -37153,9 +37153,9 @@ index=-1, label="Cs-CdsCdsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} +3 Cdb u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} """, @@ -37170,9 +37170,9 @@ index=-1, label="Cs-(Cds-Cd)(Cds-Cd)SsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 S2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {2,D} @@ -37189,13 +37189,13 @@ index=-1, label="Cs-(Cds-Cds)(Cds-Cds)SsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 S2s u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} -7 Cd u0 {3,D} +6 Cdb u0 {2,D} +7 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -37208,13 +37208,13 @@ index=-1, label="Cs-(Cds-Cdd)(Cds-Cds)SsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} """, thermo=None, shortDesc="""""", @@ -37227,13 +37227,13 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cds)SsH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 S2s u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 S2d u0 {4,D} """, thermo=None, @@ -37247,13 +37247,13 @@ index=-1, label="Cs-(Cds-Cdd-Cd)(Cds-Cds)SsH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 S2s u0 {1,S} 6 H u0 {1,S} -7 Cd u0 {3,D} +7 Cdb u0 {3,D} 8 C u0 {4,D} """, thermo=None, @@ -37267,9 +37267,9 @@ index=-1, label="Cs-(Cds-Cdd)(Cds-Cdd)SsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} -3 Cd u0 {1,S} {7,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} +3 Cdb u0 {1,S} {7,D} 4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {2,D} @@ -37286,9 +37286,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-S2d)SsH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 S2s u0 {1,S} @@ -37307,9 +37307,9 @@ index=-1, label="Cs-(Cds-Cdd-S2d)(Cds-Cdd-Cd)SsH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 S2s u0 {1,S} @@ -37328,9 +37328,9 @@ index=-1, label="Cs-(Cds-Cdd-Cd)(Cds-Cdd-Cd)SsH", group=""" -1 * Cs u0 {2,S} {3,S} {6,S} {7,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} +1 * Css u0 {2,S} {3,S} {6,S} {7,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} 4 Cdd u0 {2,D} {8,D} 5 Cdd u0 {3,D} {9,D} 6 S2s u0 {1,S} @@ -37349,9 +37349,9 @@ index=1171, label="Cs-CtCsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} """, @@ -37371,9 +37371,9 @@ index=-1, label="Cs-CtCdsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} -3 Cd u0 {1,S} +3 Cdb u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} """, @@ -37388,8 +37388,8 @@ index=-1, label="Cs-(Cds-Cd)CtSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} @@ -37406,12 +37406,12 @@ index=-1, label="Cs-(Cds-Cds)CtSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -37424,8 +37424,8 @@ index=-1, label="Cs-(Cds-Cdd)CtSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} @@ -37442,8 +37442,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CtSsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 S2s u0 {1,S} @@ -37461,8 +37461,8 @@ index=-1, label="Cs-(Cds-Cdd-Cd)CtSsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Ct u0 {1,S} 5 S2s u0 {1,S} @@ -37480,7 +37480,7 @@ index=-1, label="Cs-CtCtSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 Ct u0 {1,S} 4 S2s u0 {1,S} @@ -37497,9 +37497,9 @@ index=1172, label="Cs-CbCsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} """, @@ -37519,9 +37519,9 @@ index=-1, label="Cs-CbCdsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} -3 Cd u0 {1,S} +3 Cdb u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} """, @@ -37536,8 +37536,8 @@ index=-1, label="Cs-(Cds-Cd)CbSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} @@ -37554,12 +37554,12 @@ index=-1, label="Cs-(Cds-Cds)CbSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -37572,8 +37572,8 @@ index=-1, label="Cs-(Cds-Cdd)CbSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} @@ -37590,8 +37590,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)CbSsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 S2s u0 {1,S} @@ -37609,8 +37609,8 @@ index=-1, label="Cs-(Cds-Cdd-Cd)CbSsH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 Cb u0 {1,S} 5 S2s u0 {1,S} @@ -37628,7 +37628,7 @@ index=-1, label="Cs-CbCtSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Ct u0 {1,S} 4 S2s u0 {1,S} @@ -37645,7 +37645,7 @@ index=-1, label="Cs-CbCbSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 Cb u0 {1,S} 4 S2s u0 {1,S} @@ -37662,7 +37662,7 @@ index=-1, label="Cs-C=SCbSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Cb u0 {1,S} 4 S2s u0 {1,S} @@ -37680,7 +37680,7 @@ index=-1, label="Cs-C=SC=SSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 CS u0 {1,S} {7,D} 4 S2s u0 {1,S} @@ -37699,9 +37699,9 @@ index=1174, label="Cs-C=SCsSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 H u0 {1,S} 6 S2d u0 {2,D} @@ -37722,7 +37722,7 @@ index=-1, label="Cs-C=SCtSsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 Ct u0 {1,S} 4 S2s u0 {1,S} @@ -37740,9 +37740,9 @@ index=-1, label="Cs-C=S(Cds-Cd)SsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 S2s u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} @@ -37759,9 +37759,9 @@ index=-1, label="Cs-C=S(Cds-Cdd)SsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 S2s u0 {1,S} 5 H u0 {1,S} 6 Cdd u0 {3,D} @@ -37778,8 +37778,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-Cd)SsH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 S2s u0 {1,S} @@ -37798,8 +37798,8 @@ index=-1, label="Cs-C=S(Cds-Cdd-S2d)SsH", group=""" -1 * Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cd u0 {1,S} {4,D} +1 * Css u0 {2,S} {3,S} {5,S} {6,S} +2 Cdb u0 {1,S} {4,D} 3 CS u0 {1,S} {7,D} 4 Cdd u0 {2,D} {8,D} 5 S2s u0 {1,S} @@ -37818,12 +37818,12 @@ index=-1, label="Cs-C=S(Cds-Cds)SsH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 S2s u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {3,D} +6 Cdb u0 {3,D} 7 S2d u0 {2,D} """, thermo=None, @@ -37837,7 +37837,7 @@ index=-1, label="Cs-CSsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 C u0 {1,S} 3 S2s u0 {1,S} 4 H u0 {1,S} @@ -37854,8 +37854,8 @@ index=1163, label="Cs-CsSsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} 3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -37876,8 +37876,8 @@ index=1164, label="Cs-CdsSsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} 3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -37898,8 +37898,8 @@ index=-1, label="Cs-(Cds-Cd)SsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -37916,12 +37916,12 @@ index=-1, label="Cs-(Cds-Cds)SsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} """, thermo=None, shortDesc="""""", @@ -37934,8 +37934,8 @@ index=-1, label="Cs-(Cds-Cdd)SsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 S2s u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -37952,8 +37952,8 @@ index=-1, label="Cs-(Cds-Cdd-S2d)SsHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 S2s u0 {1,S} 5 H u0 {1,S} @@ -37971,8 +37971,8 @@ index=-1, label="Cs-(Cds-Cdd-Cd)SsHH", group=""" -1 * Cs u0 {2,S} {4,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} +1 * Css u0 {2,S} {4,S} {5,S} {6,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {7,D} 4 S2s u0 {1,S} 5 H u0 {1,S} @@ -37990,7 +37990,7 @@ index=1165, label="Cs-CtSsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Ct u0 {1,S} 3 S2s u0 {1,S} 4 H u0 {1,S} @@ -38012,7 +38012,7 @@ index=1166, label="Cs-CbSsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 Cb u0 {1,S} 3 S2s u0 {1,S} 4 H u0 {1,S} @@ -38034,7 +38034,7 @@ index=1168, label="Cs-C=SSsHH", group=""" -1 * Cs u0 {2,S} {3,S} {4,S} {5,S} +1 * Css u0 {2,S} {3,S} {4,S} {5,S} 2 CS u0 {1,S} {6,D} 3 S2s u0 {1,S} 4 H u0 {1,S} @@ -38213,7 +38213,7 @@ group=""" 1 * O2s u0 {2,S} {3,S} 2 N3s u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -38237,7 +38237,7 @@ label="O2s-CsN3d", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 N3d u0 {1,S} """, thermo=None, @@ -38254,7 +38254,7 @@ 1 * O2s u0 {2,S} {4,S} 2 N3d u0 {1,S} {3,D} 3 O2d u0 {2,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -38278,7 +38278,7 @@ label="O2s-CdN3d", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} +2 Cdb u0 {1,S} 3 N3d u0 {1,S} """, thermo=None, @@ -38292,10 +38292,10 @@ index=1878, label="O2s-(Cd-Cd)(N3dOd)", group=""" -1 Cd u0 {2,S} {4,D} {5,S} +1 Cdb u0 {2,S} {4,D} {5,S} 2 * O2s u0 {1,S} {3,S} 3 N3d u0 {2,S} {6,D} -4 Cd u0 {1,D} +4 Cdb u0 {1,D} 5 R u0 {1,S} 6 O2d u0 {3,D} """, @@ -38321,7 +38321,7 @@ label="O2s-CsN5d", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 N5dc u0 {1,S} """, thermo=None, @@ -38339,7 +38339,7 @@ 2 * O2s u0 {1,S} {5,S} 3 O2d u0 {1,D} 4 O2s u0 {1,S} -5 Cs u0 {2,S} +5 Css u0 {2,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -38363,7 +38363,7 @@ label="O2s-CdN5d", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} +2 Cdb u0 {1,S} 3 N5dc u0 {1,S} """, thermo=None, @@ -38378,11 +38378,11 @@ label="O2s-(Cd-CdHH)(N5dOdOs)", group=""" 1 N5dc u0 {3,S} {4,D} {5,S} -2 Cd u0 {3,S} {6,D} {7,S} +2 Cdb u0 {3,S} {6,D} {7,S} 3 * O2s u0 {1,S} {2,S} 4 O2d u0 {1,D} 5 O2s u0 {1,S} -6 Cd u0 {2,D} +6 Cdb u0 {2,D} 7 R u0 {2,S} """, thermo=ThermoData( @@ -38689,7 +38689,7 @@ label="O2s-CdsH", group=""" 1 * O2s u0 {2,S} {3,S} -2 [Cd,CO] u0 {1,S} +2 [Cdb,CO] u0 {1,S} 3 H u0 {1,S} """, thermo="O2s-(Cds-Cd)H", @@ -38732,7 +38732,7 @@ label="O2s-(Cds-Cd)H", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} +2 Cdb u0 {1,S} {4,D} 3 H u0 {1,S} 4 C u0 {2,D} """, @@ -38760,7 +38760,7 @@ label="O2s-CsH", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 H u0 {1,S} """, thermo=ThermoData( @@ -38874,7 +38874,7 @@ group=""" 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} -3 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} """, thermo="O2s-O2s(Cds-Cd)", shortDesc="""""", @@ -38914,7 +38914,7 @@ label="O2s-O2s(Cds-Cd)", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} +2 Cdb u0 {1,S} {4,D} 3 O2s u0 {1,S} 4 C u0 {2,D} """, @@ -38941,7 +38941,7 @@ group=""" 1 * O2s u0 {2,S} {3,S} 2 O2s u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -39011,7 +39011,7 @@ group=""" 1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} -3 [Cd,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} """, thermo="O2s-(Cds-Cd)(Cds-Cd)", shortDesc="""""", @@ -39041,7 +39041,7 @@ label="O2s-Ct(Cds-Cd)", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} +2 Cdb u0 {1,S} {4,D} 3 Ct u0 {1,S} 4 C u0 {2,D} """, @@ -39058,7 +39058,7 @@ group=""" 1 * O2s u0 {2,S} {3,S} 2 Ct u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} """, thermo="O2s-Cs(Cds-Cd)", shortDesc="""""", @@ -39074,7 +39074,7 @@ 1 * O2s u0 {2,S} {4,S} 2 Ct u0 {1,S} {3,T} 3 N3t u0 {2,T} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -39113,8 +39113,8 @@ label="O2s-CdsCds", group=""" 1 * O2s u0 {2,S} {3,S} -2 [Cd,CO] u0 {1,S} -3 [Cd,CO] u0 {1,S} +2 [Cdb,CO] u0 {1,S} +3 [Cdb,CO] u0 {1,S} """, thermo="O2s-(Cds-Cd)(Cds-Cd)", shortDesc="""""", @@ -39158,7 +39158,7 @@ group=""" 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {5,D} -3 Cd u0 {1,S} {4,D} +3 Cdb u0 {1,S} {4,D} 4 C u0 {3,D} 5 O2d u0 {2,D} """, @@ -39186,8 +39186,8 @@ label="O2s-(Cds-Cd)(Cds-Cd)", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cdb u0 {1,S} +3 Cdb u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -39211,8 +39211,8 @@ label="O2s-CdsCs", group=""" 1 * O2s u0 {2,S} {3,S} -2 [Cd,CO] u0 {1,S} -3 Cs u0 {1,S} +2 [Cdb,CO] u0 {1,S} +3 Css u0 {1,S} """, thermo="O2s-Cs(Cds-Cd)", shortDesc="""""", @@ -39227,7 +39227,7 @@ group=""" 1 * O2s u0 {2,S} {3,S} 2 CO u0 {1,S} {4,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 O2d u0 {2,D} """, thermo=ThermoData( @@ -39254,8 +39254,8 @@ label="O2s-Cs(Cds-Cd)", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 Cs u0 {1,S} +2 Cdb u0 {1,S} {4,D} +3 Css u0 {1,S} 4 C u0 {2,D} """, thermo=ThermoData( @@ -39282,7 +39282,7 @@ label="O2s-CdsCb", group=""" 1 * O2s u0 {2,S} {3,S} -2 [Cd,CO] u0 {1,S} +2 [Cdb,CO] u0 {1,S} 3 Cb u0 {1,S} """, thermo=None, @@ -39313,7 +39313,7 @@ label="O2s-Cb(Cds-Cd)", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} +2 Cdb u0 {1,S} {4,D} 3 Cb u0 {1,S} 4 C u0 {2,D} """, @@ -39329,8 +39329,8 @@ label="O2s-CsCs", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 Css u0 {1,S} +3 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -39356,7 +39356,7 @@ label="O2s-CsCb", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 Cb u0 {1,S} """, thermo=ThermoData( @@ -39406,7 +39406,7 @@ label="O2s-Cs(Cds-S2d)", group=""" 1 * O2s u0 {2,S} {3,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 CS u0 {1,S} {4,D} 4 S2d u0 {3,D} """, @@ -39552,7 +39552,7 @@ label="S2s-CsH", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 H u0 {1,S} """, thermo=ThermoData( @@ -39572,7 +39572,7 @@ label="S2s-CdH", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cd u0 {1,S} +2 Cdb u0 {1,S} 3 H u0 {1,S} """, thermo=ThermoData( @@ -39730,7 +39730,7 @@ group=""" 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -39750,7 +39750,7 @@ group=""" 1 * S2s u0 {2,S} {3,S} 2 S2s u0 {1,S} -3 Cd u0 {1,S} +3 Cdb u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -39845,8 +39845,8 @@ label="S2s-CsCs", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 Css u0 {1,S} +3 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -39865,8 +39865,8 @@ label="S2s-CsCd", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} -3 Cd u0 {1,S} +2 Css u0 {1,S} +3 Cdb u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -39885,7 +39885,7 @@ label="S2s-CsCO", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 CO u0 {1,S} {4,D} 4 O2d u0 {3,D} """, @@ -39906,7 +39906,7 @@ label="S2s-CsCt", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 Ct u0 {1,S} """, thermo=ThermoData( @@ -39926,7 +39926,7 @@ label="S2s-CsCb", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 Cb u0 {1,S} """, thermo=ThermoData( @@ -39946,8 +39946,8 @@ label="S2s-CdCd", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +2 Cdb u0 {1,S} +3 Cdb u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -39966,7 +39966,7 @@ label="S2s-CdCt", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cd u0 {1,S} +2 Cdb u0 {1,S} 3 Ct u0 {1,S} """, thermo=ThermoData( @@ -39986,7 +39986,7 @@ label="S2s-CdCb", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cd u0 {1,S} +2 Cdb u0 {1,S} 3 Cb u0 {1,S} """, thermo=ThermoData( @@ -40066,7 +40066,7 @@ label="S2s-C=SCs", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 CS u0 {1,S} {4,D} 4 S2d u0 {3,D} """, @@ -40130,7 +40130,7 @@ label="S2s-C=SCd", group=""" 1 * S2s u0 {2,S} {3,S} -2 Cd u0 {1,S} +2 Cdb u0 {1,S} 3 CS u0 {1,S} {4,D} 4 S2d u0 {3,D} """, @@ -40242,7 +40242,7 @@ label="N3s-CsHH", group=""" 1 * N3s u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -40306,7 +40306,7 @@ label="N3s-CdHH", group=""" 1 * N3s u0 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} +2 Cdb u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -40348,8 +40348,8 @@ label="N3s-CsCsH", group=""" 1 * N3s u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 Css u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} """, thermo=ThermoData( @@ -40370,7 +40370,7 @@ group=""" 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} """, thermo=ThermoData( @@ -40412,7 +40412,7 @@ group=""" 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 O2d u0 {2,D} """, @@ -40480,7 +40480,7 @@ 1 * N3s u0 {2,S} {4,S} {5,S} 2 Ct u0 {1,S} {3,T} 3 N3t u0 {2,T} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} """, thermo=ThermoData( @@ -40505,10 +40505,10 @@ label="N3s-(CdCd)CsH", group=""" 1 * N3s u0 {2,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} +2 Cdb u0 {1,S} {3,D} {4,S} +3 Cdb u0 {2,D} 4 R u0 {2,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 H u0 {1,S} """, thermo=ThermoData( @@ -40554,9 +40554,9 @@ label="N3s-CsCsCs", group=""" 1 * N3s u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +2 Css u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -40576,8 +40576,8 @@ group=""" 1 * N3s u0 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -40597,8 +40597,8 @@ group=""" 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 O2d u0 {2,D} """, thermo=ThermoData( @@ -40620,7 +40620,7 @@ 1 * N3s u0 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} 3 CO u0 {1,S} {6,D} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 O2d u0 {2,D} 6 O2d u0 {3,D} """, @@ -40666,8 +40666,8 @@ 1 * N3s u0 {2,S} {4,S} {5,S} 2 Ct u0 {1,S} {3,T} 3 N3t u0 {2,T} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -40691,11 +40691,11 @@ label="N3s-(CdCd)CsCs", group=""" 1 * N3s u0 {2,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} +2 Cdb u0 {1,S} {3,D} {4,S} +3 Cdb u0 {2,D} 4 R u0 {2,S} -5 Cs u0 {1,S} -6 Cs u0 {1,S} +5 Css u0 {1,S} +6 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -40761,7 +40761,7 @@ label="N3s-N3sCsH", group=""" 1 * N3s u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 H u0 {1,S} 4 N3s u0 {1,S} """, @@ -40803,7 +40803,7 @@ label="N3s-CsH(N3dOd)", group=""" 1 * N3s u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 H u0 {1,S} 4 N3d u0 {1,S} {5,D} 5 O2d u0 {4,D} @@ -40830,7 +40830,7 @@ label="N3s-CsH(N5dOdOs)", group=""" 1 * N3s u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 H u0 {1,S} 4 N5dc u0 {1,S} {5,D} {6,S} 5 O2d u0 {4,D} @@ -40858,8 +40858,8 @@ label="N3s-(CdCd)HN3s", group=""" 1 * N3s u0 {2,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} +2 Cdb u0 {1,S} {3,D} {4,S} +3 Cdb u0 {2,D} 4 R u0 {2,S} 5 H u0 {1,S} 6 N3s u0 {1,S} @@ -40908,8 +40908,8 @@ group=""" 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -40928,8 +40928,8 @@ label="N3s-CsCsN3s", group=""" 1 * N3s u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 Css u0 {1,S} +3 Css u0 {1,S} 4 N3s u0 {1,S} """, thermo=ThermoData( @@ -40954,8 +40954,8 @@ label="N3s-CsCs(N3dOd)", group=""" 1 * N3s u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 Css u0 {1,S} +3 Css u0 {1,S} 4 N3d u0 {1,S} {5,D} 5 O2d u0 {4,D} """, @@ -40981,8 +40981,8 @@ label="N3s-CsCs(N5dOdOs)", group=""" 1 * N3s u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 Css u0 {1,S} +3 Css u0 {1,S} 4 N5dc u0 {1,S} {5,D} {6,S} 5 O2d u0 {4,D} 6 O2s u0 {4,S} @@ -41010,8 +41010,8 @@ group=""" 1 * N3s u0 {2,S} {3,S} {4,S} 2 N u0 {1,S} -3 Cd u0 {1,S} -4 Cs u0 {1,S} +3 Cdb u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -41030,10 +41030,10 @@ label="N3s-(CdCd)CsN3s", group=""" 1 * N3s u0 {2,S} {5,S} {6,S} -2 Cd u0 {1,S} {3,D} {4,S} -3 Cd u0 {2,D} +2 Cdb u0 {1,S} {3,D} {4,S} +3 Cdb u0 {2,D} 4 R u0 {2,S} -5 Cs u0 {1,S} +5 Css u0 {1,S} 6 N3s u0 {1,S} """, thermo=ThermoData( @@ -41058,7 +41058,7 @@ label="N3s-CsHOs", group=""" 1 * N3s u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 H u0 {1,S} 4 O2s u0 {1,S} """, @@ -41084,8 +41084,8 @@ label="N3s-CsCsOs", group=""" 1 * N3s u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +2 Css u0 {1,S} +3 Css u0 {1,S} 4 O2s u0 {1,S} """, thermo=ThermoData( @@ -41144,7 +41144,7 @@ label="N3d-CdH", group=""" 1 * N3d u0 {2,D} {3,S} -2 [Cd,Cdd] u0 {1,D} +2 [Cdb,Cdd] u0 {1,D} 3 H u0 {1,S} """, thermo=ThermoData( @@ -41244,7 +41244,7 @@ label="N3d-CsR", group=""" 1 * N3d u0 {2,S} {3,D} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 R!H u0 {1,D} """, thermo=ThermoData( @@ -41265,7 +41265,7 @@ group=""" 1 * N3d u0 {2,D} {3,S} 2 O2d u0 {1,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -41284,8 +41284,8 @@ label="N3d-CdCs", group=""" 1 * N3d u0 {2,D} {3,S} -2 [Cd,Cdd] u0 {1,D} -3 Cs u0 {1,S} +2 [Cdb,Cdd] u0 {1,D} +3 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -41305,7 +41305,7 @@ group=""" 1 * N3d u0 {2,D} {3,S} 2 N3d u0 {1,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -41359,7 +41359,7 @@ 1 * N5dc u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 O2s u0 {1,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -41380,7 +41380,7 @@ 1 * N5dc u0 {2,D} {3,S} {4,S} 2 O2d u0 {1,D} 3 O2s u0 {1,S} -4 Cd u0 {1,S} +4 Cdb u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), diff --git a/test/rmgpy/test_data/testing_database/thermo/groups/other.py b/test/rmgpy/test_data/testing_database/thermo/groups/other.py index 93de02a521b..3246c2ddf9f 100644 --- a/test/rmgpy/test_data/testing_database/thermo/groups/other.py +++ b/test/rmgpy/test_data/testing_database/thermo/groups/other.py @@ -52,8 +52,8 @@ group=""" 1 * C u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} {5,D} -3 [Cs,Cd] u0 {1,S} {6,S} -4 [Cs,Cd] u0 {1,S} {7,S} +3 [Css,Cdb] u0 {1,S} {6,S} +4 [Css,Cdb] u0 {1,S} {7,S} 5 O u0 {2,D} 6 C u0 {3,S} 7 C u0 {4,S} @@ -76,7 +76,7 @@ group=""" 1 * C u0 {2,D} {3,S} {4,S} 2 C u0 {1,D} {5,D} -3 [Cs,Cd] u0 {1,S} {6,S} +3 [Css,Cdb] u0 {1,S} {6,S} 4 C u0 {1,S} {7,S} {8,S} {9,S} 5 O u0 {2,D} 6 C u0 {3,S} diff --git a/test/rmgpy/test_data/testing_database/thermo/groups/radical.py b/test/rmgpy/test_data/testing_database/thermo/groups/radical.py index 10761dd4bb2..25a223862d1 100644 --- a/test/rmgpy/test_data/testing_database/thermo/groups/radical.py +++ b/test/rmgpy/test_data/testing_database/thermo/groups/radical.py @@ -47,7 +47,7 @@ index=3, label="CsJ", group=""" -1 * Cs u1 +1 * Css u1 """, thermo="Cs_P", shortDesc="""""", @@ -60,7 +60,7 @@ index=4, label="CH3", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 H u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -81,7 +81,7 @@ index=5, label="Cs_P", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -102,8 +102,8 @@ index=6, label="CsCsJ", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +1 * Css u1 {2,S} {3,S} {4,S} +2 Css u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -118,8 +118,8 @@ index=11, label="CJCOOH", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} -2 Cs u0 {1,S} {3,S} +1 * Css u1 {2,S} {4,S} {5,S} +2 Css u0 {1,S} {3,S} 3 O2s u0 {2,S} {6,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -141,8 +141,8 @@ index=7, label="CCJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Cs u1 {1,S} {6,S} {7,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 * Css u1 {1,S} {6,S} {7,S} 3 H u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -165,8 +165,8 @@ index=8, label="RCCJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Cs u1 {1,S} {6,S} {7,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 * Css u1 {1,S} {6,S} {7,S} 3 C u0 {1,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -189,8 +189,8 @@ index=9, label="Isobutyl", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Cs u1 {1,S} {6,S} {7,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 * Css u1 {1,S} {6,S} {7,S} 3 C u0 {1,S} 4 C u0 {1,S} 5 H u0 {1,S} @@ -213,8 +213,8 @@ index=10, label="Neopentyl", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Cs u1 {1,S} {6,S} {7,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 * Css u1 {1,S} {6,S} {7,S} 3 C u0 {1,S} 4 C u0 {1,S} 5 C u0 {1,S} @@ -237,8 +237,8 @@ index=3047, label="CJC(C)2C=O", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Cs u1 {1,S} {6,S} {7,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 * Css u1 {1,S} {6,S} {7,S} 3 CO u0 {1,S} {8,D} 4 C u0 {1,S} 5 C u0 {1,S} @@ -264,8 +264,8 @@ index=3045, label="CJC(C=O)2C", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Cs u1 {1,S} {6,S} {7,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 * Css u1 {1,S} {6,S} {7,S} 3 CO u0 {1,S} {8,D} 4 CO u0 {1,S} {9,D} 5 C u0 {1,S} @@ -292,11 +292,11 @@ index=3067, label="C=CC(C=O)2CJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Cs u1 {1,S} {6,S} {7,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 * Css u1 {1,S} {6,S} {7,S} 3 CO u0 {1,S} {9,D} 4 CO u0 {1,S} {10,D} -5 Cd u0 {1,S} {8,D} +5 Cdb u0 {1,S} {8,D} 6 H u0 {2,S} 7 H u0 {2,S} 8 C u0 {5,D} @@ -321,10 +321,10 @@ index=3066, label="C=CC(C)(C=O)CJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Cs u1 {1,S} {6,S} {7,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 * Css u1 {1,S} {6,S} {7,S} 3 CO u0 {1,S} {9,D} -4 Cd u0 {1,S} {8,D} +4 Cdb u0 {1,S} {8,D} 5 C u0 {1,S} 6 H u0 {2,S} 7 H u0 {2,S} @@ -349,8 +349,8 @@ index=3017, label="CJC(C)OC", group=""" -1 Cs u0 {2,S} {3,S} {4,S} -2 * Cs u1 {1,S} {5,S} {6,S} +1 Css u0 {2,S} {3,S} {4,S} +2 * Css u1 {1,S} {5,S} {6,S} 3 O2s u0 {1,S} {7,S} 4 C u0 {1,S} 5 H u0 {2,S} @@ -375,8 +375,8 @@ index=3018, label="CJC(C)2O", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Cs u1 {1,S} {6,S} {7,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 * Css u1 {1,S} {6,S} {7,S} 3 C u0 {1,S} 4 C u0 {1,S} 5 O2s u0 {1,S} @@ -401,9 +401,9 @@ index=3031, label="C=CC(C)(O)CJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Cs u1 {1,S} {6,S} {7,S} -3 Cd u0 {1,S} {8,D} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 * Css u1 {1,S} {6,S} {7,S} +3 Cdb u0 {1,S} {8,D} 4 O2s u0 {1,S} 5 C u0 {1,S} 6 H u0 {2,S} @@ -428,10 +428,10 @@ index=3065, label="C=CC(O)(C=O)CJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Cs u1 {1,S} {6,S} {7,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 * Css u1 {1,S} {6,S} {7,S} 3 CO u0 {1,S} {9,D} -4 Cd u0 {1,S} {8,D} +4 Cdb u0 {1,S} {8,D} 5 O2s u0 {1,S} 6 H u0 {2,S} 7 H u0 {2,S} @@ -456,8 +456,8 @@ index=3046, label="CJC(C)(C=O)O", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Cs u1 {1,S} {6,S} {7,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 * Css u1 {1,S} {6,S} {7,S} 3 CO u0 {1,S} {8,D} 4 C u0 {1,S} 5 O2s u0 {1,S} @@ -483,8 +483,8 @@ index=3019, label="CJC(O)2C", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Cs u1 {1,S} {6,S} {7,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 * Css u1 {1,S} {6,S} {7,S} 3 C u0 {1,S} 4 O2s u0 {1,S} 5 O2s u0 {1,S} @@ -509,9 +509,9 @@ index=3032, label="C=CC(O)2CJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Cs u1 {1,S} {6,S} {7,S} -3 Cd u0 {1,S} {8,D} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 * Css u1 {1,S} {6,S} {7,S} +3 Cdb u0 {1,S} {8,D} 4 O2s u0 {1,S} 5 O2s u0 {1,S} 6 H u0 {2,S} @@ -536,8 +536,8 @@ index=3044, label="CJC(C)C=O", group=""" -1 Cs u0 {2,S} {3,S} {4,S} -2 * Cs u1 {1,S} {5,S} {6,S} +1 Css u0 {2,S} {3,S} {4,S} +2 * Css u1 {1,S} {5,S} {6,S} 3 CO u0 {1,S} {7,D} 4 C u0 {1,S} 5 H u0 {2,S} @@ -562,9 +562,9 @@ index=3076, label="CJC(C)C=C=O", group=""" -1 Cs u0 {2,S} {3,S} {5,S} -2 * Cs u1 {1,S} {6,S} {7,S} -3 Cd u0 {1,S} {4,D} +1 Css u0 {2,S} {3,S} {5,S} +2 * Css u1 {1,S} {6,S} {7,S} +3 Cdb u0 {1,S} {4,D} 4 Cdd u0 {3,D} {8,D} 5 C u0 {1,S} 6 H u0 {2,S} @@ -589,7 +589,7 @@ index=12, label="Benzyl_P", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -610,8 +610,8 @@ index=13, label="Allyl_P", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} +1 * Css u1 {2,S} {3,S} {4,S} +2 Cdb u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} """, @@ -631,12 +631,12 @@ index=14, label="C=CC=CCJ", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {6,S} +1 * Css u1 {2,S} {4,S} {5,S} +2 Cdb u0 {1,S} {3,D} +3 Cdb u0 {2,D} {6,S} 4 H u0 {1,S} 5 H u0 {1,S} -6 Cd u0 {3,S} +6 Cdb u0 {3,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -654,9 +654,9 @@ index=15, label="CTCC=CCJ", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {2,D} {6,S} +1 * Css u1 {2,S} {4,S} {5,S} +2 Cdb u0 {1,S} {3,D} +3 Cdb u0 {2,D} {6,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 Ct u0 {3,S} @@ -677,8 +677,8 @@ index=3029, label="C=C(O)CJ", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,S} {6,D} +1 * Css u1 {2,S} {3,S} {4,S} +2 Cdb u0 {1,S} {5,S} {6,D} 3 H u0 {1,S} 4 H u0 {1,S} 5 O2s u0 {2,S} @@ -702,8 +702,8 @@ index=3062, label="C=C(C=O)CJ", group=""" -1 Cd u0 {2,S} {3,S} {4,D} -2 * Cs u1 {1,S} {5,S} {6,S} +1 Cdb u0 {2,S} {3,S} {4,D} +2 * Css u1 {1,S} {5,S} {6,S} 3 CO u0 {1,S} {7,D} 4 C u0 {1,D} 5 H u0 {2,S} @@ -728,8 +728,8 @@ index=3074, label="CJC=C=O", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Css u1 {2,S} {4,S} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} @@ -753,9 +753,9 @@ index=3082, label="C=C(CJ)C=C=O", group=""" -1 Cd u0 {2,S} {3,S} {5,D} -2 * Cs u1 {1,S} {6,S} {7,S} -3 Cd u0 {1,S} {4,D} +1 Cdb u0 {2,S} {3,S} {5,D} +2 * Css u1 {1,S} {6,S} {7,S} +3 Cdb u0 {1,S} {4,D} 4 Cdd u0 {3,D} {8,D} 5 C u0 {1,D} 6 H u0 {2,S} @@ -780,7 +780,7 @@ index=17, label="Propargyl", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -801,7 +801,7 @@ index=3010, label="CJCO", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} {5,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -825,7 +825,7 @@ index=3038, label="CJC=O", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} 3 H u0 {1,S} 4 H u0 {1,S} @@ -849,7 +849,7 @@ index=16, label="C2JC=O", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} {6,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -872,7 +872,7 @@ index=3039, label="CJCC=O", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} +1 * Css u1 {2,S} {4,S} {5,S} 2 C u0 {1,S} {3,S} 3 CO u0 {2,S} {6,D} 4 H u0 {1,S} @@ -897,9 +897,9 @@ index=3075, label="CJCC=C=O", group=""" -1 * Cs u1 {2,S} {5,S} {6,S} +1 * Css u1 {2,S} {5,S} {6,S} 2 C u0 {1,S} {3,S} -3 Cd u0 {2,S} {4,D} +3 Cdb u0 {2,S} {4,D} 4 Cdd u0 {3,D} {7,D} 5 H u0 {1,S} 6 H u0 {1,S} @@ -923,7 +923,7 @@ index=18, label="Cs_S", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} 3 C u0 {1,S} 4 H u0 {1,S} @@ -944,9 +944,9 @@ index=19, label="(Cs)2CsJ", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 * Css u1 {2,S} {3,S} {4,S} +2 Css u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} """, thermo="Cs_S", @@ -960,9 +960,9 @@ index=142, label="cyclopropane", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {3,S} -3 Cs u0 {1,S} {2,S} +1 * Css u1 {2,S} {3,S} {4,S} +2 Css u0 {1,S} {3,S} +3 Css u0 {1,S} {2,S} 4 H u0 {1,S} """, thermo=ThermoData( @@ -981,10 +981,10 @@ index=152, label="bicyclo[1.1.0]butane-secondary", group=""" -1 Cs u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {3,S} {4,S} -3 * Cs u1 {1,S} {2,S} {5,S} -4 Cs u0 {1,S} {2,S} +1 Css u0 {2,S} {3,S} {4,S} +2 Css u0 {1,S} {3,S} {4,S} +3 * Css u1 {1,S} {2,S} {5,S} +4 Css u0 {1,S} {2,S} 5 H u0 {3,S} """, thermo=ThermoData( @@ -1003,11 +1003,11 @@ index=151, label="spiro[2.2]pentane-secondary", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 * Cs u1 {1,S} {3,S} {6,S} -3 Cs u0 {1,S} {2,S} -4 Cs u0 {1,S} {5,S} -5 Cs u0 {1,S} {4,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 * Css u1 {1,S} {3,S} {6,S} +3 Css u0 {1,S} {2,S} +4 Css u0 {1,S} {5,S} +5 Css u0 {1,S} {4,S} 6 H u0 {2,S} """, thermo=ThermoData( @@ -1026,11 +1026,11 @@ index=154, label="bicyclo[2.1.0]pentane-secondary-C3", group=""" -1 Cs u0 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {3,S} {4,S} -3 * Cs u1 {1,S} {2,S} {6,S} -4 Cs u0 {2,S} {5,S} -5 Cs u0 {1,S} {4,S} +1 Css u0 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {3,S} {4,S} +3 * Css u1 {1,S} {2,S} {6,S} +4 Css u0 {2,S} {5,S} +5 Css u0 {1,S} {4,S} 6 H u0 {3,S} """, thermo=ThermoData( @@ -1049,11 +1049,11 @@ index=185, label="bicyclo[2.1.0]pent-2-ene-C5", group=""" -1 Cs u0 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {3,S} {4,S} -3 * Cs u1 {1,S} {2,S} {6,S} -4 Cd u0 {2,S} {5,D} -5 Cd u0 {1,S} {4,D} +1 Css u0 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {3,S} {4,S} +3 * Css u1 {1,S} {2,S} {6,S} +4 Cdb u0 {2,S} {5,D} +5 Cdb u0 {1,S} {4,D} 6 H u0 {3,S} """, thermo=ThermoData( @@ -1072,12 +1072,12 @@ index=190, label="tricyclo[2.1.1.0(1,4)]hex-2-ene-C5", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 * Cs u1 {1,S} {2,S} {7,S} +1 Css u0 {2,S} {3,S} {4,S} {6,S} +2 Css u0 {1,S} {3,S} {4,S} {5,S} +3 * Css u1 {1,S} {2,S} {7,S} 4 C u0 {1,S} {2,S} -5 Cd u0 {2,S} {6,D} -6 Cd u0 {1,S} {5,D} +5 Cdb u0 {2,S} {6,D} +6 Cdb u0 {1,S} {5,D} 7 H u0 {3,S} """, thermo=ThermoData( @@ -1096,9 +1096,9 @@ index=197, label="tricyclo[1.1.1.0(1,3)]pentane-C2", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 * Cs u1 {1,S} {2,S} {6,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {3,S} {4,S} {5,S} +3 * Css u1 {1,S} {2,S} {6,S} 4 C u0 {1,S} {2,S} 5 C u0 {1,S} {2,S} 6 H u0 {3,S} @@ -1119,12 +1119,12 @@ index=157, label="bicyclo[3.1.0]hexane-C3", group=""" -1 Cs u0 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {3,S} {4,S} -3 * Cs u1 {1,S} {2,S} {7,S} -4 Cs u0 {2,S} {6,S} -5 Cs u0 {1,S} {6,S} -6 Cs u0 {4,S} {5,S} +1 Css u0 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {3,S} {4,S} +3 * Css u1 {1,S} {2,S} {7,S} +4 Css u0 {2,S} {6,S} +5 Css u0 {1,S} {6,S} +6 Css u0 {4,S} {5,S} 7 H u0 {3,S} """, thermo=ThermoData( @@ -1143,9 +1143,9 @@ index=202, label="tricyclo[2.1.1.0(1,4)]hexane-C5", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 * Cs u1 {1,S} {2,S} {7,S} +1 Css u0 {2,S} {3,S} {4,S} {6,S} +2 Css u0 {1,S} {3,S} {4,S} {5,S} +3 * Css u1 {1,S} {2,S} {7,S} 4 C u0 {1,S} {2,S} 5 C u0 {2,S} {6,S} 6 C u0 {1,S} {5,S} @@ -1167,9 +1167,9 @@ index=172, label="bicyclo[4.1.0]heptane-C3-7", group=""" -1 Cs u0 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {3,S} {4,S} -3 * Cs u1 {1,S} {2,S} {8,S} +1 Css u0 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {3,S} {4,S} +3 * Css u1 {1,S} {2,S} {8,S} 4 C u0 {2,S} {6,S} 5 C u0 {1,S} {7,S} 6 C u0 {4,S} {7,S} @@ -1192,9 +1192,9 @@ index=172, label="bicyclo[4.1.0]heptane-C3-7", group=""" -1 Cs u0 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {3,S} {4,S} -3 * Cs u1 {1,S} {2,S} {8,S} +1 Css u0 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {3,S} {4,S} +3 * Css u1 {1,S} {2,S} {8,S} 4 C u0 {2,S} {6,S} 5 C u0 {1,S} {7,S} 6 C u0 {4,S} {7,S} @@ -1217,9 +1217,9 @@ index=209, label="tricyclo[3.1.1.0(1,5)]heptane-C6", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cs u0 {1,S} {3,S} {4,S} {5,S} -3 * Cs u1 {1,S} {2,S} {8,S} +1 Css u0 {2,S} {3,S} {4,S} {6,S} +2 Css u0 {1,S} {3,S} {4,S} {5,S} +3 * Css u1 {1,S} {2,S} {8,S} 4 C u0 {1,S} {2,S} 5 C u0 {2,S} {7,S} 6 C u0 {1,S} {7,S} @@ -1242,9 +1242,9 @@ index=211, label="tricyclo[2.2.1.0(1,4)]heptane-C7", group=""" -1 Cs u0 {2,S} {3,S} {5,S} {7,S} -2 Cs u0 {1,S} {3,S} {4,S} {6,S} -3 * Cs u1 {1,S} {2,S} {8,S} +1 Css u0 {2,S} {3,S} {5,S} {7,S} +2 Css u0 {1,S} {3,S} {4,S} {6,S} +3 * Css u1 {1,S} {2,S} {8,S} 4 C u0 {2,S} {5,S} 5 C u0 {1,S} {4,S} 6 C u0 {2,S} {7,S} @@ -1267,10 +1267,10 @@ index=143, label="cyclobutane", group=""" -1 * Cs u1 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {4,S} -3 Cs u0 {1,S} {4,S} -4 Cs u0 {2,S} {3,S} +1 * Css u1 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {4,S} +3 Css u0 {1,S} {4,S} +4 Css u0 {2,S} {3,S} 5 H u0 {1,S} """, thermo=ThermoData( @@ -1289,11 +1289,11 @@ index=153, label="bicyclo[2.1.0]pentane-secondary-C4", group=""" -1 Cs u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {4,S} {5,S} -3 * Cs u1 {1,S} {5,S} {6,S} -4 Cs u0 {1,S} {2,S} -5 Cs u0 {2,S} {3,S} +1 Css u0 {2,S} {3,S} {4,S} +2 Css u0 {1,S} {4,S} {5,S} +3 * Css u1 {1,S} {5,S} {6,S} +4 Css u0 {1,S} {2,S} +5 Css u0 {2,S} {3,S} 6 H u0 {3,S} """, thermo=ThermoData( @@ -1312,12 +1312,12 @@ index=158, label="bicyclo[2.2.0]hexane-secondary", group=""" -1 Cs u0 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {4,S} {6,S} -3 * Cs u1 {1,S} {4,S} {7,S} -4 Cs u0 {2,S} {3,S} -5 Cs u0 {1,S} {6,S} -6 Cs u0 {2,S} {5,S} +1 Css u0 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {4,S} {6,S} +3 * Css u1 {1,S} {4,S} {7,S} +4 Css u0 {2,S} {3,S} +5 Css u0 {1,S} {6,S} +6 Css u0 {2,S} {5,S} 7 H u0 {3,S} """, thermo=ThermoData( @@ -1336,13 +1336,13 @@ index=161, label="bicyclo[3.2.0]heptane-C5-6", group=""" -1 Cs u0 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {4,S} {6,S} -3 * Cs u1 {1,S} {4,S} {8,S} -4 Cs u0 {2,S} {3,S} -5 Cs u0 {1,S} {7,S} -6 Cs u0 {2,S} {7,S} -7 Cs u0 {5,S} {6,S} +1 Css u0 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {4,S} {6,S} +3 * Css u1 {1,S} {4,S} {8,S} +4 Css u0 {2,S} {3,S} +5 Css u0 {1,S} {7,S} +6 Css u0 {2,S} {7,S} +7 Css u0 {5,S} {6,S} 8 H u0 {3,S} """, thermo=ThermoData( @@ -1361,11 +1361,11 @@ index=210, label="tricyclo[2.2.1.0(1,4)]heptane-C2", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cs u0 {1,S} {4,S} {5,S} {7,S} -3 * Cs u1 {1,S} {5,S} {8,S} +1 Css u0 {2,S} {3,S} {4,S} {6,S} +2 Css u0 {1,S} {4,S} {5,S} {7,S} +3 * Css u1 {1,S} {5,S} {8,S} 4 C u0 {1,S} {2,S} -5 Cs u0 {2,S} {3,S} +5 Css u0 {2,S} {3,S} 6 C u0 {1,S} {7,S} 7 C u0 {2,S} {6,S} 8 H u0 {3,S} @@ -1386,10 +1386,10 @@ index=177, label="bicyclo[4.2.0]octane-C4-7", group=""" -1 Cs u0 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {4,S} {6,S} -3 * Cs u1 {1,S} {4,S} {9,S} -4 Cs u0 {2,S} {3,S} +1 Css u0 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {4,S} {6,S} +3 * Css u1 {1,S} {4,S} {9,S} +4 Css u0 {2,S} {3,S} 5 C u0 {1,S} {8,S} 6 C u0 {2,S} {7,S} 7 C u0 {6,S} {8,S} @@ -1412,10 +1412,10 @@ index=23, label="CCJCOOH", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} -2 Cs u0 {1,S} {3,S} +1 * Css u1 {2,S} {4,S} {5,S} +2 Css u0 {1,S} {3,S} 3 O2s u0 {2,S} {6,S} -4 Cs u0 {1,S} +4 Css u0 {1,S} 5 H u0 {1,S} 6 O2s u0 {3,S} """, @@ -1435,11 +1435,11 @@ index=179, label="cyclopentene-4", group=""" -1 * Cs u1 {2,S} {3,S} {6,S} -2 Cs u0 {1,S} {5,S} -3 Cs u0 {1,S} {4,S} -4 Cd u0 {3,S} {5,D} -5 Cd u0 {2,S} {4,D} +1 * Css u1 {2,S} {3,S} {6,S} +2 Css u0 {1,S} {5,S} +3 Css u0 {1,S} {4,S} +4 Cdb u0 {3,S} {5,D} +5 Cdb u0 {2,S} {4,D} 6 H u0 {1,S} """, thermo=ThermoData( @@ -1458,12 +1458,12 @@ index=188, label="bicyclo[2.1.1]hex-2-ene-C5", group=""" -1 Cs u0 {3,S} {4,S} {6,S} -2 Cs u0 {3,S} {4,S} {5,S} -3 * Cs u1 {1,S} {2,S} {7,S} +1 Css u0 {3,S} {4,S} {6,S} +2 Css u0 {3,S} {4,S} {5,S} +3 * Css u1 {1,S} {2,S} {7,S} 4 C u0 {1,S} {2,S} -5 Cd u0 {2,S} {6,D} -6 Cd u0 {1,S} {5,D} +5 Cdb u0 {2,S} {6,D} +6 Cdb u0 {1,S} {5,D} 7 H u0 {3,S} """, thermo=ThermoData( @@ -1482,9 +1482,9 @@ index=196, label="bicyclo[1.1.1]pentane-C2", group=""" -1 Cs u0 {3,S} {4,S} {5,S} -2 Cs u0 {3,S} {4,S} {5,S} -3 * Cs u1 {1,S} {2,S} {6,S} +1 Css u0 {3,S} {4,S} {5,S} +2 Css u0 {3,S} {4,S} {5,S} +3 * Css u1 {1,S} {2,S} {6,S} 4 C u0 {1,S} {2,S} 5 C u0 {1,S} {2,S} 6 H u0 {3,S} @@ -1505,12 +1505,12 @@ index=155, label="bicyclo[3.1.0]hexane-C5-2", group=""" -1 Cs u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {4,S} {5,S} -3 * Cs u1 {1,S} {6,S} {7,S} -4 Cs u0 {1,S} {2,S} -5 Cs u0 {2,S} {6,S} -6 Cs u0 {3,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} +2 Css u0 {1,S} {4,S} {5,S} +3 * Css u1 {1,S} {6,S} {7,S} +4 Css u0 {1,S} {2,S} +5 Css u0 {2,S} {6,S} +6 Css u0 {3,S} {5,S} 7 H u0 {3,S} """, thermo=ThermoData( @@ -1529,12 +1529,12 @@ index=156, label="bicyclo[3.1.0]hexane-C5-3", group=""" -1 Cs u0 {2,S} {4,S} {5,S} {7,S} -2 Cs u0 {1,S} {4,S} {6,S} -3 * Cs u1 {5,S} {6,S} {8,S} -4 Cs u0 {1,S} {2,S} -5 Cs u0 {1,S} {3,S} -6 Cs u0 {2,S} {3,S} +1 Css u0 {2,S} {4,S} {5,S} {7,S} +2 Css u0 {1,S} {4,S} {6,S} +3 * Css u1 {5,S} {6,S} {8,S} +4 Css u0 {1,S} {2,S} +5 Css u0 {1,S} {3,S} +6 Css u0 {2,S} {3,S} 7 H u0 {1,S} 8 H u0 {3,S} """, @@ -1554,12 +1554,12 @@ index=199, label="bicyclo[2.1.1]hexane-C2", group=""" -1 Cs u0 {3,S} {4,S} {5,S} -2 Cs u0 {4,S} {5,S} {6,S} -3 * Cs u1 {1,S} {6,S} {7,S} +1 Css u0 {3,S} {4,S} {5,S} +2 Css u0 {4,S} {5,S} {6,S} +3 * Css u1 {1,S} {6,S} {7,S} 4 C u0 {1,S} {2,S} 5 C u0 {1,S} {2,S} -6 Cs u0 {2,S} {3,S} +6 Css u0 {2,S} {3,S} 7 H u0 {3,S} """, thermo=ThermoData( @@ -1578,12 +1578,12 @@ index=201, label="tricyclo[2.1.1.0(1,4)]hexane-C2", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 * Cs u1 {1,S} {6,S} {7,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 * Css u1 {1,S} {6,S} {7,S} 4 C u0 {1,S} {2,S} 5 C u0 {1,S} {2,S} -6 Cs u0 {2,S} {3,S} +6 Css u0 {2,S} {3,S} 7 H u0 {3,S} """, thermo=ThermoData( @@ -1602,9 +1602,9 @@ index=200, label="bicyclo[2.1.1]hexane-C5", group=""" -1 Cs u0 {3,S} {4,S} {6,S} -2 Cs u0 {3,S} {4,S} {5,S} -3 * Cs u1 {1,S} {2,S} {7,S} +1 Css u0 {3,S} {4,S} {6,S} +2 Css u0 {3,S} {4,S} {5,S} +3 * Css u1 {1,S} {2,S} {7,S} 4 C u0 {1,S} {2,S} 5 C u0 {2,S} {6,S} 6 C u0 {1,S} {5,S} @@ -1626,13 +1626,13 @@ index=140, label="7-norbornyl", group=""" -1 Cs u0 {3,S} {4,S} {7,S} -2 Cs u0 {3,S} {5,S} {6,S} -3 * Cs u1 {1,S} {2,S} {8,S} -4 Cs u0 {1,S} {5,S} -5 Cs u0 {2,S} {4,S} -6 Cs u0 {2,S} {7,S} -7 Cs u0 {1,S} {6,S} +1 Css u0 {3,S} {4,S} {7,S} +2 Css u0 {3,S} {5,S} {6,S} +3 * Css u1 {1,S} {2,S} {8,S} +4 Css u0 {1,S} {5,S} +5 Css u0 {2,S} {4,S} +6 Css u0 {2,S} {7,S} +7 Css u0 {1,S} {6,S} 8 H u0 {3,S} """, thermo=ThermoData( @@ -1651,13 +1651,13 @@ index=141, label="2-norbornyl", group=""" -1 Cs u0 {2,S} {4,S} {6,S} {8,S} -2 * Cs u1 {1,S} {5,S} {9,S} -3 Cs u0 {4,S} {5,S} {7,S} -4 Cs u0 {1,S} {3,S} -5 Cs u0 {2,S} {3,S} -6 Cs u0 {1,S} {7,S} -7 Cs u0 {3,S} {6,S} +1 Css u0 {2,S} {4,S} {6,S} {8,S} +2 * Css u1 {1,S} {5,S} {9,S} +3 Css u0 {4,S} {5,S} {7,S} +4 Css u0 {1,S} {3,S} +5 Css u0 {2,S} {3,S} +6 Css u0 {1,S} {7,S} +7 Css u0 {3,S} {6,S} 8 H u0 {1,S} 9 H u0 {2,S} """, @@ -1677,13 +1677,13 @@ index=150, label="cycloheptane", group=""" -1 * Cs u1 {2,S} {3,S} {8,S} -2 Cs u0 {1,S} {4,S} -3 Cs u0 {1,S} {5,S} -4 Cs u0 {2,S} {6,S} -5 Cs u0 {3,S} {7,S} -6 Cs u0 {4,S} {7,S} -7 Cs u0 {5,S} {6,S} +1 * Css u1 {2,S} {3,S} {8,S} +2 Css u0 {1,S} {4,S} +3 Css u0 {1,S} {5,S} +4 Css u0 {2,S} {6,S} +5 Css u0 {3,S} {7,S} +6 Css u0 {4,S} {7,S} +7 Css u0 {5,S} {6,S} 8 H u0 {1,S} """, thermo=ThermoData( @@ -1702,13 +1702,13 @@ index=159, label="bicyclo[3.2.0]heptane-C5-2", group=""" -1 Cs u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {5,S} {6,S} -3 * Cs u1 {1,S} {7,S} {8,S} -4 Cs u0 {1,S} {5,S} -5 Cs u0 {2,S} {4,S} -6 Cs u0 {2,S} {7,S} -7 Cs u0 {3,S} {6,S} +1 Css u0 {2,S} {3,S} {4,S} +2 Css u0 {1,S} {5,S} {6,S} +3 * Css u1 {1,S} {7,S} {8,S} +4 Css u0 {1,S} {5,S} +5 Css u0 {2,S} {4,S} +6 Css u0 {2,S} {7,S} +7 Css u0 {3,S} {6,S} 8 H u0 {3,S} """, thermo=ThermoData( @@ -1727,13 +1727,13 @@ index=160, label="bicyclo[3.2.0]heptane-C5-3", group=""" -1 Cs u0 {2,S} {5,S} {6,S} -2 Cs u0 {1,S} {4,S} {7,S} -3 * Cs u1 {4,S} {5,S} {8,S} -4 Cs u0 {2,S} {3,S} -5 Cs u0 {1,S} {3,S} -6 Cs u0 {1,S} {7,S} -7 Cs u0 {2,S} {6,S} +1 Css u0 {2,S} {5,S} {6,S} +2 Css u0 {1,S} {4,S} {7,S} +3 * Css u1 {4,S} {5,S} {8,S} +4 Css u0 {2,S} {3,S} +5 Css u0 {1,S} {3,S} +6 Css u0 {1,S} {7,S} +7 Css u0 {2,S} {6,S} 8 H u0 {3,S} """, thermo=ThermoData( @@ -1752,12 +1752,12 @@ index=170, label="bicyclo[4.1.0]heptane-C6-2", group=""" -1 Cs u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {4,S} {5,S} -3 * Cs u1 {1,S} {6,S} {8,S} +1 Css u0 {2,S} {3,S} {4,S} +2 Css u0 {1,S} {4,S} {5,S} +3 * Css u1 {1,S} {6,S} {8,S} 4 C u0 {1,S} {2,S} 5 C u0 {2,S} {7,S} -6 Cs u0 {3,S} {7,S} +6 Css u0 {3,S} {7,S} 7 C u0 {5,S} {6,S} 8 H u0 {3,S} """, @@ -1777,13 +1777,13 @@ index=171, label="bicyclo[4.1.0]heptane-C6-3", group=""" -1 Cs u0 {2,S} {4,S} {5,S} -2 Cs u0 {1,S} {4,S} {6,S} -3 * Cs u1 {5,S} {7,S} {8,S} +1 Css u0 {2,S} {4,S} {5,S} +2 Css u0 {1,S} {4,S} {6,S} +3 * Css u1 {5,S} {7,S} {8,S} 4 C u0 {1,S} {2,S} -5 Cs u0 {1,S} {3,S} +5 Css u0 {1,S} {3,S} 6 C u0 {2,S} {7,S} -7 Cs u0 {3,S} {6,S} +7 Css u0 {3,S} {6,S} 8 H u0 {3,S} """, thermo=ThermoData( @@ -1802,12 +1802,12 @@ index=170, label="bicyclo[4.1.0]heptane-C6-2", group=""" -1 Cs u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {4,S} {5,S} -3 * Cs u1 {1,S} {6,S} {8,S} +1 Css u0 {2,S} {3,S} {4,S} +2 Css u0 {1,S} {4,S} {5,S} +3 * Css u1 {1,S} {6,S} {8,S} 4 C u0 {1,S} {2,S} 5 C u0 {2,S} {7,S} -6 Cs u0 {3,S} {7,S} +6 Css u0 {3,S} {7,S} 7 C u0 {5,S} {6,S} 8 H u0 {3,S} """, @@ -1827,13 +1827,13 @@ index=171, label="bicyclo[4.1.0]heptane-C6-3", group=""" -1 Cs u0 {2,S} {4,S} {5,S} -2 Cs u0 {1,S} {4,S} {6,S} -3 * Cs u1 {5,S} {7,S} {8,S} +1 Css u0 {2,S} {4,S} {5,S} +2 Css u0 {1,S} {4,S} {6,S} +3 * Css u1 {5,S} {7,S} {8,S} 4 C u0 {1,S} {2,S} -5 Cs u0 {1,S} {3,S} +5 Css u0 {1,S} {3,S} 6 C u0 {2,S} {7,S} -7 Cs u0 {3,S} {6,S} +7 Css u0 {3,S} {6,S} 8 H u0 {3,S} """, thermo=ThermoData( @@ -1852,13 +1852,13 @@ index=204, label="bicyclo[3.1.1]heptane-C2", group=""" -1 Cs u0 {3,S} {4,S} {5,S} -2 Cs u0 {4,S} {5,S} {6,S} -3 * Cs u1 {1,S} {7,S} {8,S} +1 Css u0 {3,S} {4,S} {5,S} +2 Css u0 {4,S} {5,S} {6,S} +3 * Css u1 {1,S} {7,S} {8,S} 4 C u0 {1,S} {2,S} 5 C u0 {1,S} {2,S} 6 C u0 {2,S} {7,S} -7 Cs u0 {3,S} {6,S} +7 Css u0 {3,S} {6,S} 8 H u0 {3,S} """, thermo=ThermoData( @@ -1877,13 +1877,13 @@ index=207, label="tricyclo[3.1.1.0(1,5)]heptane-C2", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 * Cs u1 {1,S} {7,S} {8,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 * Css u1 {1,S} {7,S} {8,S} 4 C u0 {1,S} {2,S} 5 C u0 {1,S} {2,S} 6 C u0 {2,S} {7,S} -7 Cs u0 {3,S} {6,S} +7 Css u0 {3,S} {6,S} 8 H u0 {3,S} """, thermo=ThermoData( @@ -1902,13 +1902,13 @@ index=205, label="bicyclo[3.1.1]heptane-C3", group=""" -1 Cs u0 {4,S} {5,S} {7,S} -2 Cs u0 {4,S} {5,S} {6,S} -3 * Cs u1 {6,S} {7,S} {8,S} +1 Css u0 {4,S} {5,S} {7,S} +2 Css u0 {4,S} {5,S} {6,S} +3 * Css u1 {6,S} {7,S} {8,S} 4 C u0 {1,S} {2,S} 5 C u0 {1,S} {2,S} -6 Cs u0 {2,S} {3,S} -7 Cs u0 {1,S} {3,S} +6 Css u0 {2,S} {3,S} +7 Css u0 {1,S} {3,S} 8 H u0 {3,S} """, thermo=ThermoData( @@ -1927,13 +1927,13 @@ index=208, label="tricyclo[3.1.1.0(1,5)]heptane-C3", group=""" -1 Cs u0 {2,S} {4,S} {5,S} {7,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} -3 * Cs u1 {6,S} {7,S} {8,S} +1 Css u0 {2,S} {4,S} {5,S} {7,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} +3 * Css u1 {6,S} {7,S} {8,S} 4 C u0 {1,S} {2,S} 5 C u0 {1,S} {2,S} -6 Cs u0 {2,S} {3,S} -7 Cs u0 {1,S} {3,S} +6 Css u0 {2,S} {3,S} +7 Css u0 {1,S} {3,S} 8 H u0 {3,S} """, thermo=ThermoData( @@ -1952,9 +1952,9 @@ index=206, label="bicyclo[3.1.1]heptane-C6", group=""" -1 Cs u0 {3,S} {4,S} {6,S} -2 Cs u0 {3,S} {4,S} {5,S} -3 * Cs u1 {1,S} {2,S} {8,S} +1 Css u0 {3,S} {4,S} {6,S} +2 Css u0 {3,S} {4,S} {5,S} +3 * Css u1 {1,S} {2,S} {8,S} 4 C u0 {1,S} {2,S} 5 C u0 {2,S} {7,S} 6 C u0 {1,S} {7,S} @@ -1977,13 +1977,13 @@ index=173, label="octahydro-pentalene-C5-2", group=""" -1 Cs u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {5,S} {6,S} -3 * Cs u1 {1,S} {7,S} {9,S} +1 Css u0 {2,S} {3,S} {4,S} +2 Css u0 {1,S} {5,S} {6,S} +3 * Css u1 {1,S} {7,S} {9,S} 4 C u0 {1,S} {8,S} 5 C u0 {2,S} {7,S} 6 C u0 {2,S} {8,S} -7 Cs u0 {3,S} {5,S} +7 Css u0 {3,S} {5,S} 8 C u0 {4,S} {6,S} 9 H u0 {3,S} """, @@ -2003,11 +2003,11 @@ index=174, label="octahydro-pentalene-C5-3", group=""" -1 Cs u0 {2,S} {4,S} {6,S} -2 Cs u0 {1,S} {5,S} {7,S} -3 * Cs u1 {4,S} {5,S} {9,S} -4 Cs u0 {1,S} {3,S} -5 Cs u0 {2,S} {3,S} +1 Css u0 {2,S} {4,S} {6,S} +2 Css u0 {1,S} {5,S} {7,S} +3 * Css u1 {4,S} {5,S} {9,S} +4 Css u0 {1,S} {3,S} +5 Css u0 {2,S} {3,S} 6 C u0 {1,S} {8,S} 7 C u0 {2,S} {8,S} 8 C u0 {6,S} {7,S} @@ -2029,13 +2029,13 @@ index=175, label="bicyclo[4.2.0]octane-C6-2", group=""" -1 Cs u0 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {5,S} {6,S} -3 * Cs u1 {1,S} {7,S} {9,S} +1 Css u0 {2,S} {3,S} {4,S} +2 Css u0 {1,S} {5,S} {6,S} +3 * Css u1 {1,S} {7,S} {9,S} 4 C u0 {1,S} {5,S} 5 C u0 {2,S} {4,S} 6 C u0 {2,S} {8,S} -7 Cs u0 {3,S} {8,S} +7 Css u0 {3,S} {8,S} 8 C u0 {6,S} {7,S} 9 H u0 {3,S} """, @@ -2055,14 +2055,14 @@ index=176, label="bicyclo[4.2.0]octane-C6-3", group=""" -1 Cs u0 {2,S} {4,S} {6,S} -2 Cs u0 {1,S} {5,S} {7,S} -3 * Cs u1 {4,S} {8,S} {9,S} -4 Cs u0 {1,S} {3,S} +1 Css u0 {2,S} {4,S} {6,S} +2 Css u0 {1,S} {5,S} {7,S} +3 * Css u1 {4,S} {8,S} {9,S} +4 Css u0 {1,S} {3,S} 5 C u0 {2,S} {6,S} 6 C u0 {1,S} {5,S} 7 C u0 {2,S} {8,S} -8 Cs u0 {3,S} {7,S} +8 Css u0 {3,S} {7,S} 9 H u0 {3,S} """, thermo=ThermoData( @@ -2081,10 +2081,10 @@ index=213, label="bicyclo[2.2.2]octane-C2", group=""" -1 Cs u0 {3,S} {5,S} {6,S} -2 Cs u0 {4,S} {7,S} {8,S} -3 * Cs u1 {1,S} {4,S} {9,S} -4 Cs u0 {2,S} {3,S} +1 Css u0 {3,S} {5,S} {6,S} +2 Css u0 {4,S} {7,S} {8,S} +3 * Css u1 {1,S} {4,S} {9,S} +4 Css u0 {2,S} {3,S} 5 C u0 {1,S} {7,S} 6 C u0 {1,S} {8,S} 7 C u0 {2,S} {5,S} @@ -2107,10 +2107,10 @@ index=214, label="tricyclo[2.2.2.0(1,4)]octane-C2", group=""" -1 Cs u0 {2,S} {3,S} {5,S} {6,S} -2 Cs u0 {1,S} {4,S} {7,S} {8,S} -3 * Cs u1 {1,S} {4,S} {9,S} -4 Cs u0 {2,S} {3,S} +1 Css u0 {2,S} {3,S} {5,S} {6,S} +2 Css u0 {1,S} {4,S} {7,S} {8,S} +3 * Css u1 {1,S} {4,S} {9,S} +4 Css u0 {2,S} {3,S} 5 C u0 {1,S} {7,S} 6 C u0 {1,S} {8,S} 7 C u0 {2,S} {5,S} @@ -2133,9 +2133,9 @@ index=20, label="CCJC", group=""" -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 * Cs u1 {1,S} {2,S} {10,S} +1 Css u0 {3,S} {4,S} {5,S} {6,S} +2 Css u0 {3,S} {7,S} {8,S} {9,S} +3 * Css u1 {1,S} {2,S} {10,S} 4 H u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} @@ -2160,9 +2160,9 @@ index=21, label="RCCJC", group=""" -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 * Cs u1 {1,S} {2,S} {10,S} +1 Css u0 {3,S} {4,S} {5,S} {6,S} +2 Css u0 {3,S} {7,S} {8,S} {9,S} +3 * Css u1 {1,S} {2,S} {10,S} 4 C u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} @@ -2187,9 +2187,9 @@ index=22, label="RCCJCC", group=""" -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 Cs u0 {3,S} {7,S} {8,S} {9,S} -3 * Cs u1 {1,S} {2,S} {10,S} +1 Css u0 {3,S} {4,S} {5,S} {6,S} +2 Css u0 {3,S} {7,S} {8,S} {9,S} +3 * Css u1 {1,S} {2,S} {10,S} 4 C u0 {1,S} 5 H u0 {1,S} 6 H u0 {1,S} @@ -2214,9 +2214,9 @@ index=215, label="cyclopentane", group=""" -1 Cs u0 {3,S} {4,S} {6,S} {7,S} -2 Cs u0 {3,S} {5,S} {8,S} {9,S} -3 * Cs u1 {1,S} {2,S} {10,S} +1 Css u0 {3,S} {4,S} {6,S} {7,S} +2 Css u0 {3,S} {5,S} {8,S} {9,S} +3 * Css u1 {1,S} {2,S} {10,S} 4 C u0 {1,S} {5,S} 5 C u0 {2,S} {4,S} 6 H u0 {1,S} @@ -2241,9 +2241,9 @@ index=216, label="cyclohexane", group=""" -1 Cs u0 {3,S} {4,S} {7,S} {8,S} -2 Cs u0 {3,S} {5,S} {9,S} {10,S} -3 * Cs u1 {1,S} {2,S} {11,S} +1 Css u0 {3,S} {4,S} {7,S} {8,S} +2 Css u0 {3,S} {5,S} {9,S} {10,S} +3 * Css u1 {1,S} {2,S} {11,S} 4 C u0 {1,S} {6,S} 5 C u0 {2,S} {6,S} 6 C u0 {4,S} {5,S} @@ -2269,7 +2269,7 @@ index=24, label="Benzyl_S", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} 3 C u0 {1,S} 4 H u0 {1,S} @@ -2290,11 +2290,11 @@ index=26, label="Indenyl", group=""" -1 * Cs u1 {2,S} {3,S} {6,S} +1 * Css u1 {2,S} {3,S} {6,S} 2 Cb u0 {1,S} {4,B} -3 Cd u0 {1,S} {5,D} +3 Cdb u0 {1,S} {5,D} 4 Cb u0 {2,B} {5,S} -5 Cd u0 {3,D} {4,S} +5 Cdb u0 {3,D} {4,S} 6 H u0 {1,S} """, thermo=ThermoData( @@ -2313,9 +2313,9 @@ index=25, label="Allyl_S", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} +1 * Css u1 {2,S} {3,S} {4,S} +2 Cdb u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} """, thermo=ThermoData( @@ -2334,10 +2334,10 @@ index=147, label="cyclobutene-allyl", group=""" -1 * Cs u1 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {4,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {2,S} {3,D} +1 * Css u1 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {4,S} +3 Cdb u0 {1,S} {4,D} +4 Cdb u0 {2,S} {3,D} 5 H u0 {1,S} """, thermo=ThermoData( @@ -2356,11 +2356,11 @@ index=148, label="cyclopentene-allyl", group=""" -1 * Cs u1 {2,S} {3,S} {6,S} -2 Cs u0 {1,S} {4,S} -3 Cd u0 {1,S} {5,D} +1 * Css u1 {2,S} {3,S} {6,S} +2 Css u0 {1,S} {4,S} +3 Cdb u0 {1,S} {5,D} 4 C u0 {2,S} {5,S} -5 Cd u0 {3,D} {4,S} +5 Cdb u0 {3,D} {4,S} 6 H u0 {1,S} """, thermo=ThermoData( @@ -2379,11 +2379,11 @@ index=149, label="cyclohexene-allyl", group=""" -1 * Cs u1 {2,S} {3,S} {7,S} -2 Cs u0 {1,S} {4,S} -3 Cd u0 {1,S} {5,D} +1 * Css u1 {2,S} {3,S} {7,S} +2 Css u0 {1,S} {4,S} +3 Cdb u0 {1,S} {5,D} 4 C u0 {2,S} {6,S} -5 Cd u0 {3,D} {6,S} +5 Cdb u0 {3,D} {6,S} 6 C u0 {4,S} {5,S} 7 H u0 {1,S} """, @@ -2403,10 +2403,10 @@ index=3033, label="C=CCJC(O)C=C", group=""" -1 * Cs u1 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {4,S} {6,S} -3 Cd u0 {1,S} {8,D} -4 Cd u0 {2,S} {7,D} +1 * Css u1 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {4,S} {6,S} +3 Cdb u0 {1,S} {8,D} +4 Cdb u0 {2,S} {7,D} 5 H u0 {1,S} 6 O2s u0 {2,S} 7 C u0 {4,D} @@ -2430,9 +2430,9 @@ index=27, label="C=CCJC=C", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cd u0 {1,S} +1 * Css u1 {2,S} {3,S} {4,S} +2 Cdb u0 {1,S} +3 Cdb u0 {1,S} 4 H u0 {1,S} """, thermo=ThermoData( @@ -2451,9 +2451,9 @@ index=145, label="cyclopropenyl-allyl", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {3,D} -3 Cd u0 {1,S} {2,D} +1 * Css u1 {2,S} {3,S} {4,S} +2 Cdb u0 {1,S} {3,D} +3 Cdb u0 {1,S} {2,D} 4 H u0 {1,S} """, thermo=ThermoData( @@ -2472,11 +2472,11 @@ index=182, label="1,3-cyclopentadiene-allyl", group=""" -1 * Cs u1 {2,S} {3,S} {6,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {2,D} {5,S} -5 Cd u0 {3,D} {4,S} +1 * Css u1 {2,S} {3,S} {6,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {2,D} {5,S} +5 Cdb u0 {3,D} {4,S} 6 H u0 {1,S} """, thermo=ThermoData( @@ -2495,9 +2495,9 @@ index=3081, label="C=CCJC=C=O", group=""" -1 * Cs u1 {2,S} {3,S} {5,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {6,D} +1 * Css u1 {2,S} {3,S} {5,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} 6 C u0 {3,D} @@ -2521,9 +2521,9 @@ index=28, label="Sec_Propargyl", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} """, thermo=ThermoData( @@ -2542,7 +2542,7 @@ index=3013, label="CCJCO", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} {5,S} 3 C u0 {1,S} 4 H u0 {1,S} @@ -2566,9 +2566,9 @@ index=3028, label="C=CCJCO", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} {5,S} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 H u0 {1,S} 5 O2s u0 {2,S} 6 C u0 {3,D} @@ -2591,7 +2591,7 @@ index=3040, label="CCJC=O", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} 3 C u0 {1,S} 4 H u0 {1,S} @@ -2615,9 +2615,9 @@ index=26, label="CCJCHO", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} {6,S} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 H u0 {1,S} 5 O2d u0 {2,D} 6 H u0 {2,S} @@ -2638,7 +2638,7 @@ index=3043, label="C=OCJC=O", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} 3 CO u0 {1,S} {6,D} 4 H u0 {1,S} @@ -2663,7 +2663,7 @@ index=3042, label="CCJCC=O", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} +1 * Css u1 {2,S} {4,S} {5,S} 2 C u0 {1,S} {3,S} 3 CO u0 {2,S} {6,D} 4 C u0 {1,S} @@ -2688,8 +2688,8 @@ index=3078, label="CCJC(C)=C=O", group=""" -1 * Cs u1 {2,S} {3,S} {5,S} -2 Cd u0 {1,S} {4,D} +1 * Css u1 {2,S} {3,S} {5,S} +2 Cdb u0 {1,S} {4,D} 3 C u0 {1,S} {6,S} 4 Cdd u0 {2,D} {7,D} 5 H u0 {1,S} @@ -2714,7 +2714,7 @@ index=29, label="Cs_T", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -2730,10 +2730,10 @@ index=30, label="Tertalkyl", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u1 {2,S} {3,S} {4,S} +2 Css u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2751,10 +2751,10 @@ index=162, label="bicyclo[1.1.0]butane-tertiary", group=""" -1 Cs u0 {2,S} {3,S} {4,S} -2 * Cs u1 {1,S} {3,S} {4,S} -3 Cs u0 {1,S} {2,S} -4 Cs u0 {1,S} {2,S} +1 Css u0 {2,S} {3,S} {4,S} +2 * Css u1 {1,S} {3,S} {4,S} +3 Css u0 {1,S} {2,S} +4 Css u0 {1,S} {2,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2772,11 +2772,11 @@ index=163, label="bicyclo[2.1.0]pentane-tertiary", group=""" -1 * Cs u1 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {3,S} {4,S} -3 Cs u0 {1,S} {2,S} -4 Cs u0 {2,S} {5,S} -5 Cs u0 {1,S} {4,S} +1 * Css u1 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {3,S} {4,S} +3 Css u0 {1,S} {2,S} +4 Css u0 {2,S} {5,S} +5 Css u0 {1,S} {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2794,11 +2794,11 @@ index=195, label="bicyclo[1.1.1]pentane-C1", group=""" -1 * Cs u1 {3,S} {4,S} {5,S} -2 Cs u0 {3,S} {4,S} {5,S} -3 Cs u0 {1,S} {2,S} -4 Cs u0 {1,S} {2,S} -5 Cs u0 {1,S} {2,S} +1 * Css u1 {3,S} {4,S} {5,S} +2 Css u0 {3,S} {4,S} {5,S} +3 Css u0 {1,S} {2,S} +4 Css u0 {1,S} {2,S} +5 Css u0 {1,S} {2,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2816,11 +2816,11 @@ index=31, label="C2CJCOOH", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} -2 Cs u0 {1,S} {3,S} +1 * Css u1 {2,S} {4,S} {5,S} +2 Css u0 {1,S} {3,S} 3 O2s u0 {2,S} {6,S} -4 Cs u0 {1,S} -5 Cs u0 {1,S} +4 Css u0 {1,S} +5 Css u0 {1,S} 6 O2s u0 {3,S} """, thermo=ThermoData( @@ -2839,12 +2839,12 @@ index=164, label="bicyclo[3.1.0]hexane-tertiary", group=""" -1 * Cs u1 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {3,S} {4,S} -3 Cs u0 {1,S} {2,S} -4 Cs u0 {2,S} {6,S} -5 Cs u0 {1,S} {6,S} -6 Cs u0 {4,S} {5,S} +1 * Css u1 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {3,S} {4,S} +3 Css u0 {1,S} {2,S} +4 Css u0 {2,S} {6,S} +5 Css u0 {1,S} {6,S} +6 Css u0 {4,S} {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2862,12 +2862,12 @@ index=165, label="bicyclo[2.2.0]hexane-tertiary", group=""" -1 * Cs u1 {2,S} {3,S} {6,S} -2 Cs u0 {1,S} {4,S} {5,S} -3 Cs u0 {1,S} {4,S} -4 Cs u0 {2,S} {3,S} -5 Cs u0 {2,S} {6,S} -6 Cs u0 {1,S} {5,S} +1 * Css u1 {2,S} {3,S} {6,S} +2 Css u0 {1,S} {4,S} {5,S} +3 Css u0 {1,S} {4,S} +4 Css u0 {2,S} {3,S} +5 Css u0 {2,S} {6,S} +6 Css u0 {1,S} {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2885,12 +2885,12 @@ index=198, label="bicyclo[2.1.1]hexane-C1", group=""" -1 * Cs u1 {3,S} {4,S} {6,S} -2 Cs u0 {3,S} {4,S} {5,S} -3 Cs u0 {1,S} {2,S} -4 Cs u0 {1,S} {2,S} +1 * Css u1 {3,S} {4,S} {6,S} +2 Css u0 {3,S} {4,S} {5,S} +3 Css u0 {1,S} {2,S} +4 Css u0 {1,S} {2,S} 5 C u0 {2,S} {6,S} -6 Cs u0 {1,S} {5,S} +6 Css u0 {1,S} {5,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2908,13 +2908,13 @@ index=139, label="bridgehead_norbornyl", group=""" -1 * Cs u1 {3,S} {4,S} {7,S} -2 Cs u0 {3,S} {5,S} {6,S} -3 Cs u0 {1,S} {2,S} -4 Cs u0 {1,S} {5,S} -5 Cs u0 {2,S} {4,S} -6 Cs u0 {2,S} {7,S} -7 Cs u0 {1,S} {6,S} +1 * Css u1 {3,S} {4,S} {7,S} +2 Css u0 {3,S} {5,S} {6,S} +3 Css u0 {1,S} {2,S} +4 Css u0 {1,S} {5,S} +5 Css u0 {2,S} {4,S} +6 Css u0 {2,S} {7,S} +7 Css u0 {1,S} {6,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2932,13 +2932,13 @@ index=166, label="bicyclo[3.2.0]heptane-tertiary", group=""" -1 * Cs u1 {2,S} {3,S} {6,S} -2 Cs u0 {1,S} {4,S} {5,S} -3 Cs u0 {1,S} {4,S} -4 Cs u0 {2,S} {3,S} -5 Cs u0 {2,S} {7,S} -6 Cs u0 {1,S} {7,S} -7 Cs u0 {5,S} {6,S} +1 * Css u1 {2,S} {3,S} {6,S} +2 Css u0 {1,S} {4,S} {5,S} +3 Css u0 {1,S} {4,S} +4 Css u0 {2,S} {3,S} +5 Css u0 {2,S} {7,S} +6 Css u0 {1,S} {7,S} +7 Css u0 {5,S} {6,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2956,13 +2956,13 @@ index=167, label="bicyclo[4.1.0]heptane-tertiary", group=""" -1 * Cs u1 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {3,S} {4,S} -3 Cs u0 {1,S} {2,S} -4 Cs u0 {2,S} {6,S} -5 Cs u0 {1,S} {7,S} -6 Cs u0 {4,S} {7,S} -7 Cs u0 {5,S} {6,S} +1 * Css u1 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {3,S} {4,S} +3 Css u0 {1,S} {2,S} +4 Css u0 {2,S} {6,S} +5 Css u0 {1,S} {7,S} +6 Css u0 {4,S} {7,S} +7 Css u0 {5,S} {6,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -2980,12 +2980,12 @@ index=203, label="bicyclo[3.1.1]heptane-C1", group=""" -1 * Cs u1 {3,S} {4,S} {6,S} -2 Cs u0 {3,S} {4,S} {5,S} -3 Cs u0 {1,S} {2,S} -4 Cs u0 {1,S} {2,S} +1 * Css u1 {3,S} {4,S} {6,S} +2 Css u0 {3,S} {4,S} {5,S} +3 Css u0 {1,S} {2,S} +4 Css u0 {1,S} {2,S} 5 C u0 {2,S} {7,S} -6 Cs u0 {1,S} {7,S} +6 Css u0 {1,S} {7,S} 7 C u0 {5,S} {6,S} """, thermo=ThermoData( @@ -3004,10 +3004,10 @@ index=168, label="octahydro-pentalene-tertiary", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} {5,S} {6,S} -3 Cs u0 {1,S} {8,S} -4 Cs u0 {1,S} {7,S} +1 * Css u1 {2,S} {3,S} {4,S} +2 Css u0 {1,S} {5,S} {6,S} +3 Css u0 {1,S} {8,S} +4 Css u0 {1,S} {7,S} 5 C u0 {2,S} {7,S} 6 C u0 {2,S} {8,S} 7 C u0 {4,S} {5,S} @@ -3029,12 +3029,12 @@ index=169, label="bicyclo[4.2.0]octane-tertiary", group=""" -1 * Cs u1 {2,S} {3,S} {6,S} -2 Cs u0 {1,S} {4,S} {5,S} -3 Cs u0 {1,S} {4,S} +1 * Css u1 {2,S} {3,S} {6,S} +2 Css u0 {1,S} {4,S} {5,S} +3 Css u0 {1,S} {4,S} 4 C u0 {2,S} {3,S} 5 C u0 {2,S} {7,S} -6 Cs u0 {1,S} {8,S} +6 Css u0 {1,S} {8,S} 7 C u0 {5,S} {8,S} 8 C u0 {6,S} {7,S} """, @@ -3054,14 +3054,14 @@ index=212, label="bicyclo[2.2.2]octane-C1", group=""" -1 * Cs u1 {3,S} {6,S} {8,S} -2 Cs u0 {4,S} {5,S} {7,S} -3 Cs u0 {1,S} {4,S} +1 * Css u1 {3,S} {6,S} {8,S} +2 Css u0 {4,S} {5,S} {7,S} +3 Css u0 {1,S} {4,S} 4 C u0 {2,S} {3,S} 5 C u0 {2,S} {6,S} -6 Cs u0 {1,S} {5,S} +6 Css u0 {1,S} {5,S} 7 C u0 {2,S} {8,S} -8 Cs u0 {1,S} {7,S} +8 Css u0 {1,S} {7,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -3079,7 +3079,7 @@ index=32, label="Benzyl_T", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -3100,10 +3100,10 @@ index=33, label="Allyl_T", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +1 * Css u1 {2,S} {3,S} {4,S} +2 Cdb u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -3121,11 +3121,11 @@ index=183, label="bicyclo[2.1.0]pent-2-ene-C1", group=""" -1 * Cs u1 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {3,S} {4,S} -3 Cs u0 {1,S} {2,S} -4 Cd u0 {2,S} {5,D} -5 Cd u0 {1,S} {4,D} +1 * Css u1 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {3,S} {4,S} +3 Css u0 {1,S} {2,S} +4 Cdb u0 {2,S} {5,D} +5 Cdb u0 {1,S} {4,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -3143,12 +3143,12 @@ index=186, label="bicyclo[2.1.1]hex-2-ene-C1", group=""" -1 * Cs u1 {3,S} {4,S} {6,S} -2 Cs u0 {3,S} {4,S} {5,S} -3 Cs u0 {1,S} {2,S} -4 Cs u0 {1,S} {2,S} -5 Cd u0 {2,S} {6,D} -6 Cd u0 {1,S} {5,D} +1 * Css u1 {3,S} {4,S} {6,S} +2 Css u0 {3,S} {4,S} {5,S} +3 Css u0 {1,S} {2,S} +4 Css u0 {1,S} {2,S} +5 Cdb u0 {2,S} {6,D} +6 Cdb u0 {1,S} {5,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -3166,10 +3166,10 @@ index=35, label="Tert_Propargyl", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -3187,10 +3187,10 @@ index=501, label="C2CJCO", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 O2d u0 {2,D} 6 R u0 {2,S} """, @@ -3205,10 +3205,10 @@ index=34, label="C2CJCHO", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} {6,S} -3 Cs u0 {1,S} -4 Cs u0 {1,S} +3 Css u0 {1,S} +4 Css u0 {1,S} 5 O2d u0 {2,D} 6 H u0 {2,S} """, @@ -3228,12 +3228,12 @@ index=191, label="bicyclo[2.2.0]hexa-2,5-diene-C1", group=""" -1 * Cs u1 {2,S} {3,S} {6,S} -2 Cs u0 {1,S} {4,S} {5,S} -3 Cd u0 {1,S} {4,D} -4 Cd u0 {2,S} {3,D} -5 Cd u0 {2,S} {6,D} -6 Cd u0 {1,S} {5,D} +1 * Css u1 {2,S} {3,S} {6,S} +2 Css u0 {1,S} {4,S} {5,S} +3 Cdb u0 {1,S} {4,D} +4 Cdb u0 {2,S} {3,D} +5 Cdb u0 {2,S} {6,D} +6 Cdb u0 {1,S} {5,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -3251,7 +3251,7 @@ index=3016, label="CCJ(C)CO", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} {5,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -3275,8 +3275,8 @@ index=3063, label="C=CCJ(C)C=O", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Css u1 {2,S} {3,S} {4,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {6,D} 4 C u0 {1,S} 5 C u0 {2,D} @@ -3300,10 +3300,10 @@ index=3064, label="C=CCJ(C=O)C=C", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Css u1 {2,S} {3,S} {4,S} +2 Cdb u0 {1,S} {5,D} 3 CO u0 {1,S} {7,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 C u0 {2,D} 6 C u0 {4,D} 7 O2d u0 {3,D} @@ -3326,8 +3326,8 @@ index=3077, label="CCJ(C)C=C=O", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} -2 Cd u0 {1,S} {3,D} +1 * Css u1 {2,S} {4,S} {5,S} +2 Cdb u0 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 C u0 {1,S} 5 C u0 {1,S} @@ -3351,9 +3351,9 @@ index=3083, label="C=CCJ(C)C=C=O", group=""" -1 * Cs u1 {2,S} {3,S} {5,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {6,D} +1 * Css u1 {2,S} {3,S} {5,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {6,D} 4 Cdd u0 {2,D} {7,D} 5 C u0 {1,S} 6 C u0 {3,D} @@ -3377,10 +3377,10 @@ index=3084, label="C=CCJ(C=C=O)C=C", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cd u0 {1,S} {6,D} -4 Cd u0 {1,S} {7,D} +1 * Css u1 {2,S} {3,S} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Cdb u0 {1,S} {6,D} +4 Cdb u0 {1,S} {7,D} 5 Cdd u0 {2,D} {8,D} 6 C u0 {3,D} 7 C u0 {4,D} @@ -3404,7 +3404,7 @@ index=36, label="CsJO", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -3427,7 +3427,7 @@ index=37, label="CsJOH", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -3449,7 +3449,7 @@ index=38, label="CsJOC", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -3466,11 +3466,11 @@ index=39, label="CsJOCs", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Css u0 {2,S} """, thermo="CsJOCH3", shortDesc="""""", @@ -3483,8 +3483,8 @@ index=40, label="CsJOCH3", group=""" -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 * Cs u1 {3,S} {7,S} {8,S} +1 Css u0 {3,S} {4,S} {5,S} {6,S} +2 * Css u1 {3,S} {7,S} {8,S} 3 O2s u0 {1,S} {2,S} 4 H u0 {1,S} 5 H u0 {1,S} @@ -3508,8 +3508,8 @@ index=41, label="CsJOCC", group=""" -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 * Cs u1 {3,S} {7,S} {8,S} +1 Css u0 {3,S} {4,S} {5,S} {6,S} +2 * Css u1 {3,S} {7,S} {8,S} 3 O2s u0 {1,S} {2,S} 4 C u0 {1,S} 5 H u0 {1,S} @@ -3533,8 +3533,8 @@ index=42, label="CsJOCC2", group=""" -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 * Cs u1 {3,S} {7,S} {8,S} +1 Css u0 {3,S} {4,S} {5,S} {6,S} +2 * Css u1 {3,S} {7,S} {8,S} 3 O2s u0 {1,S} {2,S} 4 C u0 {1,S} 5 C u0 {1,S} @@ -3558,8 +3558,8 @@ index=43, label="CsJOCC3", group=""" -1 Cs u0 {3,S} {4,S} {5,S} {6,S} -2 * Cs u1 {3,S} {7,S} {8,S} +1 Css u0 {3,S} {4,S} {5,S} {6,S} +2 * Css u1 {3,S} {7,S} {8,S} 3 O2s u0 {1,S} {2,S} 4 C u0 {1,S} 5 C u0 {1,S} @@ -3583,11 +3583,11 @@ index=44, label="CsJOCds", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 H u0 {1,S} 4 H u0 {1,S} -5 [Cd,CO] u0 {2,S} +5 [Cdb,CO] u0 {2,S} """, thermo="CsJOC(O)", shortDesc="""""", @@ -3600,7 +3600,7 @@ index=45, label="CsJOC(O)", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} +1 * Css u1 {2,S} {4,S} {5,S} 2 O2s u0 {1,S} {3,S} 3 CO u0 {2,S} {6,D} 4 H u0 {1,S} @@ -3623,7 +3623,7 @@ index=46, label="CsJOC(O)H", group=""" -1 * Cs u1 {3,S} {4,S} {5,S} +1 * Css u1 {3,S} {4,S} {5,S} 2 CO u0 {3,S} {6,D} {7,S} 3 O2s u0 {1,S} {2,S} 4 H u0 {1,S} @@ -3647,7 +3647,7 @@ index=47, label="CsJOC(O)C", group=""" -1 * Cs u1 {3,S} {4,S} {5,S} +1 * Css u1 {3,S} {4,S} {5,S} 2 CO u0 {3,S} {6,D} {7,S} 3 O2s u0 {1,S} {2,S} 4 H u0 {1,S} @@ -3671,9 +3671,9 @@ index=3027, label="C=COCJ", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} +1 * Css u1 {2,S} {4,S} {5,S} 2 O2s u0 {1,S} {3,S} -3 Cd u0 {2,S} {6,D} +3 Cdb u0 {2,S} {6,D} 4 H u0 {1,S} 5 H u0 {1,S} 6 C u0 {3,D} @@ -3696,7 +3696,7 @@ index=48, label="CsJOO", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -3718,7 +3718,7 @@ index=49, label="CsJOOH", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} +1 * Css u1 {2,S} {4,S} {5,S} 2 O2s u0 {1,S} {3,S} 3 O2s u0 {2,S} {6,S} 4 H u0 {1,S} @@ -3741,7 +3741,7 @@ index=50, label="CsJOOC", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} +1 * Css u1 {2,S} {4,S} {5,S} 2 O2s u0 {1,S} {3,S} 3 O2s u0 {2,S} {6,S} 4 H u0 {1,S} @@ -3764,7 +3764,7 @@ index=51, label="CCsJO", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 C u0 {1,S} 4 H u0 {1,S} @@ -3787,7 +3787,7 @@ index=52, label="CCsJOH", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 H u0 {1,S} @@ -3809,7 +3809,7 @@ index=53, label="CCsJOC", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 H u0 {1,S} @@ -3826,11 +3826,11 @@ index=54, label="CCsJOCs", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 H u0 {1,S} -5 Cs u0 {2,S} +5 Css u0 {2,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -3848,11 +3848,11 @@ index=55, label="CCsJOCds", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 H u0 {1,S} -5 [CO,Cd] u0 {2,S} +5 [CO,Cdb] u0 {2,S} """, thermo="CCsJOC(O)", shortDesc="""""", @@ -3865,7 +3865,7 @@ index=56, label="CCsJOC(O)", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} +1 * Css u1 {2,S} {4,S} {5,S} 2 O2s u0 {1,S} {3,S} 3 CO u0 {2,S} {6,D} 4 C u0 {1,S} @@ -3888,7 +3888,7 @@ index=57, label="CCsJOC(O)H", group=""" -1 * Cs u1 {3,S} {4,S} {5,S} +1 * Css u1 {3,S} {4,S} {5,S} 2 CO u0 {3,S} {6,D} {7,S} 3 O2s u0 {1,S} {2,S} 4 C u0 {1,S} @@ -3912,7 +3912,7 @@ index=-1, label="CCsJOC(O)C", group=""" -1 * Cs u1 {3,S} {4,S} {5,S} +1 * Css u1 {3,S} {4,S} {5,S} 2 CO u0 {3,S} {6,D} {7,S} 3 O2s u0 {1,S} {2,S} 4 C u0 {1,S} @@ -3931,8 +3931,8 @@ index=3030, label="C=CCJ(O)C", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Css u1 {2,S} {3,S} {4,S} +2 Cdb u0 {1,S} {5,D} 3 O2s u0 {1,S} {6,S} 4 H u0 {1,S} 5 C u0 {2,D} @@ -3956,7 +3956,7 @@ index=58, label="CCsJOO", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 H u0 {1,S} @@ -3978,7 +3978,7 @@ index=59, label="CCsJOOH", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} +1 * Css u1 {2,S} {4,S} {5,S} 2 O2s u0 {1,S} {3,S} 3 O2s u0 {2,S} {6,S} 4 C u0 {1,S} @@ -4001,7 +4001,7 @@ index=60, label="CCsJOOC", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} +1 * Css u1 {2,S} {4,S} {5,S} 2 O2s u0 {1,S} {3,S} 3 O2s u0 {2,S} {6,S} 4 C u0 {1,S} @@ -4024,8 +4024,8 @@ index=3026, label="C=CCJO", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Css u1 {2,S} {3,S} {4,S} +2 Cdb u0 {1,S} {5,D} 3 O2s u0 {1,S} 4 H u0 {1,S} 5 C u0 {2,D} @@ -4048,7 +4048,7 @@ index=3041, label="OCJC=O", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 CO u0 {1,S} {5,D} 3 O2s u0 {1,S} 4 H u0 {1,S} @@ -4072,7 +4072,7 @@ index=61, label="C2CsJO", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -4095,7 +4095,7 @@ index=62, label="C2CsJOH", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -4117,7 +4117,7 @@ index=63, label="C2CsJOC", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -4134,11 +4134,11 @@ index=64, label="C2CsJOCs", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 C u0 {1,S} -5 Cs u0 {2,S} +5 Css u0 {2,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -4156,11 +4156,11 @@ index=65, label="C2CsJOCds", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 C u0 {1,S} -5 [Cd,CO] u0 {2,S} +5 [Cdb,CO] u0 {2,S} """, thermo="C2CsJOC(O)", shortDesc="""""", @@ -4173,7 +4173,7 @@ index=66, label="C2CsJOC(O)", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} +1 * Css u1 {2,S} {4,S} {5,S} 2 O2s u0 {1,S} {3,S} 3 CO u0 {2,S} {6,D} 4 C u0 {1,S} @@ -4196,7 +4196,7 @@ index=67, label="C2CsJOC(O)H", group=""" -1 * Cs u1 {3,S} {4,S} {5,S} +1 * Css u1 {3,S} {4,S} {5,S} 2 CO u0 {3,S} {6,D} {7,S} 3 O2s u0 {1,S} {2,S} 4 C u0 {1,S} @@ -4220,7 +4220,7 @@ index=68, label="C2CsJOC(O)C", group=""" -1 * Cs u1 {3,S} {4,S} {5,S} +1 * Css u1 {3,S} {4,S} {5,S} 2 CO u0 {3,S} {6,D} {7,S} 3 O2s u0 {1,S} {2,S} 4 C u0 {1,S} @@ -4244,7 +4244,7 @@ index=69, label="C2CsJOO", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -4266,7 +4266,7 @@ index=70, label="C2CsJOOH", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} +1 * Css u1 {2,S} {4,S} {5,S} 2 O2s u0 {1,S} {3,S} 3 O2s u0 {2,S} {6,S} 4 C u0 {1,S} @@ -4289,7 +4289,7 @@ index=71, label="C2CsJOOC", group=""" -1 * Cs u1 {2,S} {4,S} {5,S} +1 * Css u1 {2,S} {4,S} {5,S} 2 O2s u0 {1,S} {3,S} 3 O2s u0 {2,S} {6,S} 4 C u0 {1,S} @@ -4312,7 +4312,7 @@ index=-1, label="CsJ-S", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} 3 R u0 {1,S} 4 R u0 {1,S} @@ -4328,7 +4328,7 @@ index=244, label="CsJ-SsHH", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -4349,7 +4349,7 @@ index=-1, label="CsJ-CSH", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} 3 S2s u0 {1,S} 4 H u0 {1,S} @@ -4365,8 +4365,8 @@ index=245, label="CsJ-CsSsH", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +1 * Css u1 {2,S} {3,S} {4,S} +2 Css u0 {1,S} 3 S2s u0 {1,S} 4 H u0 {1,S} """, @@ -4386,7 +4386,7 @@ index=247, label="CsJ-CtSsH", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} 3 S2s u0 {1,S} 4 H u0 {1,S} @@ -4407,7 +4407,7 @@ index=248, label="CsJ-CbSsH", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} 3 S2s u0 {1,S} 4 H u0 {1,S} @@ -4428,8 +4428,8 @@ index=246, label="CsJ-CdSsH", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Css u1 {2,S} {3,S} {4,S} +2 Cdb u0 {1,S} {5,D} 3 S2s u0 {1,S} 4 H u0 {1,S} 5 C u0 {2,D} @@ -4450,7 +4450,7 @@ index=249, label="CsJ-C=SSsH", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} {5,D} 3 S2s u0 {1,S} 4 H u0 {1,S} @@ -4472,7 +4472,7 @@ index=-1, label="CsJ-CCS", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} 3 C u0 {1,S} 4 S2s u0 {1,S} @@ -4488,9 +4488,9 @@ index=251, label="CsJ-CsCsSs", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} -3 Cs u0 {1,S} +1 * Css u1 {2,S} {3,S} {4,S} +2 Css u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} """, thermo=ThermoData( @@ -4509,8 +4509,8 @@ index=253, label="CsJ-CsCtSs", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +1 * Css u1 {2,S} {3,S} {4,S} +2 Css u0 {1,S} 3 Ct u0 {1,S} 4 S2s u0 {1,S} """, @@ -4530,8 +4530,8 @@ index=254, label="CsJ-CsCbSs", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +1 * Css u1 {2,S} {3,S} {4,S} +2 Css u0 {1,S} 3 Cb u0 {1,S} 4 S2s u0 {1,S} """, @@ -4551,9 +4551,9 @@ index=252, label="CsJ-CsCdSs", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} -3 Cs u0 {1,S} +1 * Css u1 {2,S} {3,S} {4,S} +2 Cdb u0 {1,S} {5,D} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 C u0 {2,D} """, @@ -4573,9 +4573,9 @@ index=255, label="CsJ-CsC=SSs", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} {5,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} 4 S2s u0 {1,S} 5 S2d u0 {2,D} """, @@ -4595,7 +4595,7 @@ index=-1, label="CsJ-SS", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} 3 S2s u0 {1,S} 4 R u0 {1,S} @@ -4611,7 +4611,7 @@ index=250, label="CsJ-SsSsH", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} 3 S2s u0 {1,S} 4 H u0 {1,S} @@ -4632,7 +4632,7 @@ index=-1, label="CsJ-CSS", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -4648,8 +4648,8 @@ index=256, label="CsJ-CsSsSs", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cs u0 {1,S} +1 * Css u1 {2,S} {3,S} {4,S} +2 Css u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} """, @@ -4669,7 +4669,7 @@ index=-1, label="CsJ-CtSsSs", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 Ct u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -4685,7 +4685,7 @@ index=-1, label="CsJ-CbSsSs", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 Cb u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -4701,8 +4701,8 @@ index=-1, label="CsJ-CdSsSs", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} -2 Cd u0 {1,S} {5,D} +1 * Css u1 {2,S} {3,S} {4,S} +2 Cdb u0 {1,S} {5,D} 3 S2s u0 {1,S} 4 S2s u0 {1,S} 5 C u0 {2,D} @@ -4718,7 +4718,7 @@ index=-1, label="CsJ-C=SSsSs", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 CS u0 {1,S} {5,D} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -4735,7 +4735,7 @@ index=-1, label="CsJ-SsSsSs", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 S2s u0 {1,S} 3 S2s u0 {1,S} 4 S2s u0 {1,S} @@ -4751,7 +4751,7 @@ index=264, label="CCsJOS", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 C u0 {1,S} 3 O2s u0 {1,S} 4 S2s u0 {1,S} @@ -4767,7 +4767,7 @@ index=265, label="CCsJOHSH", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} {5,S} 3 S2s u0 {1,S} {6,S} 4 C u0 {1,S} @@ -4790,7 +4790,7 @@ index=300, label="CsJN", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 N u0 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -4806,7 +4806,7 @@ index=301, label="CCsJN", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 N u0 {1,S} 3 C u0 {1,S} 4 H u0 {1,S} @@ -4827,7 +4827,7 @@ index=302, label="C2CsJN", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 N u0 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -4843,7 +4843,7 @@ index=3012, label="OCJO", group=""" -1 * Cs u1 {2,S} {3,S} {4,S} +1 * Css u1 {2,S} {3,S} {4,S} 2 O2s u0 {1,S} 3 O2s u0 {1,S} 4 H u0 {1,S} @@ -4866,7 +4866,7 @@ index=72, label="CdsJ", group=""" -1 * [Cd,CO] u1 +1 * [Cdb,CO] u1 """, thermo="Cds_P", shortDesc="""""", @@ -4930,7 +4930,7 @@ group=""" 1 * CO u1 {2,D} {3,S} 2 O2d u0 {1,D} -3 Cs u0 {1,S} +3 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -4948,7 +4948,7 @@ index=3057, label="CC(C)CJ=O", group=""" -1 Cs u0 {2,S} {3,S} {4,S} +1 Css u0 {2,S} {3,S} {4,S} 2 * CO u1 {1,S} {5,D} 3 C u0 {1,S} 4 C u0 {1,S} @@ -4972,7 +4972,7 @@ index=3058, label="CC(C)2CJ=O", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 * CO u1 {1,S} {6,D} 3 C u0 {1,S} 4 C u0 {1,S} @@ -4997,7 +4997,7 @@ index=3060, label="CC(C)(C=O)CJ=O", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 * CO u1 {1,S} {6,D} 3 CO u0 {1,S} {7,D} 4 C u0 {1,S} @@ -5023,10 +5023,10 @@ index=3073, label="C=CC(C)(C=O)CJ=O", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 * CO u1 {1,S} {7,D} 3 CO u0 {1,S} {8,D} -4 Cd u0 {1,S} {6,D} +4 Cdb u0 {1,S} {6,D} 5 C u0 {1,S} 6 C u0 {4,D} 7 O2d u0 {2,D} @@ -5050,9 +5050,9 @@ index=3071, label="C=CC(C)2CJ=O", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 * CO u1 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 C u0 {1,S} 5 C u0 {1,S} 6 C u0 {3,D} @@ -5076,7 +5076,7 @@ index=3059, label="CC(C)(O)CJ=O", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 * CO u1 {1,S} {6,D} 3 C u0 {1,S} 4 O2s u0 {1,S} @@ -5101,9 +5101,9 @@ index=3072, label="C=CC(C)(O)CJ=O", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 * CO u1 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 O2s u0 {1,S} 5 C u0 {1,S} 6 C u0 {3,D} @@ -5128,9 +5128,9 @@ label="C=CCJ=O", group=""" 1 * CO u1 {2,S} {3,D} -2 Cd u0 {1,S} {4,D} +2 Cdb u0 {1,S} {4,D} 3 O2d u0 {1,D} -4 Cd u0 {2,D} +4 Cdb u0 {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5222,7 +5222,7 @@ index=3070, label="C=C(C)CJ=O", group=""" -1 Cd u0 {2,S} {3,S} {4,D} +1 Cdb u0 {2,S} {3,S} {4,D} 2 * CO u1 {1,S} {5,D} 3 C u0 {1,S} 4 C u0 {1,D} @@ -5329,7 +5329,7 @@ index=87, label="(O)CJOCH3", group=""" -1 Cs u0 {2,S} {4,S} {5,S} {6,S} +1 Css u0 {2,S} {4,S} {5,S} {6,S} 2 O2s u0 {1,S} {3,S} 3 * CO u1 {2,S} {7,D} 4 H u0 {1,S} @@ -5353,7 +5353,7 @@ index=88, label="(O)CJOCC", group=""" -1 Cs u0 {2,S} {4,S} {5,S} {6,S} +1 Css u0 {2,S} {4,S} {5,S} {6,S} 2 O2s u0 {1,S} {3,S} 3 * CO u1 {2,S} {7,D} 4 C u0 {1,S} @@ -5377,7 +5377,7 @@ index=89, label="(O)CJOCC2", group=""" -1 Cs u0 {2,S} {4,S} {5,S} {6,S} +1 Css u0 {2,S} {4,S} {5,S} {6,S} 2 O2s u0 {1,S} {3,S} 3 * CO u1 {2,S} {7,D} 4 C u0 {1,S} @@ -5401,7 +5401,7 @@ index=90, label="(O)CJOCC3", group=""" -1 Cs u0 {2,S} {4,S} {5,S} {6,S} +1 Css u0 {2,S} {4,S} {5,S} {6,S} 2 O2s u0 {1,S} {3,S} 3 * CO u1 {2,S} {7,D} 4 C u0 {1,S} @@ -5425,7 +5425,7 @@ index=74, label="Cds_P", group=""" -1 * Cd u1 {2,D} {3,S} +1 * Cdb u1 {2,D} {3,S} 2 C u0 {1,D} 3 H u0 {1,S} """, @@ -5445,7 +5445,7 @@ index=75, label="C=C=CJ", group=""" -1 * Cd u1 {2,D} {3,S} +1 * Cdb u1 {2,D} {3,S} 2 Cdd u0 {1,D} {4,D} 3 H u0 {1,S} 4 C u0 {2,D} @@ -5466,7 +5466,7 @@ index=77, label="Cds_S", group=""" -1 * Cd u1 {2,D} {3,S} +1 * Cdb u1 {2,D} {3,S} 2 C u0 {1,D} 3 C u0 {1,S} """, @@ -5486,9 +5486,9 @@ index=78, label="C=CJC=C", group=""" -1 * Cd u1 {2,D} {3,S} -2 Cd u0 {1,D} -3 [Cd,CO] u0 {1,S} +1 * Cdb u1 {2,D} {3,S} +2 Cdb u0 {1,D} +3 [Cdb,CO] u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5506,10 +5506,10 @@ index=194, label="cyclobutadiene-C1", group=""" -1 * Cd u1 {2,D} {4,S} -2 Cd u0 {1,D} {3,S} -3 Cd u0 {2,S} {4,D} -4 Cd u0 {1,S} {3,D} +1 * Cdb u1 {2,D} {4,S} +2 Cdb u0 {1,D} {3,S} +3 Cdb u0 {2,S} {4,D} +4 Cdb u0 {1,S} {3,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5527,12 +5527,12 @@ index=193, label="bicyclo[2.2.0]hexa-1(4),2,5-triene-C2", group=""" -1 Cd u0 {2,D} {3,S} {6,S} -2 Cd u0 {1,D} {4,S} {5,S} -3 * Cd u1 {1,S} {4,D} -4 Cd u0 {2,S} {3,D} -5 Cd u0 {2,S} {6,D} -6 Cd u0 {1,S} {5,D} +1 Cdb u0 {2,D} {3,S} {6,S} +2 Cdb u0 {1,D} {4,S} {5,S} +3 * Cdb u1 {1,S} {4,D} +4 Cdb u0 {2,S} {3,D} +5 Cdb u0 {2,S} {6,D} +6 Cdb u0 {1,S} {5,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5551,10 +5551,10 @@ label="1,3-cyclopentadiene-vinyl-2", group=""" 1 C u0 {2,S} {3,S} -2 Cd u0 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} -4 * Cd u1 {2,D} {5,S} -5 Cd u0 {3,D} {4,S} +2 Cdb u0 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} +4 * Cdb u1 {2,D} {5,S} +5 Cdb u0 {3,D} {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5573,8 +5573,8 @@ label="cyclopropenyl-vinyl", group=""" 1 C u0 {2,S} {3,S} -2 * Cd u1 {1,S} {3,D} -3 Cd u0 {1,S} {2,D} +2 * Cdb u1 {1,S} {3,D} +3 Cdb u0 {1,S} {2,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5594,8 +5594,8 @@ group=""" 1 C u0 {2,S} {4,S} 2 C u0 {1,S} {3,S} -3 * Cd u1 {2,S} {4,D} -4 Cd u0 {1,S} {3,D} +3 * Cdb u1 {2,S} {4,D} +4 Cdb u0 {1,S} {3,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5613,11 +5613,11 @@ index=184, label="bicyclo[2.1.0]pent-2-ene-C2", group=""" -1 Cs u0 {2,S} {3,S} {5,S} -2 Cs u0 {1,S} {3,S} {4,S} +1 Css u0 {2,S} {3,S} {5,S} +2 Css u0 {1,S} {3,S} {4,S} 3 C u0 {1,S} {2,S} -4 * Cd u1 {2,S} {5,D} -5 Cd u0 {1,S} {4,D} +4 * Cdb u1 {2,S} {5,D} +5 Cdb u0 {1,S} {4,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5635,12 +5635,12 @@ index=189, label="tricyclo[2.1.1.0(1,4)]hex-2-ene-C2", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {6,S} -2 Cs u0 {1,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {6,S} +2 Css u0 {1,S} {3,S} {4,S} {5,S} 3 C u0 {1,S} {2,S} 4 C u0 {1,S} {2,S} -5 * Cd u1 {2,S} {6,D} -6 Cd u0 {1,S} {5,D} +5 * Cdb u1 {2,S} {6,D} +6 Cdb u0 {1,S} {5,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5658,12 +5658,12 @@ index=192, label="bicyclo[2.2.0]hexa-2,5-diene-C2", group=""" -1 Cs u0 {2,S} {3,S} {6,S} -2 Cs u0 {1,S} {4,S} {5,S} -3 * Cd u1 {1,S} {4,D} -4 Cd u0 {2,S} {3,D} -5 Cd u0 {2,S} {6,D} -6 Cd u0 {1,S} {5,D} +1 Css u0 {2,S} {3,S} {6,S} +2 Css u0 {1,S} {4,S} {5,S} +3 * Cdb u1 {1,S} {4,D} +4 Cdb u0 {2,S} {3,D} +5 Cdb u0 {2,S} {6,D} +6 Cdb u0 {1,S} {5,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5684,8 +5684,8 @@ 1 C u0 {2,S} {3,S} 2 C u0 {1,S} {5,S} 3 C u0 {1,S} {4,S} -4 * Cd u1 {3,S} {5,D} -5 Cd u0 {2,S} {4,D} +4 * Cdb u1 {3,S} {5,D} +5 Cdb u0 {2,S} {4,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5703,12 +5703,12 @@ index=187, label="bicyclo[2.1.1]hex-2-ene-C2", group=""" -1 Cs u0 {3,S} {4,S} {6,S} -2 Cs u0 {3,S} {4,S} {5,S} +1 Css u0 {3,S} {4,S} {6,S} +2 Css u0 {3,S} {4,S} {5,S} 3 C u0 {1,S} {2,S} 4 C u0 {1,S} {2,S} -5 * Cd u1 {2,S} {6,D} -6 Cd u0 {1,S} {5,D} +5 * Cdb u1 {2,S} {6,D} +6 Cdb u0 {1,S} {5,D} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5727,10 +5727,10 @@ label="1,3-cyclopentadiene-vinyl-1", group=""" 1 C u0 {2,S} {3,S} -2 * Cd u1 {1,S} {4,D} -3 Cd u0 {1,S} {5,D} -4 Cd u0 {2,D} {5,S} -5 Cd u0 {3,D} {4,S} +2 * Cdb u1 {1,S} {4,D} +3 Cdb u0 {1,S} {5,D} +4 Cdb u0 {2,D} {5,S} +5 Cdb u0 {3,D} {4,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -5748,7 +5748,7 @@ index=3061, label="C=CJC=O", group=""" -1 * Cd u1 {2,S} {3,D} +1 * Cdb u1 {2,S} {3,D} 2 CO u0 {1,S} {4,D} 3 C u0 {1,D} 4 O2d u0 {2,D} @@ -5771,7 +5771,7 @@ index=3079, label="CCCJ=C=O", group=""" -1 * Cd u1 {2,S} {3,D} +1 * Cdb u1 {2,S} {3,D} 2 C u0 {1,S} {4,S} 3 Cdd u0 {1,D} {5,D} 4 C u0 {2,S} @@ -5795,8 +5795,8 @@ index=3080, label="CC(C)CJ=C=O", group=""" -1 Cs u0 {2,S} {4,S} {5,S} -2 * Cd u1 {1,S} {3,D} +1 Css u0 {2,S} {4,S} {5,S} +2 * Cdb u1 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 C u0 {1,S} 5 C u0 {1,S} @@ -5820,8 +5820,8 @@ index=3085, label="C=C(C)CJ=C=O", group=""" -1 Cd u0 {2,S} {4,D} {5,S} -2 * Cd u1 {1,S} {3,D} +1 Cdb u0 {2,S} {4,D} {5,S} +2 * Cdb u1 {1,S} {3,D} 3 Cdd u0 {2,D} {6,D} 4 C u0 {1,D} 5 C u0 {1,S} @@ -5845,7 +5845,7 @@ index=257, label="CdsJ-S2s", group=""" -1 * Cd u1 {2,S} {3,D} +1 * Cdb u1 {2,S} {3,D} 2 S2s u0 {1,S} 3 C u0 {1,D} """, @@ -5865,7 +5865,7 @@ index=3025, label="C=CJO", group=""" -1 * Cd u1 {2,D} {3,S} +1 * Cdb u1 {2,D} {3,S} 2 C u0 {1,D} 3 O2s u0 {1,S} """, @@ -6006,7 +6006,7 @@ label="C=SJ-Cd", group=""" 1 * CS u1 {2,S} {3,D} -2 Cd u0 {1,S} +2 Cdb u0 {1,S} 3 S2d u0 {1,D} """, thermo=ThermoData( @@ -6026,7 +6026,7 @@ label="C=SJ-Cs", group=""" 1 * CS u1 {2,S} {3,D} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 S2d u0 {1,D} """, thermo=ThermoData( @@ -6092,7 +6092,7 @@ label="CsOJ", group=""" 1 * O2s u1 {2,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -6110,7 +6110,7 @@ index=97, label="H3COJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 * O2s u1 {1,S} 3 H u0 {1,S} 4 H u0 {1,S} @@ -6132,7 +6132,7 @@ index=3022, label="CC(C)OJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} +1 Css u0 {2,S} {3,S} {4,S} 2 * O2s u1 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -6155,7 +6155,7 @@ index=3023, label="CC(C)2OJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 * O2s u1 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -6179,8 +6179,8 @@ index=3036, label="C=CC(C)2OJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 * O2s u1 {1,S} 4 C u0 {1,S} 5 C u0 {1,S} @@ -6204,9 +6204,9 @@ index=3068, label="C=CC(C)(C=O)OJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {7,D} -3 Cd u0 {1,S} {6,D} +3 Cdb u0 {1,S} {6,D} 4 * O2s u1 {1,S} 5 C u0 {1,S} 6 C u0 {3,D} @@ -6230,7 +6230,7 @@ index=3051, label="CC(C)(C=O)OJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 CO u0 {1,S} {6,D} 3 * O2s u1 {1,S} 4 C u0 {1,S} @@ -6255,7 +6255,7 @@ index=3024, label="CC(C)(O)OJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 * O2s u1 {1,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -6279,8 +6279,8 @@ index=3037, label="C=CC(C)(O)OJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} -2 Cd u0 {1,S} {6,D} +1 Css u0 {2,S} {3,S} {4,S} {5,S} +2 Cdb u0 {1,S} {6,D} 3 * O2s u1 {1,S} 4 C u0 {1,S} 5 O2s u0 {1,S} @@ -6305,7 +6305,7 @@ label="CdsOJ", group=""" 1 * O2s u1 {2,S} -2 [Cd,CO] u0 {1,S} +2 [Cdb,CO] u0 {1,S} """, thermo="RC=COJ", shortDesc="""""", @@ -6319,7 +6319,7 @@ label="RC=COJ", group=""" 1 * O2s u1 {2,S} -2 Cd u0 {1,S} +2 Cdb u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -6337,7 +6337,7 @@ index=3034, label="C=COJ", group=""" -1 Cd u0 {2,S} {3,D} +1 Cdb u0 {2,S} {3,D} 2 * O2s u1 {1,S} 3 C u0 {1,D} """, @@ -6359,7 +6359,7 @@ index=3035, label="C=C(C)OJ", group=""" -1 Cd u0 {2,S} {3,D} {4,S} +1 Cdb u0 {2,S} {3,D} {4,S} 2 * O2s u1 {1,S} 3 C u0 {1,D} 4 C u0 {1,S} @@ -6585,7 +6585,7 @@ index=103, label="C3COOJ", group=""" -1 Cs u0 {2,S} {3,S} {4,S} {5,S} +1 Css u0 {2,S} {3,S} {4,S} {5,S} 2 O2s u0 {1,S} {6,S} 3 C u0 {1,S} 4 C u0 {1,S} @@ -6688,7 +6688,7 @@ label="SJ-Cs", group=""" 1 * S2s u1 {2,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"), @@ -6745,7 +6745,7 @@ label="SJ-Cd", group=""" 1 * S2s u1 {2,S} -2 Cd u0 {1,S} {3,D} +2 Cdb u0 {1,S} {3,D} 3 C u0 {2,D} """, thermo=ThermoData( @@ -6904,7 +6904,7 @@ index=108, label="CsJ2_triplet", group=""" -1 * Cs u2 +1 * Css u2 """, thermo="CH2_triplet", shortDesc="""""", @@ -6917,7 +6917,7 @@ index=110, label="CH2_triplet", group=""" -1 * Cs u2 {2,S} {3,S} +1 * Css u2 {2,S} {3,S} 2 H u0 {1,S} 3 H u0 {1,S} """, @@ -6937,7 +6937,7 @@ index=112, label="CsJ2_P_triplet", group=""" -1 * Cs u2 {2,S} {3,S} +1 * Css u2 {2,S} {3,S} 2 C u0 {1,S} 3 H u0 {1,S} """, @@ -6952,8 +6952,8 @@ index=113, label="CsCsJ2_triplet", group=""" -1 * Cs u2 {2,S} {3,S} -2 Cs u0 {1,S} +1 * Css u2 {2,S} {3,S} +2 Css u0 {1,S} 3 H u0 {1,S} """, thermo="CCJ2_triplet", @@ -6967,8 +6967,8 @@ index=115, label="CCJ2_triplet", group=""" -1 * Cs u2 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} +1 * Css u2 {2,S} {3,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 H u0 {2,S} @@ -6990,7 +6990,7 @@ index=118, label="PhCH_triplet", group=""" -1 * Cs u2 {2,S} {3,S} +1 * Css u2 {2,S} {3,S} 2 Cb u0 {1,S} 3 H u0 {1,S} """, @@ -7010,8 +7010,8 @@ index=121, label="AllylJ2_triplet", group=""" -1 * Cs u2 {2,S} {3,S} -2 Cd u0 {1,S} +1 * Css u2 {2,S} {3,S} +2 Cdb u0 {1,S} 3 H u0 {1,S} """, thermo=ThermoData( @@ -7030,7 +7030,7 @@ index=123, label="CsJ2_S_triplet", group=""" -1 * Cs u2 {2,S} {3,S} +1 * Css u2 {2,S} {3,S} 2 C u0 {1,S} 3 C u0 {1,S} """, @@ -7045,7 +7045,7 @@ index=124, label="CdJ2_triplet", group=""" -1 * [Cd,CO] u2 +1 * [Cdb,CO] u2 """, thermo="CCdJ2_triplet", shortDesc="""""", @@ -7058,7 +7058,7 @@ index=126, label="CCdJ2_triplet", group=""" -1 * Cd u2 {2,D} +1 * Cdb u2 {2,D} 2 C u0 {1,D} """, thermo="CCdJ2_singlet", @@ -7213,7 +7213,7 @@ label="CsCsJ2_singlet", group=""" 1 * C2s u0 p1 {2,S} {3,S} -2 Cs u0 {1,S} +2 Css u0 {1,S} 3 H u0 {1,S} """, thermo="CCJ2_singlet", @@ -7228,7 +7228,7 @@ label="CCJ2_singlet", group=""" 1 * C2s u0 p1 {2,S} {3,S} -2 Cs u0 {1,S} {4,S} {5,S} {6,S} +2 Css u0 {1,S} {4,S} {5,S} {6,S} 3 H u0 {1,S} 4 H u0 {2,S} 5 H u0 {2,S} @@ -7266,7 +7266,7 @@ label="AllylJ2_singlet", group=""" 1 * C2s u0 p1 {2,S} {3,S} -2 Cd u0 {1,S} +2 Cdb u0 {1,S} 3 H u0 {1,S} """, thermo="AllylJ2_triplet", @@ -7436,7 +7436,7 @@ index=133, label="CJ3", group=""" -1 * Cs u3 +1 * Css u3 """, thermo=ThermoData( Tdata=([300, 400, 500, 600, 800, 1000, 1500], "K"),