diff --git a/input/thermo/libraries/2BF_thermo_1.py b/input/thermo/libraries/2BF_thermo_1.py new file mode 100755 index 0000000000..cd99acdc7e --- /dev/null +++ b/input/thermo/libraries/2BF_thermo_1.py @@ -0,0 +1,1456 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2BF_thermo_1" +shortDesc = "" +longDesc = """ +ARC v1.1.0 +ARC project 2BF_thermo_1 + +Levels of theory used: + +Conformers: wb97xd/def2svp, software: gaussian (dft) +TS guesses: None +Composite method: cbs-qb3, software: gaussian (composite) (using a fine grid) +Frequencies: b3lyp/cbsb7, software: gaussian (dft) +Rotor scans: b3lyp/cbsb7, software: gaussian (dft) +Using p-type bond additivity corrections for thermo + +Using the following ESS settings: {'gaussian': ['local'], 'molpro': ['local']} + +Considered the following species and TSs: +Species 2BF (run time: 7:28:34) +Species PB1 (run time: 11:55:01) +Species PB2 (run time: 15:32:24) +Species PB3 (run time: 13:53:07) +Species PB4 (run time: 9:32:33) +Species PB5 (run time: 13:28:23) +Species PB6 (run time: 13:07:14) +Species PB7 (run time: 14:18:18) +Species PB8 (run time: 11:12:09) +Species PB9 (run time: 16:56:00) +Species PB10 (run time: 15:16:22) +Species PB11 (run time: 17:20:40) +Species PB12 (run time: 21:02:50) +Species PB13 (run time: 1 day, 3:26:43) +Species PB14 (run time: 5:18:20) +Species PB15 (run time: 20:15:28) +Species PB16 (run time: 0:49:39) +Species PB17 (run time: 1:45:25) +Species PB18 (run time: 5:21:21) + +Overall time since project initiation: 15:20:31 +""" +entry( + index = 0, + label = "2BF", + molecule = +""" +1 O u0 p2 c0 {6,S} {9,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {2,S} {6,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {19,S} +8 C u0 p0 c0 {7,S} {9,D} {20,S} +9 C u0 p0 c0 {1,S} {8,D} {21,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.27968,0.0778335,-0.000210571,5.86559e-07,-5.54501e-10,-20561.5,14.3607], Tmin=(10,'K'), Tmax=(394.541,'K')), + NASAPolynomial(coeffs=[-1.77769,0.0823342,-4.98564e-05,1.45185e-08,-1.63212e-12,-19798.3,38.6695], Tmin=(394.541,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-170.984,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (494.711,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 5, 'C-H': 12, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.89 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.58 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for 2BF exists which is 0.94 kJ/mol lower.Another conformer for 2BF exists which is 0.94 kJ/mol lower. +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 8.35 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.07491600 -1.68527100 0.50462700 +C -1.75938300 -1.28375200 -0.16827000 +C -1.83149900 0.07992600 -0.86279100 +C -0.50686500 0.48084000 -1.53999000 +C -0.56307700 1.79094000 -2.24753300 +C 0.03818900 2.99625300 -2.04865400 +C -0.44488300 3.87513500 -3.07495800 +C -1.30570900 3.14139000 -3.82291300 +O -1.39174600 1.86895300 -3.33555100 +H -3.88965000 -1.74130400 -0.22382000 +H -2.99385900 -2.66241600 0.98841800 +H -3.36567700 -0.95870400 1.26963500 +H -1.47636500 -2.04795300 -0.90234600 +H -0.95664700 -1.26821700 0.57922800 +H -2.10747300 0.85172200 -0.13489000 +H -2.62574200 0.06760700 -1.61681600 +H -0.21736200 -0.30201500 -2.25223800 +H 0.29086500 0.53522300 -0.79295700 +H 0.74299900 3.23181000 -1.26678500 +H -0.18214700 4.90960800 -3.22960000 +H -1.90822200 3.35339400 -4.68969700 +""", +) + +entry( + index = 1, + label = "PB1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {14,S} {15,S} +3 C u0 p0 c0 {1,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {2,S} {5,D} {9,S} +5 C u0 p0 c0 {4,D} {6,S} {16,S} +6 C u0 p0 c0 {5,S} {7,D} {17,S} +7 C u0 p0 c0 {6,D} {9,S} {20,S} +8 C u1 p0 c0 {3,S} {18,S} {19,S} +9 O u0 p2 c0 {4,S} {7,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {2,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {8,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.27556,0.0796449,-0.000244065,7.00254e-07,-6.78083e-10,4332.22,15.023], Tmin=(10,'K'), Tmax=(381.045,'K')), + NASAPolynomial(coeffs=[-1.57283,0.0803934,-4.96036e-05,1.46507e-08,-1.66448e-12,5065.77,38.5129], Tmin=(381.045,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (35.9896,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (473.925,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 5, 'C-H': 11, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 2, max scan energy: 3.07 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 10.88 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.81975700 0.42892200 -1.30550200 +C 1.57160500 0.59137700 -0.50801300 +C 1.69142100 0.12010000 0.95217900 +C 1.90846100 -1.40055700 1.10482900 +C 0.75357700 -2.22811300 0.65359800 +C 0.57273200 -3.12916700 -0.35118000 +C -0.78526700 -3.58423300 -0.26157900 +C -1.33315000 -2.92563600 0.78965700 +O -0.41278500 -2.09475400 1.36086900 +H 2.78664500 0.28442800 -2.37828900 +H 3.78879800 0.61406300 -0.85382200 +H 1.27733900 1.65557600 -0.49391600 +H 0.74219000 0.07009700 -0.99900700 +H 2.52898900 0.64051300 1.43064200 +H 0.78965200 0.40545700 1.50177300 +H 2.78768900 -1.70825400 0.53222700 +H 2.11819400 -1.62399100 2.15729900 +H 1.31777600 -3.43369000 -1.06919000 +H -1.27911000 -4.30358500 -0.89542200 +H -2.30852800 -2.92952200 1.24569800 +""", +) + +entry( + index = 2, + label = "PB2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {5,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u1 p0 c0 {1,S} {3,S} {17,S} +6 C u0 p0 c0 {4,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {9,S} {20,S} +9 O u0 p2 c0 {4,S} {8,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96059,0.0453369,2.23246e-05,-4.41223e-08,1.51265e-11,2865.55,13.98], Tmin=(10,'K'), Tmax=(1168.56,'K')), + NASAPolynomial(coeffs=[12.6148,0.0479503,-2.24101e-05,5.00658e-09,-4.34672e-13,-1358.06,-38.5373], Tmin=(1168.56,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (23.9643,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 5, 'C-H': 11, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 2.12 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.07518400 0.58610300 0.83711500 +C -3.19258700 -0.63625600 -0.00725800 +C -2.80680800 -1.97687000 0.52006300 +C -2.68390500 -3.07431700 -0.56145200 +C -3.96965800 -3.41041300 -1.23587800 +C -4.42173700 -3.29984400 -2.51579300 +C -5.76475700 -3.80515100 -2.52654300 +C -6.03278400 -4.18501200 -1.25267600 +O -4.95219300 -3.95384800 -0.45115200 +H -2.10996700 0.62873900 1.35698500 +H -3.84732600 0.61993400 1.62468500 +H -3.18366400 1.50050500 0.24838600 +H -3.78089900 -0.59119000 -0.91814300 +H -1.85170000 -1.90394300 1.05845300 +H -3.53575600 -2.32130200 1.27367200 +H -1.97210500 -2.75647700 -1.32801100 +H -2.27428700 -3.97998900 -0.09971200 +H -3.86475800 -2.90842900 -3.35248300 +H -6.43308200 -3.87334700 -3.37018600 +H -6.89236700 -4.61603600 -0.76828200 +""", +) + +entry( + index = 3, + label = "PB3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {5,S} {10,S} {11,S} +2 C u0 p0 c0 {4,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {6,D} {9,S} +5 C u1 p0 c0 {1,S} {2,S} {17,S} +6 C u0 p0 c0 {4,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {9,S} {20,S} +9 O u0 p2 c0 {4,S} {8,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86799,0.050677,6.15397e-06,-2.84813e-08,1.01215e-11,3469.98,13.7078], Tmin=(10,'K'), Tmax=(1226.17,'K')), + NASAPolynomial(coeffs=[14.6491,0.0435912,-1.95339e-05,4.16444e-09,-3.42988e-13,-1285.16,-49.1123], Tmin=(1226.17,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (28.9517,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (473.925,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 5, 'C-H': 11, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.66 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 7.46 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Another conformer for PB3 exists which is 1.32 kJ/mol lower.Another conformer for PB3 exists which is 1.32 kJ/mol lower. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.68516700 1.61998500 1.30759800 +C -2.78657800 0.42856600 0.34825500 +C -2.21066500 -0.83475500 0.89390500 +C -1.99011000 -2.04334200 0.02811600 +C -3.18004700 -2.95549700 -0.02304500 +C -3.42610500 -4.20711100 0.45366500 +C -4.78233000 -4.52178100 0.10709200 +C -5.26347200 -3.43847400 -0.55175800 +O -4.30232700 -2.47222500 -0.64115300 +H -1.64227300 1.84062400 1.55138300 +H -3.12736500 2.51880200 0.87020400 +H -3.20990600 1.41343900 2.24512000 +H -2.29434300 0.67147100 -0.60417900 +H -3.84530600 0.26721000 0.08169900 +H -2.20613800 -0.98400600 1.97053200 +H -1.73583600 -1.73154100 -0.99266300 +H -1.14765200 -2.63369300 0.40315000 +H -2.72628100 -4.83235500 0.98539500 +H -5.31886700 -5.43274300 0.32014700 +H -6.21125900 -3.20041100 -1.00365600 +""", +) + +entry( + index = 4, + label = "PB4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +4 C u0 p0 c0 {5,S} {6,D} {9,S} +5 C u1 p0 c0 {2,S} {4,S} {17,S} +6 C u0 p0 c0 {4,D} {7,S} {18,S} +7 C u0 p0 c0 {6,S} {8,D} {19,S} +8 C u0 p0 c0 {7,D} {9,S} {20,S} +9 O u0 p2 c0 {4,S} {8,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.70947,0.0394271,5.66509e-05,-9.70712e-08,3.95516e-11,-4361.54,15.2644], Tmin=(10,'K'), Tmax=(881.82,'K')), + NASAPolynomial(coeffs=[3.90035,0.0666233,-3.7345e-05,1.00786e-08,-1.05687e-12,-5486.27,8.18113], Tmin=(881.82,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-36.216,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (473.925,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 5, 'C-H': 11, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.79 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for PB4 exists which is 1.05 kJ/mol lower.Another conformer for PB4 exists which is 1.05 kJ/mol lower. +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 11.52 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.35985200 -0.22815000 -0.79776200 +C 2.29305400 0.54005700 -0.01327200 +C 1.69340200 -0.28632600 1.14405500 +C 0.61606600 0.43290900 1.89158600 +C 0.67035200 0.78372700 3.22508600 +C -0.23375700 1.45774000 4.06732200 +C 0.36155300 1.52860800 5.34406600 +C 1.57909600 0.91160500 5.24441500 +O 1.78928800 0.45389400 3.97862500 +H 2.94631100 -1.13973000 -1.24062700 +H 3.77097900 0.37866700 -1.60902700 +H 4.19062100 -0.52332100 -0.14941600 +H 2.72148900 1.46148300 0.39490100 +H 1.48814100 0.84908300 -0.69028800 +H 2.48986600 -0.57786400 1.83341400 +H 1.28631500 -1.21766100 0.72384900 +H -0.28170200 0.72184600 1.35488900 +H -1.19683800 1.83904400 3.76767800 +H -0.04922300 1.97754000 6.23486000 +H 2.37183000 0.72610200 5.94943600 +""", +) + +entry( + index = 5, + label = "PB5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {8,S} {9,D} +6 C u0 p0 c0 {7,D} {9,S} {19,S} +7 C u0 p0 c0 {6,D} {8,S} {20,S} +8 O u0 p2 c0 {5,S} {7,S} +9 C u1 p0 c0 {5,D} {6,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.24541,0.0817742,-0.000246164,6.67511e-07,-6.21293e-10,13817.3,15.111], Tmin=(10,'K'), Tmax=(390.592,'K')), + NASAPolynomial(coeffs=[-1.0797,0.0780647,-4.75742e-05,1.39142e-08,-1.56892e-12,14521.3,36.5986], Tmin=(390.592,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (114.855,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (469.768,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 5, 'C-H': 11, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.89 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.53 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for PB5 exists which is 0.95 kJ/mol lower.Another conformer for PB5 exists which is 0.95 kJ/mol lower. +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 7.99 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.05888000 -0.80927200 0.56461600 +C -3.18679600 0.05142500 -0.01117600 +C -2.69414500 1.08189200 -1.03222100 +C -3.83229800 1.94492900 -1.60977800 +C -3.38104300 2.93495200 -2.62402500 +C -3.30549000 4.28215100 -2.69408100 +C -2.75747000 4.68692100 -3.94337100 +C -2.51827000 3.51223300 -4.58654000 +O -2.88292000 2.44315200 -3.81795600 +H -1.31262500 -0.19302400 1.07543000 +H -1.54375600 -1.36475900 -0.22510900 +H -2.44056000 -1.53567800 1.28710800 +H -3.70458400 0.56932300 0.80542100 +H -3.93544100 -0.59587800 -0.48393400 +H -1.95077300 1.73891100 -0.56641100 +H -2.18336200 0.56997500 -1.85487300 +H -4.58997500 1.29028600 -2.05800500 +H -4.32822800 2.49620900 -0.80571200 +H -2.56968600 5.68236700 -4.31020500 +H -2.11125600 3.27272100 -5.55484800 +""", +) + +entry( + index = 6, + label = "PB6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {5,D} {9,S} {19,S} +7 C u0 p0 c0 {8,S} {9,D} {20,S} +8 O u0 p2 c0 {5,S} {7,S} +9 C u1 p0 c0 {6,S} {7,D} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.25593,0.0798923,-0.000224018,5.97901e-07,-5.53339e-10,13743.3,15.037], Tmin=(10,'K'), Tmax=(393.641,'K')), + NASAPolynomial(coeffs=[-0.86343,0.0776301,-4.72707e-05,1.38256e-08,-1.55956e-12,14409.5,35.4119], Tmin=(393.641,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (114.242,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (469.768,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 5, 'C-H': 11, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.88 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.56 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for PB6 exists which is 0.96 kJ/mol lower.Another conformer for PB6 exists which is 0.96 kJ/mol lower. +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 7.88 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.27476000 -0.94090500 -1.61412500 +C -1.66675300 -1.12852600 -0.22140500 +C -1.73138000 0.13888900 0.63707000 +C -1.11759900 -0.05337900 2.03730900 +C -1.14071200 1.17673000 2.87852100 +C -1.80145000 1.51044100 4.02709700 +C -1.39351700 2.84622300 4.29592400 +C -0.53658000 3.26201500 3.34467900 +O -0.36947300 2.22532000 2.44955800 +H -1.75537800 -0.15337700 -2.16866500 +H -2.21168800 -1.85945800 -2.20366400 +H -3.33015600 -0.65870500 -1.55025100 +H -0.62133300 -1.44554200 -0.31864400 +H -2.18521500 -1.94457300 0.29678300 +H -1.20725600 0.95519100 0.12893600 +H -2.77386500 0.45965300 0.74566800 +H -0.08034000 -0.39522800 1.93219200 +H -1.65467200 -0.84097300 2.57442800 +H -2.47579700 0.88494200 4.58846500 +H 0.01261500 4.16348400 3.14207400 +""", +) + +entry( + index = 7, + label = "PB7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {4,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {6,D} {8,S} +6 C u0 p0 c0 {5,D} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {9,D} {20,S} +8 O u0 p2 c0 {5,S} {9,S} +9 C u1 p0 c0 {7,D} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.25741,0.0788689,-0.000205119,5.33753e-07,-4.89131e-10,13644.1,14.9515], Tmin=(10,'K'), Tmax=(397.119,'K')), + NASAPolynomial(coeffs=[-0.55467,0.0771312,-4.69573e-05,1.37409e-08,-1.55123e-12,14263.4,33.8066], Tmin=(397.119,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (113.42,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (469.768,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 5, 'C-H': 11, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.88 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.56 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for PB7 exists which is 0.91 kJ/mol lower.Another conformer for PB7 exists which is 0.91 kJ/mol lower. +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 9.07 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.04414500 -1.20496800 0.84392800 +C -1.80293900 -1.01889300 -0.03315500 +C -1.66683700 0.40326700 -0.58659500 +C -0.41835900 0.58620300 -1.47058900 +C -0.27220800 1.95223400 -2.04076500 +C 0.61761100 2.96797800 -1.87943100 +C 0.19646600 4.06709400 -2.72070100 +C -0.92432700 3.59618500 -3.31237000 +O -1.24824200 2.35716500 -2.95144700 +H -3.95930400 -0.99276100 0.28278000 +H -3.11563400 -2.22845500 1.22159700 +H -3.02284500 -0.53279300 1.70724400 +H -1.83559000 -1.72940100 -0.86801300 +H -0.90560900 -1.27049800 0.54550100 +H -2.55683700 0.65686600 -1.17238300 +H -1.62570900 1.12080300 0.24094900 +H 0.48445300 0.37499800 -0.88832500 +H -0.44313900 -0.14780600 -2.28575700 +H 1.48520300 2.95191300 -1.23726400 +H 0.66188800 5.02913800 -2.84740800 +""", +) + +entry( + index = 8, + label = "PB8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {6,S} {9,S} {16,S} +2 C u0 p0 c0 {3,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {2,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +5 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +6 C u1 p0 c0 {1,S} {7,S} {20,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {9,S} {22,S} +9 O u0 p2 c0 {1,S} {8,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {1,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.4616,0.0630024,-1.00978e-05,-1.82735e-08,7.88527e-12,-10642.4,13.6226], Tmin=(10,'K'), Tmax=(1165.1,'K')), + NASAPolynomial(coeffs=[11.035,0.0569675,-2.80338e-05,6.69814e-09,-6.29114e-13,-13762.3,-29.8877], Tmin=(1165.1,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-88.4782,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (519.654,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 6, 'C-H': 13, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.92 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.42 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 22.68 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Another conformer for PB8 exists which is 2.21 kJ/mol lower.Another conformer for PB8 exists which is 2.21 kJ/mol lower. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.87540300 -0.06346800 0.48938600 +C 2.46410900 -0.63933300 0.34220000 +C 1.41434500 0.42122600 -0.00752600 +C 0.00160400 -0.15230800 -0.15554300 +C -1.05188600 0.89651900 -0.53135000 +C -2.44952600 0.38088700 -0.72024900 +C -2.83440400 0.65588200 -2.02111600 +C -1.78907800 1.30483300 -2.65417300 +O -0.71663900 1.47716000 -1.83281200 +H 3.91522600 0.68785600 1.28431300 +H 4.60201700 -0.84333800 0.73313800 +H 4.20284300 0.41888600 -0.43674500 +H 2.46538700 -1.41393000 -0.43408600 +H 2.17613700 -1.14311500 1.27318600 +H 1.69375600 0.92074400 -0.94091100 +H 1.41103300 1.19749000 0.76900100 +H -0.01298500 -0.93863800 -0.91809000 +H -0.31577900 -0.61804600 0.78576400 +H -1.00365500 1.72459800 0.19370000 +H -3.02330500 -0.11026200 0.05059100 +H -3.77950000 0.41149700 -2.48375700 +H -1.68094700 1.67974900 -3.65927300 +""", +) + +entry( + index = 9, + label = "PB9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {6,S} {7,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u1 p0 c0 {3,S} {4,S} {9,S} +7 C u0 p0 c0 {4,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {9,S} {22,S} +9 O u0 p2 c0 {6,S} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.2721,0.0787246,-0.000199847,5.72889e-07,-5.52862e-10,-4950.42,14.423], Tmin=(10,'K'), Tmax=(392.991,'K')), + NASAPolynomial(coeffs=[-2.3408,0.0881236,-5.35371e-05,1.56348e-08,-1.76181e-12,-4140.67,40.9491], Tmin=(392.991,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-41.1874,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (523.812,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 6, 'C-H': 13, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.93 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for PB9 exists which is 3.32 kJ/mol lower.Another conformer for PB9 exists which is 3.32 kJ/mol lower. +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 19.36 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.56646100 -1.32008800 -1.48294200 +C 2.86583100 -0.80184100 -0.07334300 +C 1.97396200 0.37328700 0.33992500 +C 2.28463400 0.90073000 1.76178800 +C 1.45282200 2.05804900 2.18435100 +C 0.01985900 2.05652400 2.64604000 +C -0.38962800 3.47416200 2.32091300 +C 0.62515300 4.07005900 1.69762900 +O 1.72954100 3.26566700 1.54025000 +H 2.70839600 -0.53377700 -2.23073100 +H 3.22131200 -2.15429400 -1.74956800 +H 1.53269400 -1.67024200 -1.56461500 +H 2.74689000 -1.61872300 0.64916800 +H 3.91671600 -0.49385200 -0.01296700 +H 2.09507900 1.19732800 -0.37160600 +H 0.92145900 0.06874600 0.28741500 +H 3.34265100 1.18661700 1.80698700 +H 2.14889600 0.09036800 2.48712700 +H -0.60204000 1.31138400 2.11529200 +H -0.07965900 1.81451300 3.71475900 +H -1.34583400 3.92137300 2.54438900 +H 0.73233400 5.06834100 1.30141200 +""", +) + +entry( + index = 10, + label = "PB10", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {12,S} {13,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {1,S} {6,S} {14,S} {15,S} +4 C u0 p0 c0 {7,S} {8,S} {16,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {3,S} {7,D} {9,S} +7 C u0 p0 c0 {4,S} {6,D} {21,S} +8 C u1 p0 c0 {4,S} {9,S} {22,S} +9 O u0 p2 c0 {6,S} {8,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {1,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.23659,0.0789494,-0.000158228,3.94022e-07,-3.56074e-10,-5382.14,15.0159], Tmin=(10,'K'), Tmax=(412.618,'K')), + NASAPolynomial(coeffs=[-0.938979,0.0844107,-5.07816e-05,1.47424e-08,-1.65546e-12,-4739.46,35.0764], Tmin=(412.618,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-44.7714,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (519.654,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 6, 'C-H': 13, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.91 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.47 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for PB10 exists which is 0.80 kJ/mol lower.Another conformer for PB10 exists which is 0.80 kJ/mol lower. +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 11.47 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.50254000 1.31800600 0.47446100 +C -3.68269500 0.35675600 0.30770400 +C -3.27469900 -0.99700400 -0.28216300 +C -4.46405200 -1.96084400 -0.45061800 +C -4.07372400 -3.29605400 -0.98470600 +C -4.36106500 -3.93484200 -2.12186000 +C -3.67261200 -5.27951500 -2.12767100 +C -2.89667700 -5.18877400 -0.84840000 +O -3.23610800 -4.03696000 -0.16156900 +H -2.02359900 1.52666700 -0.48718600 +H -2.82257300 2.27283900 0.90024600 +H -1.74110900 0.89627900 1.13766700 +H -4.44247100 0.81907500 -0.33447400 +H -4.16330700 0.19613300 1.28039700 +H -2.79807500 -0.84620900 -1.25779600 +H -2.52412900 -1.46884200 0.35998300 +H -5.20974900 -1.52558400 -1.12221900 +H -4.95184000 -2.10130900 0.52210600 +H -4.99428500 -3.55522600 -2.90909800 +H -3.02829200 -5.42786000 -3.00777700 +H -4.38957900 -6.11973300 -2.14049700 +H -2.53294000 -5.99209000 -0.22502100 +""", +) + +entry( + index = 11, + label = "PB11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +6 C u1 p0 c0 {1,S} {7,S} {20,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {9,S} {22,S} +9 O u0 p2 c0 {1,S} {8,S} +10 O u0 p2 c0 {1,S} {23,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.77815,0.0256921,0.000662404,-3.43751e-06,5.9816e-09,-35146.1,13.6953], Tmin=(10,'K'), Tmax=(172.695,'K')), + NASAPolynomial(coeffs=[1.94883,0.088289,-5.69798e-05,1.77579e-08,-2.12429e-12,-35113,18.4347], Tmin=(172.695,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-291.538,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (540.441,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 1, 'C-C': 6, 'C=C': 1, 'C-H': 12, 'C-O': 3} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.96 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.70 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 25.55 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Another conformer for PB11 exists which is 0.80 kJ/mol lower.Another conformer for PB11 exists which is 0.80 kJ/mol lower. +pivots: [5, 6], dihedral: [4, 5, 6, 20], rotor symmetry: 1, max scan energy: 21.60 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.60167200 0.38907500 0.48005700 +C 2.27271800 0.74772600 -0.19099500 +C 2.01600600 2.25814300 -0.24016500 +C 0.68572400 2.60814100 -0.91607800 +C 0.39096300 4.10752600 -0.98422000 +O 0.44786300 4.60814300 0.32619300 +C -0.85934200 4.49086600 -1.73202900 +C -0.50846500 5.26062100 -2.82500300 +C 0.87317700 5.38692500 -2.83269900 +O 1.45714700 4.75050800 -1.79046200 +H 3.63285500 0.75290600 1.51170000 +H 4.44596900 0.83726100 -0.05288700 +H 3.75937100 -0.69278400 0.50356000 +H 2.25785300 0.34175100 -1.21006800 +H 1.45051500 0.25634900 0.34384000 +H 2.82993200 2.75254200 -0.78013600 +H 2.02072600 2.66739600 0.77408000 +H 0.66537600 2.21960000 -1.93887800 +H -0.14603600 2.14138300 -0.37695100 +H 0.13781600 5.52101400 0.30302800 +H -1.84389900 4.17811200 -1.41992700 +H -1.17272500 5.69938600 -3.55510600 +H 1.53476300 5.90832900 -3.50682500 +""", +) + +entry( + index = 12, + label = "PB12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {7,S} {10,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u1 p0 c0 {3,S} {4,S} {9,S} +7 C u0 p0 c0 {4,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {9,S} {22,S} +9 O u0 p2 c0 {6,S} {8,S} +10 O u0 p2 c0 {4,S} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.43347,0.0686688,-1.2554e-05,-1.93249e-08,8.65887e-12,-25566.5,14.5887], Tmin=(10,'K'), Tmax=(1151.59,'K')), + NASAPolynomial(coeffs=[12.1946,0.0601119,-2.99007e-05,7.21203e-09,-6.82923e-13,-29034.8,-35.2127], Tmin=(1151.59,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-212.553,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (548.755,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 6, 'H-O': 1, 'C-H': 12, 'C-O': 3} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.02 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.59 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for PB12 exists which is 1.73 kJ/mol lower.Another conformer for PB12 exists which is 1.73 kJ/mol lower. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [9, 10], dihedral: [5, 9, 10, 23], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.83091000 2.58436400 -0.52935600 +C 3.25838500 2.07500500 -0.74790300 +C 3.36231900 0.54744500 -0.70728200 +C 4.80505600 0.03258900 -0.93475300 +C 4.94667800 -1.44077400 -0.86526500 +O 4.90237400 -2.02603800 0.38762500 +C 4.84565300 -3.38798200 0.18644700 +C 4.79808000 -3.73426100 -1.10179000 +C 4.75732300 -2.47662700 -1.93385700 +O 3.53760000 -2.32618000 -2.71222500 +H 1.15278600 2.19807700 -1.29650500 +H 1.78644400 3.67625600 -0.56583300 +H 1.44330200 2.26819300 0.44408400 +H 3.63122900 2.43643100 -1.71394300 +H 3.92070900 2.50299900 0.01440600 +H 3.00543900 0.17890200 0.26115300 +H 2.71381600 0.11153400 -1.47420200 +H 5.46671900 0.49158700 -0.18925400 +H 5.15106700 0.36433800 -1.91941800 +H 4.85511000 -3.97643900 1.09099200 +H 4.75045200 -4.73659300 -1.49769600 +H 5.53355000 -2.43076000 -2.70598800 +H 2.80272000 -2.47149600 -2.10401800 +""", +) + +entry( + index = 13, + label = "PB13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {7,S} {8,S} {10,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {3,S} {7,D} {9,S} +7 C u0 p0 c0 {4,S} {6,D} {21,S} +8 C u1 p0 c0 {4,S} {9,S} {22,S} +9 O u0 p2 c0 {6,S} {8,S} +10 O u0 p2 c0 {4,S} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.27298,0.0803147,-4.57417e-05,1.13749e-08,-7.91673e-13,-25990.2,16.0796], Tmin=(10,'K'), Tmax=(1494.37,'K')), + NASAPolynomial(coeffs=[21.8566,0.0412723,-1.72929e-05,3.47515e-09,-2.71713e-13,-32739.1,-85.0382], Tmin=(1494.37,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-216.16,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (540.441,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 6, 'H-O': 1, 'C-H': 12, 'C-O': 3} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.91 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for PB13 exists which is 3.51 kJ/mol lower.Another conformer for PB13 exists which is 3.51 kJ/mol lower. +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 19.45 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 10.86 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 22], rotor symmetry: 1, max scan energy: 13.95 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.63768900 0.93071500 2.21720100 +C 1.83338200 -0.04332800 1.35195400 +C 2.69529800 -1.15107800 0.73760900 +C 1.88165000 -2.13124500 -0.12891900 +C 2.71271700 -3.19157800 -0.76302300 +C 2.74761200 -4.52280100 -0.63803000 +C 3.85033500 -5.08624100 -1.50168900 +O 4.87767700 -5.79899700 -0.77345900 +C 4.31331900 -3.82885500 -2.16259800 +O 3.66422400 -2.72796800 -1.67041800 +H 3.42171900 1.42245800 1.63331700 +H 3.12204400 0.41246200 3.05053300 +H 1.99808700 1.71090600 2.63832400 +H 1.33141200 0.50974400 0.54895600 +H 1.03641400 -0.49545700 1.95483900 +H 3.19683200 -1.71258500 1.53455100 +H 3.48602600 -0.70620800 0.12501500 +H 1.10921300 -2.61609000 0.47465700 +H 1.36673500 -1.56981600 -0.91828700 +H 2.11213600 -5.11743300 -0.00014200 +H 3.50022700 -5.84064900 -2.21624500 +H 5.21171800 -5.19026400 -0.10353100 +H 5.14704100 -3.64554900 -2.82009900 +""", +) + +entry( + index = 14, + label = "PB14", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {6,S} +2 O u0 p2 c0 {4,S} {15,S} +3 O u0 p2 c0 {5,S} {14,S} +4 C u0 p0 c0 {1,S} {2,S} {7,S} {9,S} +5 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +6 C u0 p0 c0 {1,S} {5,S} {8,D} +7 C u1 p0 c0 {4,S} {8,S} {12,S} +8 C u0 p0 c0 {6,D} {7,S} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80608,0.0123602,0.000213186,-4.76189e-07,3.18529e-10,-43508.2,14.0243], Tmin=(10,'K'), Tmax=(502.17,'K')), + NASAPolynomial(coeffs=[3.0133,0.0576182,-3.83263e-05,1.2141e-08,-1.46226e-12,-43919.6,12.4139], Tmin=(502.17,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-361.8,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (353.365,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'H-O': 2, 'C-C': 3, 'C=C': 1, 'C-H': 5, 'C-O': 4} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [9, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [6, 7], dihedral: [5, 6, 7, 15], rotor symmetry: 1, max scan energy: 22.32 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.39903100 -0.91008000 1.00354200 +C 1.74670800 0.36908000 0.46921100 +C 1.98531800 0.32244000 -0.99745700 +C 1.33484400 0.89723000 -2.08257200 +C 1.95608400 0.47012700 -3.24093300 +C 3.05303500 -0.48302800 -2.86744300 +O 2.92279200 -1.78115100 -3.36567100 +O 3.01081700 -0.48249500 -1.39998800 +H 2.11243100 -1.51249500 0.76585900 +H 2.63960800 0.76531000 0.97570200 +H 0.91133800 1.03654200 0.68397500 +H 0.48402500 1.55842600 -2.00584100 +H 1.72566900 0.73162200 -4.26213400 +H 4.06396000 -0.17227600 -3.14467200 +H 1.99347200 -2.03133800 -3.28738800 +""", +) + +entry( + index = 15, + label = "PB15", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {7,S} {9,S} {10,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {3,S} {8,D} {9,S} +7 C u1 p0 c0 {4,S} {8,S} {21,S} +8 C u0 p0 c0 {6,D} {7,S} {22,S} +9 O u0 p2 c0 {4,S} {6,S} +10 O u0 p2 c0 {4,S} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.25869,0.075439,-3.01202e-05,-4.53347e-09,4.44475e-12,-35055.6,15.9068], Tmin=(10,'K'), Tmax=(1158.57,'K')), + NASAPolynomial(coeffs=[12.6582,0.0591093,-2.98519e-05,7.32329e-09,-7.05537e-13,-38315.6,-35.4936], Tmin=(1158.57,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-291.495,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (540.441,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 1, 'C-C': 6, 'H-O': 1, 'C-H': 12, 'C-O': 3} +1D rotors: +pivots: [1, 2], dihedral: [11, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.92 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.51 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for PB15 exists which is 0.97 kJ/mol lower.Another conformer for PB15 exists which is 0.97 kJ/mol lower. +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 9.27 kJ/mol +pivots: [8, 9], dihedral: [7, 8, 9, 23], rotor symmetry: 1, max scan energy: 22.06 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 4.18305500 1.02961200 0.84759100 +C 3.33097800 1.31788000 -0.39155000 +C 2.57397100 0.08620600 -0.89797700 +C 1.71693200 0.37911800 -2.14780500 +C 0.92483600 -0.78913700 -2.61150500 +C 0.97865700 -1.54739700 -3.77460400 +C 0.02952500 -2.55208200 -3.69159900 +C -0.65799300 -2.43891600 -2.36427900 +O -0.54565200 -3.55271800 -1.52523800 +O -0.02562400 -1.26460600 -1.75656100 +H 4.93706900 0.26400400 0.64007700 +H 4.70632400 1.92674700 1.18920300 +H 3.56532100 0.66892100 1.67563300 +H 3.97117600 1.70673800 -1.19300600 +H 2.61163400 2.11356700 -0.16336900 +H 1.92171700 -0.29959500 -0.10818900 +H 3.28620600 -0.71356200 -1.13328100 +H 1.03001100 1.20425200 -1.91539000 +H 2.35521500 0.71695100 -2.96991500 +H 1.66176500 -1.36407200 -4.59137100 +H -0.21502300 -3.30846700 -4.42115700 +H -1.72999900 -2.22497000 -2.40358600 +H 0.36205500 -3.87423900 -1.59387700 +""", +) + +entry( + index = 16, + label = "PB16", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {1,S} {4,D} {9,S} +6 C u1 p0 c0 {2,S} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.1537,-0.0147656,0.000219245,-3.93122e-07,2.25597e-10,6062.27,10.4373], Tmin=(10,'K'), Tmax=(563.018,'K')), + NASAPolynomial(coeffs=[0.720469,0.043979,-2.87874e-05,8.94419e-09,-1.05631e-12,5904.39,20.1931], Tmin=(563.018,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (50.3816,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 2, 'C-H': 5, 'C-O': 2} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [7, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.02109400 -0.18580200 0.10117700 +C 0.64839300 -0.17889700 0.04738200 +C -0.32184000 -1.19639500 0.13726200 +C -1.58221300 -0.57941500 0.01147700 +C -1.34755000 0.76121700 -0.14719100 +O -0.01480000 1.02782500 -0.12915400 +H 2.55099200 -1.11709000 0.23811600 +H 2.58159100 0.73312800 0.00782900 +H -0.11190800 -2.24481100 0.27651700 +H -2.55049400 -1.05429700 0.03354900 +H -1.99657600 1.61076300 -0.27849800 +""", +) + +entry( + index = 17, + label = "PB17", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {3,S} {6,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {2,S} {4,D} +4 C u0 p0 c0 {3,D} {5,S} {10,S} +5 C u0 p0 c0 {4,S} {6,D} {11,S} +6 C u0 p0 c0 {1,S} {5,D} {14,S} +7 C u1 p0 c0 {2,S} {12,S} {13,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {7,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89588,0.00651104,0.000174717,-3.51549e-07,2.20617e-10,11207.2,13.151], Tmin=(10,'K'), Tmax=(501.088,'K')), + NASAPolynomial(coeffs=[0.246218,0.0562825,-3.60518e-05,1.10582e-08,-1.29971e-12,11313.9,25.6513], Tmin=(501.088,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (93.1513,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 3, 'C-H': 7, 'C-O': 2} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for PB17 exists which is 0.71 kJ/mol lower.Another conformer for PB17 exists which is 0.71 kJ/mol lower. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.29162500 -0.18453300 -0.60780400 +C -1.42469600 0.18238700 0.54717500 +C 0.04009400 0.06265500 0.26917600 +C 0.79280600 0.07814000 -0.86497700 +C 2.16071200 -0.05202600 -0.45140900 +C 2.13922700 -0.13602800 0.90186500 +O 0.85477300 -0.06968800 1.36020700 +H -3.27528000 0.25317900 -0.71520600 +H -2.01880800 -1.00566100 -1.25868700 +H -1.64767400 -0.45970700 1.41719500 +H -1.65816300 1.20141500 0.88416000 +H 0.42076100 0.17874100 -1.87181300 +H 3.03527800 -0.07982200 -1.08184200 +H 2.90066000 -0.24486700 1.65522500 +""", +) + +entry( + index = 18, + label = "PB18", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {2,S} {8,S} {9,S} {10,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 C u0 p0 c0 {5,S} {7,D} {14,S} +7 C u0 p0 c0 {1,S} {6,D} {17,S} +8 C u1 p0 c0 {3,S} {15,S} {16,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {6,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.9088,0.037347,2.08282e-05,-4.07077e-08,1.44137e-11,7557.59,14.7203], Tmin=(10,'K'), Tmax=(1114.65,'K')), + NASAPolynomial(coeffs=[9.48871,0.0429339,-2.11549e-05,5.01505e-09,-4.64416e-13,4722.65,-19.942], Tmin=(1114.65,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (62.9432,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (399.095,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C=C': 2, 'C-C': 4, 'C-H': 9, 'C-O': 2} +1D rotors: +pivots: [1, 2], dihedral: [9, 1, 2, 3], rotor symmetry: 1, max scan energy: 0.92 kJ/mol (set as a FreeRotor) +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for PB18 exists which is 0.56 kJ/mol lower.Another conformer for PB18 exists which is 0.56 kJ/mol lower. +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 8.62 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.82252500 -1.18008700 0.90643600 +C 2.29079800 0.19853200 0.59931400 +C 1.13430900 1.21021100 0.42334700 +C 1.59203900 2.60318600 0.16373900 +C 1.49082000 3.44434300 -0.90216700 +C 2.15622500 4.66117100 -0.53451500 +C 2.61573100 4.47152500 0.72720100 +O 2.28257100 3.22407600 1.17091400 +H 2.42059300 -2.04406600 0.64546500 +H 0.94608000 -1.34082100 1.52427000 +H 2.94343000 0.57168900 1.40576000 +H 2.91440400 0.19880500 -0.30191700 +H 0.49706400 0.89840300 -0.40813400 +H 0.51020800 1.19262400 1.32519100 +H 0.99937000 3.22631800 -1.83729000 +H 2.27197400 5.55144400 -1.13203700 +H 3.16643300 5.08430400 1.42037900 +""", +) + diff --git a/input/thermo/libraries/2BF_thermo_2.py b/input/thermo/libraries/2BF_thermo_2.py new file mode 100755 index 0000000000..8cef37e3f4 --- /dev/null +++ b/input/thermo/libraries/2BF_thermo_2.py @@ -0,0 +1,973 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2BF_thermo_2" +shortDesc = "" +longDesc = """ +ARC v1.1.0 +ARC project 2BF_thermo_2 + +Levels of theory used: + +Conformers: wb97xd/def2svp, software: gaussian (dft) +TS guesses: None +Composite method: cbs-qb3, software: gaussian (composite) (using a fine grid) +Frequencies: b3lyp/cbsb7, software: gaussian (dft) +Rotor scans: b3lyp/cbsb7, software: gaussian (dft) +Using p-type bond additivity corrections for thermo + +Using the following ESS settings: {'gaussian': ['local'], 'molpro': ['local']} + +Considered the following species and TSs: +Species PBROO1 (run time: 1 day, 15:23:55) +Species PBROO2 (run time: 3 days, 1:37:36) +Species PBROO3 (run time: 15:16:21) +Species PBROO4 (run time: 21:53:56) +Species PBROO5 (run time: 2 days, 3:05:09) +Species PBROO6 (run time: 1 day, 9:37:54) +Species PBROO7 (run time: 1 day, 2:49:21) +Species PBROO8 (run time: 15:45:30) +Species PBROO9 (run time: 10:10:59) +Species PBROO10 (run time: 4:55:57) +Species PBROO11 (run time: 3:25:33) +Species PBROO12 (run time: 0:38:34) +Species PBROO13 (run time: 0:03:51) + +Overall time since project initiation: 1.0 days, 08:53:21 +""" +entry( + index = 0, + label = "PBROO1", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {6,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,S} {15,S} {16,S} +3 C u0 p0 c0 {2,S} {4,S} {13,S} {14,S} +4 C u0 p0 c0 {3,S} {5,S} {11,S} {12,S} +5 C u0 p0 c0 {4,S} {17,S} {18,S} {19,S} +6 C u1 p0 c0 {1,S} {7,S} {20,S} +7 C u0 p0 c0 {6,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {9,S} {22,S} +9 O u0 p2 c0 {1,S} {8,S} +10 O u0 p2 c0 {1,S} {23,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {2,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {6,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 O u1 p2 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.31539,0.182367,-0.000789284,1.89858e-06,-1.60768e-09,-22759,19.4784], Tmin=(10,'K'), Tmax=(390.421,'K')), + NASAPolynomial(coeffs=[2.46222,0.0856637,-5.1994e-05,1.50687e-08,-1.68105e-12,-22044.9,28.2], Tmin=(390.421,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-189.29,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (544.598,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 12, 'C-O': 3, 'C=C': 1, 'C-C': 6, 'O-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.88 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.54 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 19.17 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[7, 11]]) broke during the scan. But unable to propose troubleshooting methods.Bond ([[7, 11]]) broke during the scan. But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: Bond ([[5, 6]]) broke during the scan. But unable to propose troubleshooting methods.Bond ([[5, 6]]) broke during the scan. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 1.28625400 1.16700800 0.86498000 +C 1.79644600 0.17580500 -0.18468500 +C 3.02137700 -0.61687300 0.28268800 +C 3.53064500 -1.61452700 -0.77509000 +C 4.70320800 -2.41913800 -0.33103300 +O 3.81197300 -5.11621000 -2.00181000 +O 4.21805500 -5.96443600 -1.24615800 +C 6.00578800 -2.48460400 -0.72424300 +C 6.64380300 -3.45747700 0.11413300 +C 5.68436600 -3.91347400 0.95775700 +O 4.49571700 -3.29216900 0.70367400 +H 0.41130700 1.71479900 0.50468100 +H 2.05561400 1.90160200 1.12216500 +H 0.99991000 0.65240100 1.78734400 +H 0.99347500 -0.52338200 -0.44793300 +H 2.04394500 0.71561700 -1.10701300 +H 2.77740300 -1.16501400 1.19897000 +H 3.83224800 0.07388600 0.54160800 +H 2.71445800 -2.29268200 -1.05274000 +H 3.81558600 -1.07838400 -1.68540500 +H 6.45714500 -1.91150900 -1.51878000 +H 7.67487900 -3.77231300 0.08616900 +H 5.67406600 -4.63887300 1.75314100 +""", +) + +entry( + index = 1, + label = "PBROO2", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {6,S} {7,S} {10,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u1 p0 c0 {3,S} {4,S} {9,S} +7 C u0 p0 c0 {4,S} {8,D} {21,S} +8 C u0 p0 c0 {7,D} {9,S} {22,S} +9 O u0 p2 c0 {6,S} {8,S} +10 O u0 p2 c0 {4,S} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 O u1 p2 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.53003,0.163034,-0.000737409,1.90399e-06,-1.69524e-09,-22687.4,21.0665], Tmin=(10,'K'), Tmax=(381.529,'K')), + NASAPolynomial(coeffs=[-0.275707,0.0910486,-5.57319e-05,1.62495e-08,-1.82054e-12,-21735.3,41.5709], Tmin=(381.529,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-188.701,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (548.755,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 12, 'C-O': 3, 'C=C': 1, 'C-C': 6, 'O-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.97 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Bond ([[10, 15]]) broke during the scan. But unable to propose troubleshooting methods.Bond ([[10, 15]]) broke during the scan. But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[10, 15]]) broke during the scan. But unable to propose troubleshooting methods.Bond ([[10, 15]]) broke during the scan. But unable to propose troubleshooting methods. +pivots: [9, 10], dihedral: [5, 9, 10, 11], rotor symmetry: 2, max scan energy: 1.33 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.62507600 -0.22448300 0.79123100 +C 2.20844800 0.35651100 0.82110000 +C 1.25695300 -0.35515800 -0.14726900 +C -0.18557700 0.19884900 -0.16170100 +C -0.98011600 -0.06046600 1.07405900 +O -0.73139400 0.73096300 2.16485900 +C -1.55403200 0.31201500 3.17062000 +C -2.32207100 -0.72366900 2.74978000 +C -1.94957000 -0.96583800 1.38655500 +O 1.16117900 -1.81004000 3.78474300 +O 1.11896200 -2.60021200 2.87454200 +H 4.06326400 -0.15633200 -0.20965000 +H 3.62411600 -1.28021100 1.07997500 +H 4.28740200 0.30664200 1.48022700 +H 1.80948600 0.29956200 1.83744700 +H 2.24331500 1.42349400 0.56915800 +H 1.65966100 -0.27711100 -1.16458900 +H 1.22171700 -1.42415900 0.09168000 +H -0.15758800 1.27885900 -0.34818000 +H -0.72907200 -0.24983300 -0.99796900 +H -1.47038400 0.84956200 4.09961500 +H -3.06362800 -1.24909600 3.33035200 +H -2.35379400 -1.71468800 0.72367700 +""", +) + +entry( + index = 2, + label = "PBROO3", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,S} {9,S} +2 C u0 p0 c0 {3,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,S} {12,S} {13,S} +4 C u0 p0 c0 {6,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {1,S} {3,S} {7,D} +6 C u1 p0 c0 {2,S} {4,S} {17,S} +7 C u0 p0 c0 {5,D} {8,S} {18,S} +8 C u0 p0 c0 {7,S} {9,D} {19,S} +9 C u0 p0 c0 {1,S} {8,D} {20,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {6,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {8,S} +20 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.96064,0.0453376,2.23208e-05,-4.41171e-08,1.51244e-11,2865.56,13.9798], Tmin=(10,'K'), Tmax=(1168.6,'K')), + NASAPolynomial(coeffs=[12.6167,0.0479464,-2.24073e-05,5.00566e-09,-4.34565e-13,-1358.76,-38.5474], Tmin=(1168.6,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (23.9644,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (478.082,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 11, 'C-O': 2, 'C=C': 2, 'C-C': 5} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 2.12 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.07518600 0.58610100 0.83711800 +C -3.19258700 -0.63625700 -0.00725500 +C -2.80681200 -1.97687100 0.52006600 +C -2.68390600 -3.07431800 -0.56144900 +C -3.96965700 -3.41041300 -1.23587900 +C -4.42173200 -3.29984300 -2.51579500 +C -5.76475200 -3.80514800 -2.52654900 +C -6.03278300 -4.18501000 -1.25268400 +O -4.95219500 -3.95384700 -0.45115600 +H -2.10997000 0.62873600 1.35699200 +H -3.84733000 0.61993300 1.62468600 +H -3.18366300 1.50050300 0.24839000 +H -3.78089700 -0.59119000 -0.91814200 +H -1.85170500 -1.90394600 1.05845900 +H -3.53576200 -2.32130300 1.27367300 +H -1.97210300 -2.75647900 -1.32800600 +H -2.27429000 -3.97999100 -0.09970800 +H -3.86475000 -2.90842800 -3.35248300 +H -6.43307500 -3.87334300 -3.37019500 +H -6.89236900 -4.61603300 -0.76829200 +""", +) + +entry( + index = 3, + label = "PBROO4", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {6,S} {15,S} {16,S} +4 C u0 p0 c0 {7,S} {9,S} {10,S} {17,S} +5 C u0 p0 c0 {2,S} {18,S} {19,S} {20,S} +6 C u0 p0 c0 {3,S} {8,D} {9,S} +7 C u1 p0 c0 {4,S} {8,S} {21,S} +8 C u0 p0 c0 {6,D} {7,S} {22,S} +9 O u0 p2 c0 {4,S} {6,S} +10 O u0 p2 c0 {4,S} {23,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {5,S} +19 H u0 p0 c0 {5,S} +20 H u0 p0 c0 {5,S} +21 H u0 p0 c0 {7,S} +22 H u0 p0 c0 {8,S} +23 O u1 p2 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.94071,0.105576,-0.000201425,3.7793e-07,-2.95681e-10,-8386.74,17.5646], Tmin=(10,'K'), Tmax=(412.369,'K')), + NASAPolynomial(coeffs=[2.82945,0.0857808,-5.34875e-05,1.60061e-08,-1.8422e-12,-8200.08,20.1548], Tmin=(412.369,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-69.7557,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (540.441,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 12, 'C-O': 3, 'C=C': 1, 'C-C': 6, 'O-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.84 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 26.54 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 18.08 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 12.17 kJ/mol +* Invalidated! pivots: [8, 9], dihedral: [7, 8, 9, 10], invalidation reason: Bond ([[8, 9]]) broke during the scan. But unable to propose troubleshooting methods.Bond ([[8, 9]]) broke during the scan. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.82677000 2.25748300 -0.84849000 +C 2.72319900 0.81249000 -1.34400200 +C 1.45490000 0.10675900 -0.85330700 +C 1.29845700 -1.34053500 -1.37248900 +C 2.37572700 -2.25761100 -0.92443100 +C 3.31401200 -3.02293500 -1.60076400 +C 4.10235100 -3.67716500 -0.66671600 +C 3.66329300 -3.21482800 0.66780000 +O 4.72980000 -2.32380300 1.25913200 +O 4.66522300 -2.29878600 2.57271400 +O 2.52272700 -2.41292200 0.43471600 +H 2.84051400 2.29861700 0.24473900 +H 3.74084300 2.73616200 -1.20939000 +H 1.97861300 2.85782200 -1.19262400 +H 3.60265900 0.25055700 -1.01162800 +H 2.74505400 0.79821900 -2.44098800 +H 0.57204500 0.67582200 -1.16564100 +H 1.44548300 0.08905600 0.24102900 +H 1.27373100 -1.35024000 -2.46622900 +H 0.33307900 -1.73326300 -1.02682600 +H 3.39491500 -3.08394100 -2.67559300 +H 4.93195000 -4.34485600 -0.83333500 +H 3.46139100 -3.93189100 1.46320900 +""", +) + +entry( + index = 4, + label = "PBROO5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +3 C u0 p0 c0 {1,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {9,S} {21,S} +9 O u0 p2 c0 {5,S} {8,S} +10 O u0 p2 c0 {1,S} {22,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 O u1 p2 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.09608,0.0920506,-0.000161511,3.37721e-07,-2.96316e-10,-16464.3,16.8378], Tmin=(10,'K'), Tmax=(389.323,'K')), + NASAPolynomial(coeffs=[1.76811,0.0849098,-5.3919e-05,1.6357e-08,-1.90172e-12,-16203.4,24.0148], Tmin=(389.323,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-136.908,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (515.497,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 11, 'C-O': 3, 'C=C': 2, 'C-C': 5, 'O-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.04 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.42 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Another conformer for PBROO5 exists which is 2.16 kJ/mol lower.Another conformer for PBROO5 exists which is 2.16 kJ/mol lower. +pivots: [3, 10], dihedral: [2, 3, 10, 11], rotor symmetry: 1, max scan energy: 12.93 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 11.86 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.84026100 -0.99866100 0.57182400 +C -3.09995000 -0.82626000 -0.75747700 +C -1.85997300 0.04955700 -0.65558700 +C -1.01619800 0.13624300 -1.93752300 +C -0.31552200 -1.13418500 -2.26869900 +C -0.39983600 -2.01516500 -3.30353100 +C 0.55819100 -3.05041300 -3.04311200 +C 1.15188800 -2.72625800 -1.86756000 +O 0.63367200 -1.56203900 -1.37896400 +O -2.35080700 1.40349000 -0.34333100 +O -1.38944400 2.19888400 0.07803800 +H -4.16450700 -0.03497300 0.96984600 +H -3.19946600 -1.47390400 1.32038200 +H -4.72547200 -1.62620000 0.44435300 +H -3.76702100 -0.39089100 -1.51029700 +H -2.78576400 -1.79981800 -1.14530200 +H -1.22728900 -0.24086700 0.18620800 +H -0.28727200 0.93933600 -1.79037400 +H -1.65747700 0.41689700 -2.77729400 +H -1.05963800 -1.93497300 -4.15302300 +H 0.77183600 -3.91361100 -3.65297300 +H 1.92050600 -3.18447300 -1.26888600 +""", +) + +entry( + index = 5, + label = "PBROO6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {15,S} +3 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +4 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {2,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {9,S} {21,S} +9 O u0 p2 c0 {5,S} {8,S} +10 O u0 p2 c0 {2,S} {22,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {2,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 O u1 p2 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.10992,0.091946,-0.000182184,4.20009e-07,-3.81631e-10,-15193.6,15.5918], Tmin=(10,'K'), Tmax=(386.562,'K')), + NASAPolynomial(coeffs=[0.98,0.0865417,-5.47219e-05,1.65303e-08,-1.91478e-12,-14823.8,26.4952], Tmin=(386.562,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-126.345,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (519.654,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 11, 'C-O': 3, 'C=C': 2, 'C-C': 5, 'O-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.06 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 25.09 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 10.82 kJ/mol +* Invalidated! pivots: [4, 7], dihedral: [3, 4, 7, 8], invalidation reason: Another conformer for PBROO6 exists which is 1.54 kJ/mol lower.Another conformer for PBROO6 exists which is 1.54 kJ/mol lower. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.93750900 1.02415100 0.01428100 +C 2.08122100 -0.24501500 -0.02141100 +C 2.64152500 -1.35156100 0.88026600 +C 1.77880900 -2.61060100 0.89436800 +O 2.32188400 -3.54633300 1.93048200 +O 2.06458900 -3.11809600 3.14550800 +C 1.72741200 -3.37158800 -0.37523900 +C 0.72103300 -4.03059800 -1.01506700 +C 1.28936500 -4.59521500 -2.20000900 +C 2.60060600 -4.23935500 -2.19227100 +O 2.88687200 -3.49303800 -1.09284600 +H 3.95760200 0.82144700 -0.32525700 +H 2.51983900 1.80046200 -0.63187900 +H 2.99995400 1.43141900 1.02779600 +H 2.01086300 -0.60949400 -1.05138900 +H 1.05814300 -0.00474300 0.29159000 +H 3.65190600 -1.62361200 0.56109600 +H 2.70588400 -0.99592900 1.91244200 +H 0.76226300 -2.39032700 1.22559400 +H -0.30110100 -4.10688900 -0.67919700 +H 0.78872600 -5.18402300 -2.95166100 +H 3.42458400 -4.42503200 -2.86024300 +""", +) + +entry( + index = 6, + label = "PBROO7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {13,S} {14,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {5,S} {15,S} {16,S} +4 C u0 p0 c0 {2,S} {10,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {9,S} {21,S} +9 O u0 p2 c0 {5,S} {8,S} +10 O u0 p2 c0 {4,S} {22,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {1,S} +14 H u0 p0 c0 {1,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {3,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 O u1 p2 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[2.6501,0.149705,-0.000665416,1.73271e-06,-1.56018e-09,-14111.5,17.5631], Tmin=(10,'K'), Tmax=(377.585,'K')), + NASAPolynomial(coeffs=[0.0446138,0.0865149,-5.37043e-05,1.58421e-08,-1.79207e-12,-13267.6,36.1658], Tmin=(377.585,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-117.392,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (515.497,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 11, 'C-O': 3, 'C=C': 2, 'C-C': 5, 'O-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 11.51 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 19.78 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 21.98 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: Another conformer for PBROO7 exists which is 1.65 kJ/mol lower.Another conformer for PBROO7 exists which is 1.65 kJ/mol lower. +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 8.58 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.25121200 2.59946700 1.18392700 +O 2.52438900 1.31156500 1.24824600 +C 3.69801800 0.97252700 0.44126000 +C 3.40342500 1.08314600 -1.04623900 +C 2.35021000 0.08803400 -1.54349500 +C 2.04499600 0.25764700 -3.04375300 +C 1.06246800 -0.73145700 -3.56921900 +C -0.20381700 -0.63369000 -4.05871900 +C -0.62281800 -1.96510300 -4.39134200 +C 0.41817200 -2.77586400 -4.07880700 +O 1.45552700 -2.04377700 -3.57631700 +H 3.92749200 -0.05033500 0.74738400 +H 4.49962200 1.64457100 0.75205000 +H 4.34776400 0.93133800 -1.58269500 +H 3.08813100 2.11180600 -1.24902100 +H 2.69454400 -0.93585700 -1.36385600 +H 1.42537500 0.21344300 -0.97288500 +H 1.64935400 1.26023300 -3.23057400 +H 2.97928600 0.17601000 -3.61367600 +H -0.77219100 0.27615900 -4.17094700 +H -1.57045100 -2.26934800 -4.80649500 +H 0.58310900 -3.83766100 -4.14674600 +""", +) + +entry( + index = 7, + label = "PBROO8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {14,S} {15,S} +4 C u0 p0 c0 {1,S} {16,S} {17,S} {18,S} +5 C u0 p0 c0 {3,S} {6,D} {9,S} +6 C u0 p0 c0 {5,D} {7,S} {19,S} +7 C u0 p0 c0 {6,S} {8,D} {20,S} +8 C u0 p0 c0 {7,D} {9,S} {21,S} +9 O u0 p2 c0 {5,S} {8,S} +10 O u0 p2 c0 {1,S} {22,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {4,S} +18 H u0 p0 c0 {4,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +22 O u1 p2 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.54086,0.0801163,-4.71942e-05,1.1668e-08,-7.1851e-13,-16930.6,16.0338], Tmin=(10,'K'), Tmax=(1510.64,'K')), + NASAPolynomial(coeffs=[28.1431,0.029054,-1.0474e-05,1.63348e-09,-7.9062e-14,-25970.4,-118.125], Tmin=(1510.64,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-140.772,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (511.34,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 11, 'C-O': 3, 'C=C': 2, 'C-C': 5, 'O-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [12, 1, 2, 3], rotor symmetry: 3, max scan energy: 12.98 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 26.51 kJ/mol +pivots: [2, 10], dihedral: [1, 2, 10, 11], rotor symmetry: 1, max scan energy: 11.07 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 22.32 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 12.47 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -2.98308700 0.93016500 0.93862400 +C -2.19469500 0.14894900 -0.09889500 +C -0.70063200 0.05856100 0.17841400 +C 0.10703500 -0.63093300 -0.94147500 +C 0.13598900 0.13146100 -2.22194900 +C -0.34670300 -0.10497700 -3.47277000 +C 0.00839500 1.03048900 -4.27513600 +C 0.67845700 1.87639300 -3.45406300 +O 0.76682800 1.34830700 -2.19788900 +O -2.67383200 -1.25143900 -0.10982500 +O -3.86767900 -1.36464500 -0.65200600 +H -2.69272400 1.98345500 0.91311700 +H -4.05053100 0.86032600 0.72455600 +H -2.79708600 0.54210100 1.94355400 +H -2.39034400 0.52731400 -1.10472200 +H -0.31950700 1.07233000 0.33029100 +H -0.55234900 -0.48240400 1.11886700 +H 1.13281300 -0.78188100 -0.58782300 +H -0.31009800 -1.62053400 -1.13936500 +H -0.88937900 -0.98275200 -3.78653400 +H -0.20845300 1.18794100 -5.31965900 +H 1.13777500 2.84057200 -3.59079100 +""", +) + +entry( + index = 8, + label = "PBROO9", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {7,S} {10,S} +2 O u0 p2 c0 {3,S} {6,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {4,S} {7,S} {13,S} {14,S} +6 C u0 p0 c0 {2,S} {4,S} {15,S} {16,S} +7 C u0 p0 c0 {1,S} {5,S} {8,D} +8 C u0 p0 c0 {7,D} {9,S} {17,S} +9 C u0 p0 c0 {8,S} {10,D} {18,S} +10 C u0 p0 c0 {1,S} {9,D} {19,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {6,S} +16 H u0 p0 c0 {6,S} +17 H u0 p0 c0 {8,S} +18 H u0 p0 c0 {9,S} +19 H u0 p0 c0 {10,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.03728,0.104971,-0.000381457,9.97835e-07,-9.23399e-10,-11042.3,15.6903], Tmin=(10,'K'), Tmax=(370.834,'K')), + NASAPolynomial(coeffs=[0.889543,0.0753412,-4.80523e-05,1.45375e-08,-1.68109e-12,-10520,28.816], Tmin=(370.834,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-91.8462,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (444.824,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 9, 'C-O': 3, 'C=C': 2, 'C-C': 4, 'O-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for PBROO9 exists which is 1.18 kJ/mol lower.Another conformer for PBROO9 exists which is 1.18 kJ/mol lower. +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 18.67 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 22.87 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 8.91 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 3.61610700 0.70588900 -1.89947600 +O 3.64310800 -0.10542100 -0.86046700 +C 2.64848600 0.27641000 0.14375900 +C 1.23390000 0.00506600 -0.33950600 +C 0.95913300 -1.48513600 -0.61788100 +C -0.43915400 -1.75167200 -1.05560600 +C -0.99367400 -2.20847000 -2.21131500 +C -2.41349800 -2.23477800 -2.00614800 +C -2.61929400 -1.79036000 -0.74166200 +O -1.42853600 -1.49011700 -0.14448400 +H 2.80876500 1.33283100 0.36457900 +H 2.91966000 -0.33163800 1.00966600 +H 1.05722400 0.59428300 -1.24325000 +H 0.54025700 0.37084500 0.42382800 +H 1.63601600 -1.84676600 -1.39503200 +H 1.17413100 -2.06716900 0.28727900 +H -0.45732500 -2.49351800 -3.10263100 +H -3.17116900 -2.54418900 -2.70833100 +H -3.49819300 -1.63533600 -0.13939100 +""", +) + +entry( + index = 9, + label = "PBROO10", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {6,S} {9,S} +2 O u0 p2 c0 {3,S} {5,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {5,S} {6,S} {10,S} {11,S} +5 C u0 p0 c0 {2,S} {4,S} {12,S} {13,S} +6 C u0 p0 c0 {1,S} {4,S} {7,D} +7 C u0 p0 c0 {6,D} {8,S} {14,S} +8 C u0 p0 c0 {7,S} {9,D} {15,S} +9 C u0 p0 c0 {1,S} {8,D} {16,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.35412,0.0681196,-0.000158872,3.94603e-07,-3.73611e-10,-7618.96,15.4516], Tmin=(10,'K'), Tmax=(369.381,'K')), + NASAPolynomial(coeffs=[1.84057,0.0616545,-3.98071e-05,1.2203e-08,-1.42844e-12,-7351.22,23.3568], Tmin=(369.381,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-63.3603,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (369.994,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-H': 7, 'C-C': 3, 'C=C': 2, 'O-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 10.54 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 27.56 kJ/mol +pivots: [4, 5], dihedral: [3, 4, 5, 6], rotor symmetry: 1, max scan energy: 8.99 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -4.09292500 0.21247400 -0.43541700 +O -3.11516300 0.06206700 0.43700100 +C -1.80944800 0.16616600 -0.20248700 +C -1.53673500 1.60645800 -0.64151500 +C -0.19249600 1.75902400 -1.26267600 +C 0.23520800 2.03010700 -2.52578400 +C 1.66879200 2.03464800 -2.48289600 +C 2.00813700 1.76213000 -1.19832300 +O 0.88827300 1.58942400 -0.43754500 +H -1.79880600 -0.52318300 -1.04795700 +H -1.11067200 -0.16547600 0.56569300 +H -2.30046000 1.89967900 -1.36387200 +H -1.62897500 2.26431300 0.22918600 +H -0.39322600 2.20992700 -3.38372000 +H 2.34750300 2.21899400 -3.30020700 +H 2.94665100 1.66166900 -0.68038400 +""", +) + +entry( + index = 10, + label = "PBROO11", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {11,S} +7 C u0 p0 c0 {6,S} {8,D} {12,S} +8 C u0 p0 c0 {1,S} {7,D} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95233,0.0266522,3.22401e-05,-5.5974e-08,2.16969e-11,-3237.89,13.7542], Tmin=(10,'K'), Tmax=(974.505,'K')), + NASAPolynomial(coeffs=[7.38045,0.0366825,-2.0297e-05,5.34622e-09,-5.44941e-13,-5050.44,-8.56773], Tmin=(974.505,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-26.8196,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (303.478,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-H': 5, 'C-C': 2, 'C=C': 2, 'O-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 10.23 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 3.34266300 -0.49581500 1.18714400 +O 2.03381900 -0.48860600 1.06965000 +C 1.60163400 0.31430900 -0.10060000 +C 1.71120300 1.76466800 0.13793200 +C 2.70241100 2.67298600 -0.08304000 +C 2.22861500 3.92339400 0.42284300 +C 0.98476100 3.68210400 0.91581200 +O 0.65058200 2.37580500 0.75336900 +H 0.56597800 0.00752500 -0.24668000 +H 2.22412400 -0.00338900 -0.93558200 +H 3.65657900 2.46877900 -0.54157200 +H 2.74363300 4.87051800 0.41734100 +H 0.24000600 4.30216500 1.38546900 +""", +) + +entry( + index = 11, + label = "PBROO12", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {1,S} {2,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {8,S} +6 C u0 p0 c0 {5,S} {7,D} {9,S} +7 C u0 p0 c0 {1,S} {6,D} {10,S} +8 H u0 p0 c0 {5,S} +9 H u0 p0 c0 {6,S} +10 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91332,0.00495963,0.000118627,-2.19037e-07,1.22202e-10,2767.49,11.4934], Tmin=(10,'K'), Tmax=(583.098,'K')), + NASAPolynomial(coeffs=[1.35642,0.0425775,-2.9793e-05,9.7067e-09,-1.18902e-12,2724.34,19.5229], Tmin=(583.098,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (22.972,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (232.805,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 3, 'C-H': 3, 'C-C': 1, 'C=C': 2, 'O-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for PBROO12 exists which is 3.91 kJ/mol lower.Another conformer for PBROO12 exists which is 3.91 kJ/mol lower. + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O 2.90355900 -0.59112800 0.24553700 +O 2.18335700 0.45148800 -0.16961200 +C 0.84877400 0.22562500 -0.15047800 +C 0.06172300 -0.83103900 0.19820600 +C -1.27263400 -0.37412100 -0.03211300 +C -1.17971700 0.90250000 -0.49413000 +O 0.13298900 1.28560900 -0.57175400 +H 0.40209100 -1.78394800 0.56252900 +H -2.18318700 -0.92899800 0.12737000 +H -1.89695200 1.64401200 -0.79911700 +""", +) + +entry( + index = 12, + label = "PBROO13", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {4,S} {5,S} +2 C u0 p0 c0 {3,S} {4,D} {6,S} +3 C u0 p0 c0 {2,S} {5,D} {7,S} +4 C u0 p0 c0 {1,S} {2,D} {8,S} +5 C u1 p0 c0 {1,S} {3,D} +6 H u0 p0 c0 {2,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.10667,-0.0100644,7.23179e-05,1.26342e-07,-4.05365e-10,28954.7,9.47007], Tmin=(10,'K'), Tmax=(287.347,'K')), + NASAPolynomial(coeffs=[-1.3724,0.0375469,-2.66127e-05,8.76487e-09,-1.08062e-12,29387.9,31.1295], Tmin=(287.347,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (240.757,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (182.918,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-O': 2, 'C-H': 3, 'C-C': 1, 'C=C': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +C -0.63442000 -1.18853600 0.56443900 +C -1.14677900 -0.15893900 -0.15043600 +C 0.01408400 0.64286000 -0.46327100 +C 1.08933200 0.02428900 0.08620200 +O 0.68188600 -1.12956700 0.73388000 +H -2.17352100 0.01749400 -0.41973700 +H 0.02492200 1.56207500 -1.02829400 +H 2.14449600 0.23032400 0.12414500 +""", +) + diff --git a/input/thermo/libraries/2BF_thermo_3.py b/input/thermo/libraries/2BF_thermo_3.py new file mode 100755 index 0000000000..6999f6f934 --- /dev/null +++ b/input/thermo/libraries/2BF_thermo_3.py @@ -0,0 +1,748 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2BF_thermo_3" +shortDesc = "" +longDesc = """ +ARC v1.1.0 +ARC project 2BF_thermo_3 + +Levels of theory used: + +Conformers: wb97xd/def2svp, software: gaussian (dft) +TS guesses: None +Composite method: cbs-qb3, software: gaussian (composite) (using a fine grid) +Frequencies: b3lyp/cbsb7, software: gaussian (dft) +Rotor scans: b3lyp/cbsb7, software: gaussian (dft) +Using p-type bond additivity corrections for thermo + +Using the following ESS settings: {'gaussian': ['local'], 'molpro': ['local']} + +Considered the following species and TSs: +Species TB1 (run time: 4:20:25) +Species TB2 (run time: 18:57:25) +Species TB3 (run time: 1 day, 3:53:30) +Species TB4 (run time: 3:22:13) +Species TB5 (run time: 3:16:31) +Species TB6 (run time: 3:59:35) +Species TB7 (run time: 0:07:50) +Species TB8 (run time: 1:31:26) +Species TB9 (run time: 1:31:01) +Species TB10 (run time: 3:14:53) +Species TB11 (run time: 0:00:39) + +Overall time since project initiation: 11:11:21 +""" +entry( + index = 0, + label = "TB1", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {6,S} {12,S} {13,S} +3 C u0 p0 c0 {7,S} {9,S} {17,S} {18,S} +4 C u0 p0 c0 {1,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {6,D} {8,S} {9,S} +6 C u0 p0 c0 {2,S} {5,D} {19,S} +7 C u0 p0 c0 {3,S} {8,D} {20,S} +8 C u0 p0 c0 {5,S} {7,D} {21,S} +9 O u0 p2 c0 {3,S} {5,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {3,S} +18 H u0 p0 c0 {3,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.77944,0.0442429,3.59045e-05,-6.2821e-08,2.28113e-11,-13509.5,13.971], Tmin=(10,'K'), Tmax=(1039.85,'K')), + NASAPolynomial(coeffs=[6.9487,0.06162,-3.18149e-05,7.94045e-09,-7.75431e-13,-15767.2,-9.12939], Tmin=(1039.85,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-112.229,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (498.868,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 12, 'C=C': 2, 'C-O': 2, 'C-C': 5} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.80 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for TB1 exists which is 1.00 kJ/mol lower.Another conformer for TB1 exists which is 1.00 kJ/mol lower. +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 10.59 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.29761000 1.17032500 -0.95104900 +C 2.94543700 -0.07621800 -0.34242300 +C 2.28052100 -1.38546300 -0.80897800 +C 2.87947900 -2.61208300 -0.18696600 +C 3.49165800 -3.59925400 -0.85642400 +C 4.10953400 -4.81647800 -0.34299300 +C 4.59976200 -5.52536300 -1.36341400 +C 4.32199400 -4.78921000 -2.64157300 +O 3.62785300 -3.59973900 -2.23154400 +H 1.23941300 1.23947100 -0.67930700 +H 2.35676700 1.15185500 -2.04378100 +H 2.78929100 2.08454800 -0.60715900 +H 4.00903400 -0.10780900 -0.60219800 +H 2.89939600 -0.01767800 0.75168200 +H 2.34753900 -1.46050400 -1.89766400 +H 1.20992800 -1.33544800 -0.56438800 +H 2.83057700 -2.71462000 0.89266600 +H 4.14432000 -5.06913700 0.70711200 +H 5.11640500 -6.47395800 -1.31767400 +H 3.68477900 -5.35369100 -3.33459700 +H 5.23414300 -4.50250400 -3.18084900 +""", +) + +entry( + index = 1, + label = "TB2", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,S} {11,S} {12,S} +3 C u0 p0 c0 {1,S} {13,S} {14,S} {15,S} +4 C u0 p0 c0 {2,S} {5,D} {16,S} +5 C u0 p0 c0 {4,D} {6,S} {17,S} +6 C u0 p0 c0 {5,S} {7,D} {19,S} +7 C u0 p0 c0 {6,D} {8,S} {18,S} +8 C u1 p0 c0 {7,S} {20,S} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {3,S} +15 H u0 p0 c0 {3,S} +16 H u0 p0 c0 {4,S} +17 O u1 p2 c0 {5,S} +18 H u0 p0 c0 {7,S} +19 H u0 p0 c0 {6,S} +20 H u0 p0 c0 {8,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.29191,0.0701904,-2.73855e-05,-6.92069e-09,5.58034e-12,6808.52,15.9785], Tmin=(10,'K'), Tmax=(1086.17,'K')), + NASAPolynomial(coeffs=[11.1538,0.0565944,-2.9817e-05,7.58842e-09,-7.55162e-13,4194.78,-26.7705], Tmin=(1086.17,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (56.5841,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (486.397,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 12, 'C=C': 2, 'C-O': 1, 'C-C': 5} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [10, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 37.75 kJ/mol +pivots: [6, 7], dihedral: [4, 6, 7, 8], rotor symmetry: 1, max scan energy: 12.15 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 9], rotor symmetry: 1, max scan energy: 20.57 kJ/mol +pivots: [8, 9], dihedral: [7, 8, 9, 19], rotor symmetry: 3, max scan energy: 12.01 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 68.98 kJ/mol +* Invalidated! pivots: [4, 6], dihedral: [3, 4, 6, 7], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 4.58129700 -0.39039300 0.06112600 +C 3.22841800 -0.60171800 -0.02756900 +C 2.35546000 0.17193900 -0.79336700 +C 0.91683900 -0.10098800 -0.85137900 +O 0.42848600 -1.05682700 -0.20396300 +C 0.06694500 0.74082100 -1.65890700 +C -1.39967400 0.53344200 -1.77365200 +C -2.22940700 1.72478600 -1.24126700 +C -3.73525500 1.50764500 -1.40888000 +H 5.06368900 0.41786700 -0.47828100 +H 5.21164400 -1.02371300 0.67245700 +H 2.77984300 -1.42140300 0.52647400 +H 2.74593100 1.00605000 -1.37000200 +H 0.51953200 1.57368800 -2.19171200 +H -1.66033900 0.38388000 -2.83215200 +H -1.67093700 -0.37892100 -1.23783600 +H -1.99167100 1.87537700 -0.18328600 +H -1.92720500 2.64110000 -1.76119800 +H -4.06517700 0.61005200 -0.87774700 +H -4.30254200 2.35532900 -1.01556900 +H -4.00332300 1.38698300 -2.46306500 +""", +) + +entry( + index = 2, + label = "TB3", + molecule = +""" +multiplicity 3 +1 C u0 p0 c0 {2,S} {3,S} {10,S} {11,S} +2 C u0 p0 c0 {1,S} {5,S} {8,S} {9,S} +3 C u0 p0 c0 {1,S} {4,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {14,S} {15,S} {16,S} +5 C u0 p0 c0 {2,S} {6,D} {17,S} +6 C u0 p0 c0 {5,D} {7,S} {18,S} +7 C u1 p0 c0 {6,S} {19,S} {20,S} +8 C u1 p0 c0 {2,S} {21,D} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {4,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {6,S} +19 H u0 p0 c0 {7,S} +20 H u0 p0 c0 {7,S} +21 O u0 p2 c0 {8,D} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.01191,0.0947304,-0.000171176,2.83509e-07,-1.96345e-10,10759.4,15.8425], Tmin=(10,'K'), Tmax=(456.937,'K')), + NASAPolynomial(coeffs=[3.34215,0.0739684,-4.43537e-05,1.28839e-08,-1.45006e-12,10915.8,16.5494], Tmin=(456.937,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (89.4258,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (494.711,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 12, 'C=C': 1, 'C=O': 1, 'C-C': 6} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [10, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Another conformer for TB3 exists which is 0.99 kJ/mol lower.Another conformer for TB3 exists which is 0.99 kJ/mol lower. +pivots: [4, 7], dihedral: [3, 4, 7, 8], rotor symmetry: 1, max scan energy: 19.13 kJ/mol +pivots: [7, 8], dihedral: [4, 7, 8, 9], rotor symmetry: 1, max scan energy: 25.53 kJ/mol +pivots: [8, 9], dihedral: [7, 8, 9, 19], rotor symmetry: 3, max scan energy: 11.82 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.97884600 0.47564700 -0.29567400 +C 2.77428600 0.09656900 0.26476300 +C 1.77763100 0.96888600 0.67241000 +C 0.47871400 0.53228400 1.29042500 +C -0.63230000 0.93704400 0.31229200 +O -1.38894400 0.24137400 -0.26859500 +C 0.23111000 1.18349900 2.66994600 +C -1.05439400 0.70910400 3.35754200 +C -1.25844700 1.34937500 4.73318200 +H 4.71902500 -0.25761800 -0.58812800 +H 4.21681200 1.52035100 -0.46196900 +H 2.59273400 -0.96828800 0.40094000 +H 1.91790000 2.03858300 0.53977400 +H 0.45034400 -0.56142100 1.38196800 +H 1.09675800 0.95758300 3.30188200 +H 0.20679400 2.27204300 2.54543200 +H -1.91598700 0.93310800 2.71863000 +H -1.02636400 -0.38206900 3.46028700 +H -0.42835200 1.11486500 5.40670600 +H -2.17847200 0.99246100 5.20304000 +H -1.32561800 2.43883500 4.65662600 +""", +) + +entry( + index = 3, + label = "TB4", + molecule = +""" +1 C u0 p0 c0 {2,S} {4,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {3,S} {12,S} {13,S} +3 C u0 p0 c0 {2,S} {5,S} {10,S} {11,S} +4 C u0 p0 c0 {1,S} {7,S} {14,S} {15,S} +5 C u0 p0 c0 {3,S} {16,S} {17,S} {18,S} +6 C u0 p0 c0 {1,S} {8,S} {19,D} +7 C u0 p0 c0 {4,S} {8,D} {20,S} +8 C u0 p0 c0 {6,S} {7,D} {21,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {2,S} +13 H u0 p0 c0 {2,S} +14 H u0 p0 c0 {4,S} +15 H u0 p0 c0 {4,S} +16 H u0 p0 c0 {5,S} +17 H u0 p0 c0 {5,S} +18 H u0 p0 c0 {5,S} +19 O u0 p2 c0 {6,D} +20 H u0 p0 c0 {7,S} +21 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.56936,0.0565729,1.14598e-07,-2.69437e-08,1.0622e-11,-23430.4,12.8066], Tmin=(10,'K'), Tmax=(1129.44,'K')), + NASAPolynomial(coeffs=[10.0563,0.0555609,-2.77092e-05,6.69655e-09,-6.35143e-13,-26296.5,-25.4801], Tmin=(1129.44,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-194.777,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (494.711,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 12, 'C=C': 1, 'C=O': 1, 'C-C': 7} +1D rotors: +pivots: [1, 2], dihedral: [10, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.90 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 24.44 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 23.14 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 3.14439200 -0.38760300 0.30955400 +C 1.84726500 0.42531100 0.35166400 +C 1.98474300 1.80060100 -0.31082500 +C 0.69915000 2.63654500 -0.29163800 +C 0.26517500 3.19292400 1.08296500 +C 0.03492400 4.66361500 0.83919100 +C 0.33273500 5.04374800 -0.40832800 +C 0.80995700 3.88338200 -1.19392800 +O 1.22176900 3.88927200 -2.33260700 +H 3.95234400 0.12856700 0.83735700 +H 3.47422800 -0.54900500 -0.72111800 +H 3.01624000 -1.36805800 0.77601100 +H 1.52698500 0.54342000 1.39378600 +H 1.04852700 -0.13383400 -0.15068100 +H 2.78746900 2.36705800 0.17930500 +H 2.28770100 1.67978200 -1.35602200 +H -0.11231200 2.03216900 -0.71643600 +H -0.63511100 2.71085600 1.47800600 +H 1.04299300 3.05347300 1.84387200 +H -0.32402200 5.32440600 1.62089600 +H 0.27063500 6.04222200 -0.82048300 +""", +) + +entry( + index = 4, + label = "TB5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {4,S} {5,D} {7,S} +3 C u0 p0 c0 {1,S} {4,D} {10,S} +4 C u0 p0 c0 {2,S} {3,D} {12,S} +5 C u0 p0 c0 {2,D} {6,S} {11,S} +6 C u1 p0 c0 {5,S} {13,S} {14,S} +7 O u0 p2 c0 {1,S} {2,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.91485,0.00505625,0.000160959,-2.9543e-07,1.69391e-10,6296.87,11.5333], Tmin=(10,'K'), Tmax=(537.633,'K')), + NASAPolynomial(coeffs=[-1.05845,0.0593558,-3.87989e-05,1.21151e-08,-1.44555e-12,6581.63,30.1152], Tmin=(537.633,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (52.3216,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C-H': 7, 'C=C': 2, 'C-O': 2} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.56557700 0.69744500 0.13396200 +C 1.62668700 -0.27552700 -0.01391200 +C 1.89407000 -1.64630400 -0.20921300 +C 1.00076800 -2.73371200 -0.37320100 +C 1.71879900 -3.87809400 -0.53219100 +C 3.17282800 -3.52176700 -0.46893700 +O 3.18783400 -2.09251600 -0.26289700 +H 2.27958200 1.73081700 0.28050000 +H 3.62234200 0.46423500 0.10902400 +H 0.57304800 -0.01399700 0.01513200 +H -0.07539700 -2.63711400 -0.36810400 +H 1.34431800 -4.88001900 -0.67961100 +H 3.71002200 -3.99674000 0.36306400 +H 3.72440900 -3.74381900 -1.39243800 +""", +) + +entry( + index = 5, + label = "TB6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {3,S} {9,S} +2 C u0 p0 c0 {1,D} {4,S} {7,S} +3 C u0 p0 c0 {1,S} {5,D} {8,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {3,D} {11,S} {12,S} +6 C u0 p0 c0 {4,D} {13,S} {14,S} +7 O u1 p2 c0 {2,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.74465,0.0202156,0.000180536,-4.97035e-07,4.06193e-10,8490.7,11.8934], Tmin=(10,'K'), Tmax=(406.181,'K')), + NASAPolynomial(coeffs=[2.97408,0.0532155,-3.51727e-05,1.10332e-08,-1.31807e-12,8343.67,12.3364], Tmin=(406.181,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (70.598,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 7, 'C=C': 3, 'C-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 66.45 kJ/mol +pivots: [4, 6], dihedral: [3, 4, 6, 7], rotor symmetry: 1, max scan energy: 26.16 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 47.92 kJ/mol +* Invalidated! pivots: [1, 2], dihedral: [8, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.46719900 -1.36385100 0.54863300 +C 1.85174800 -0.20836800 0.15262100 +C 2.51992900 0.99964100 -0.08121000 +C 1.80750800 2.20289800 -0.50342100 +O 0.58800000 2.20454300 -0.67139300 +C 2.63121900 3.42907000 -0.72078200 +C 2.08140100 4.57988300 -1.10651900 +H 1.90483500 -2.27387200 0.71667800 +H 3.53955800 -1.40717100 0.70762400 +H 0.77622400 -0.19464800 0.00117400 +H 3.59659300 1.05052500 0.05298000 +H 3.70165700 3.35150800 -0.55282400 +H 2.67277500 5.47361700 -1.26618800 +H 1.01067100 4.63781500 -1.26922500 +""", +) + +entry( + index = 6, + label = "TB7", + molecule = +""" +multiplicity 2 +1 O u1 p2 c0 {5,S} +2 C u0 p0 c0 {3,S} {4,S} {7,S} {8,S} +3 C u0 p0 c0 {2,S} {5,D} {9,S} +4 C u0 p0 c0 {2,S} {6,D} {10,S} +5 C u0 p0 c0 {1,S} {3,D} {6,S} +6 C u0 p0 c0 {4,D} {5,S} {11,S} +7 H u0 p0 c0 {2,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.0945,-0.00914745,0.000179528,-3.11949e-07,1.72915e-10,7230.53,10.5421], Tmin=(10,'K'), Tmax=(575.423,'K')), + NASAPolynomial(coeffs=[0.211161,0.0442362,-2.8421e-05,8.6726e-09,-1.00923e-12,7240.56,23.3346], Tmin=(575.423,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (60.099,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C-H': 5, 'C-O': 1, 'C=C': 2} + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -2.11183600 1.44157200 -0.34260300 +C -1.09179700 0.77674700 -0.18192800 +C -1.00461600 -0.65589200 0.04189600 +C 0.42204500 -1.06270700 0.18675400 +C 1.16236300 0.25104200 0.02907400 +C 0.31953000 1.26955000 -0.17533300 +H -1.86259200 -1.31232300 0.09237900 +H 0.72574600 -1.79975800 -0.57011800 +H 0.62553700 -1.53589300 1.15784600 +H 2.24203400 0.31669200 0.08166200 +H 0.57358500 2.31097000 -0.31962800 +""", +) + +entry( + index = 7, + label = "TB8", + molecule = +""" +1 O u0 p2 c0 {3,S} {7,S} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {2,S} {5,D} +4 C u0 p0 c0 {2,S} {8,D} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 C u0 p0 c0 {5,S} {7,D} {13,S} +7 C u0 p0 c0 {1,S} {6,D} {14,S} +8 C u0 p0 c0 {4,D} {15,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {6,S} +14 H u0 p0 c0 {7,S} +15 H u0 p0 c0 {8,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.93819,0.00441581,0.000223009,-4.91293e-07,3.57711e-10,-1173.84,15.2268], Tmin=(10,'K'), Tmax=(350.921,'K')), + NASAPolynomial(coeffs=[-1.50772,0.0664957,-4.23677e-05,1.28938e-08,-1.50218e-12,-791.649,35.7968], Tmin=(350.921,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-9.75185,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (378.308,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 3, 'C-H': 8, 'C=C': 3, 'C-O': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for TB8 exists which is 2.43 kJ/mol lower.Another conformer for TB8 exists which is 2.43 kJ/mol lower. +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 8.71 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -3.03873800 -0.72658000 0.90310200 +C -2.10857200 0.05955800 0.37309100 +C -1.12418200 -0.36844900 -0.68978700 +C -1.19470600 0.45643300 -1.93394500 +C -0.34167600 1.33985200 -2.52215700 +C -0.99345800 1.81495500 -3.70827600 +C -2.19470100 1.18611700 -3.75263700 +O -2.33647200 0.35532200 -2.68038500 +H -3.71793500 -0.36700300 1.66768100 +H -3.15698300 -1.75932000 0.58922200 +H -2.02411600 1.09333600 0.70159000 +H -1.28698300 -1.42373700 -0.93479800 +H -0.10323800 -0.28278300 -0.30144900 +H 0.63493200 1.61785900 -2.15804100 +H -0.61410800 2.52540400 -4.42541800 +H -3.02364100 1.21058900 -4.43936600 +""", +) + +entry( + index = 8, + label = "TB9", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {4,S} +2 O u1 p2 c0 {1,S} +3 C u0 p0 c0 {4,S} {5,S} {6,S} {7,S} +4 C u0 p0 c0 {1,S} {3,S} {8,S} {9,S} +5 C u0 p0 c0 {3,S} {10,S} {11,S} {12,S} +6 H u0 p0 c0 {3,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47381,0.0578817,-0.000238343,6.11233e-07,-5.31602e-10,-8196.22,11.9037], Tmin=(10,'K'), Tmax=(401.316,'K')), + NASAPolynomial(coeffs=[1.247,0.0402143,-2.33129e-05,6.51511e-09,-7.05963e-13,-7696.49,24.6131], Tmin=(401.316,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-68.1679,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (270.22,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 2, 'C-H': 7, 'O-O': 1, 'C-O': 1} +1D rotors: +pivots: [1, 2], dihedral: [6, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.63 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 19.13 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 12.18 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C -1.59008800 -0.06910500 -0.04184300 +C -0.21016700 -0.17188000 0.61280800 +C 0.10210500 -1.55303400 1.16802700 +O -0.82443400 -1.92356100 2.23926500 +O -0.60771900 -1.21564900 3.33004900 +H -2.38109900 -0.31568200 0.66977700 +H -1.77225800 0.94401500 -0.40753600 +H -1.67862300 -0.75218400 -0.89219200 +H 0.57428300 0.07458300 -0.11150600 +H -0.11804100 0.54651600 1.43242300 +H -0.04147100 -2.34296700 0.42735700 +H 1.10838300 -1.61092000 1.58631200 +""", +) + +entry( + index = 10, + label = "TB10", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {6,D} +2 C u0 p0 c0 {3,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {2,S} {5,S} {7,S} {8,S} +4 C u0 p0 c0 {2,S} {6,S} {11,S} {12,S} +5 C u0 p0 c0 {3,S} {13,S} {14,S} {15,S} +6 C u1 p0 c0 {1,D} {4,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {5,S} +15 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.42577,0.0552483,-0.000102567,1.93129e-07,-1.41819e-10,-11714.3,12.9525], Tmin=(10,'K'), Tmax=(471.22,'K')), + NASAPolynomial(coeffs=[1.9455,0.049925,-2.86778e-05,8.03163e-09,-8.7749e-13,-11376.2,21.0875], Tmin=(471.22,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-97.4162,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (345.051,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-C': 4, 'C-H': 9, 'C=O': 1} +1D rotors: +pivots: [1, 2], dihedral: [7, 1, 2, 3], rotor symmetry: 3, max scan energy: 11.89 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 23.09 kJ/mol +pivots: [3, 4], dihedral: [2, 3, 4, 5], rotor symmetry: 1, max scan energy: 22.24 kJ/mol +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Another conformer for TB10 exists which is 1.37 kJ/mol lower.Another conformer for TB10 exists which is 1.37 kJ/mol lower. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +C 2.14521500 -0.50295600 0.08536900 +C 0.94242100 0.39919600 0.37487400 +C -0.39072100 -0.24342900 -0.02476200 +C -1.61902300 0.63079100 0.27407500 +C -1.76371800 1.86747500 -0.60000300 +O -1.09020600 2.20888600 -1.50936800 +H 2.21539900 -0.73602800 -0.98139700 +H 2.07170800 -1.45065100 0.62813000 +H 3.08115700 -0.02231100 0.38157700 +H 1.06004100 1.34630300 -0.15996800 +H 0.91753700 0.64419200 1.44385900 +H -0.37680700 -0.48233100 -1.09338900 +H -0.51171600 -1.19420300 0.50788200 +H -1.63307100 0.97648000 1.31381200 +H -2.55356300 0.07359600 0.14195800 +""", +) + +entry( + index = 11, + label = "TB11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {4,S} {5,S} +2 C u0 p0 c0 {1,D} {3,D} +3 C u1 p0 c0 {2,D} {6,S} +4 H u0 p0 c0 {1,S} +5 H u0 p0 c0 {1,S} +6 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.94764,0.00319149,5.64828e-05,-1.18956e-07,7.50654e-11,41022.3,5.4829], Tmin=(10,'K'), Tmax=(537.535,'K')), + NASAPolynomial(coeffs=[3.91782,0.0150707,-9.19614e-06,2.84527e-09,-3.46567e-13,40857.1,4.04168], Tmin=(537.535,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (341.061,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (133.032,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 3, 'C=C': 2} + +External symmetry: 2, optical isomers: 1 + +Geometry: +C 1.50226700 -0.00969800 0.11174200 +C 0.28357700 -0.00183100 0.02109300 +C -1.07978000 0.00697100 -0.08031700 +H 2.56148000 -0.01653600 0.19052900 +H -1.62316900 0.93822700 -0.18356100 +H -1.64437500 -0.91713300 -0.05948700 +""", +) + diff --git a/input/thermo/libraries/2FFOH_thermo_1.py b/input/thermo/libraries/2FFOH_thermo_1.py new file mode 100755 index 0000000000..7f12c30128 --- /dev/null +++ b/input/thermo/libraries/2FFOH_thermo_1.py @@ -0,0 +1,997 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2FFOH_thermo_1" +shortDesc = "" +longDesc = """ +ARC v1.1.0 +ARC project 2FFOH_thermo_1 + +Levels of theory used: + +Conformers: wb97xd/def2svp, software: gaussian (dft) +TS guesses: None +Composite method: cbs-qb3, software: gaussian (composite) (using a fine grid) +Frequencies: b3lyp/cbsb7, software: gaussian (dft) +Rotor scans: b3lyp/cbsb7, software: gaussian (dft) +Using p-type bond additivity corrections for thermo + +Using the following ESS settings: {'gaussian': ['local'], 'molpro': ['local']} + +Considered the following species and TSs: +Species 2FFOH (run time: 0:51:29) +Species P1 (run time: 1:18:28) +Species P2 (run time: 1:42:17) +Species P3 (run time: 1:22:07) +Species P4 (run time: 1:46:35) +Species P5 (run time: 1:36:06) +Species P6 (run time: 2:57:03) +Species P7 (run time: 2:47:09) +Species P8 (run time: 2:42:27) +Species P9 (run time: 2:26:00) +Species P10 (run time: 0:57:09) +Species P11 (run time: 5:30:47) +Species P12 (run time: 10:01:52) +Species P13 (run time: 4:06:48) +Species P14 (run time: 5:03:14) +Species P15 (run time: 2:02:26) + +Overall time since project initiation: 04:44:58 +""" +entry( + index = 0, + label = "2FFOH", + molecule = +""" +1 O u0 p2 c0 {4,S} {7,S} +2 O u0 p2 c0 {3,S} {13,S} +3 C u0 p0 c0 {2,S} {4,S} {8,S} {9,S} +4 C u0 p0 c0 {1,S} {3,S} {5,D} +5 C u0 p0 c0 {4,D} {6,S} {10,S} +6 C u0 p0 c0 {5,S} {7,D} {11,S} +7 C u0 p0 c0 {1,S} {6,D} {12,S} +8 H u0 p0 c0 {3,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {2,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.89525,0.0262426,2.45489e-05,-4.41978e-08,1.6863e-11,-29000.2,12.0103], Tmin=(10,'K'), Tmax=(992.718,'K')), + NASAPolynomial(coeffs=[6.3913,0.0356842,-1.91804e-05,4.95507e-09,-4.98206e-13,-30456.6,-4.85274], Tmin=(992.718,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-241.05,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (299.321,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'H-O': 1, 'C-C': 2, 'C-O': 3, 'C=C': 2} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 1, max scan energy: 11.99 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 11.89 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.42037200 -0.23374800 0.84285200 +C -1.70232700 0.31735300 -0.26210700 +C -0.22612900 0.15937300 -0.14720200 +C 0.80833100 1.01197700 0.08290800 +C 2.00051200 0.21593700 0.11106800 +C 1.60344600 -1.06466000 -0.09752500 +O 0.25076400 -1.12210400 -0.26140900 +H -2.19263100 -1.16786700 0.89193400 +H -2.04806800 -0.12666000 -1.20618300 +H -1.94246300 1.38079700 -0.28386800 +H 0.73242600 2.07896800 0.22070600 +H 3.01195300 0.55561500 0.26729200 +H 2.12455900 -2.00497700 -0.15846300 +""", +) + +entry( + index = 1, + label = "P1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 O u0 p2 c0 {2,S} {5,S} +7 O u1 p2 c0 {1,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.79796,0.0234305,3.97656e-05,-7.43134e-08,3.36418e-11,-1420.56,11.3884], Tmin=(10,'K'), Tmax=(789.675,'K')), + NASAPolynomial(coeffs=[4.03631,0.0394457,-2.33703e-05,6.60634e-09,-7.1996e-13,-1995.19,6.89472], Tmin=(789.675,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-11.8052,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (278.535,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 2, 'C-O': 3, 'C=C': 2} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 10.61 kJ/mol + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -2.52967600 -0.68867400 -0.87817700 +C -1.87716400 -0.19365300 0.20061600 +C -0.39867400 -0.02324900 0.05146900 +C 0.46539700 -0.26587500 -0.96871800 +C 1.76422700 0.10764600 -0.48948500 +C 1.58967000 0.54770400 0.78277000 +O 0.27142500 0.47540500 1.13286300 +H -2.11073600 -0.83641600 1.07637500 +H -2.35493700 0.76746100 0.48810500 +H 0.20309600 -0.66072800 -1.93638100 +H 2.69865800 0.05349200 -1.02502200 +H 2.25499800 0.92660800 1.53964800 +""", +) + +entry( + index = 2, + label = "P2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,D} {5,S} {6,S} +2 C u0 p0 c0 {1,D} {3,S} {8,S} +3 C u0 p0 c0 {2,S} {4,D} {9,S} +4 C u0 p0 c0 {3,D} {6,S} {11,S} +5 C u1 p0 c0 {1,S} {7,S} {10,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {5,S} {12,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {3,S} +10 H u0 p0 c0 {5,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.88768,0.00629857,0.000144742,-2.63059e-07,1.43223e-10,-14576.1,11.0928], Tmin=(10,'K'), Tmax=(603.649,'K')), + NASAPolynomial(coeffs=[0.924919,0.0528724,-3.79352e-05,1.26243e-08,-1.57084e-12,-14709.3,19.8252], Tmin=(603.649,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-121.244,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (278.535,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'H-O': 1, 'C-C': 2, 'C-O': 3, 'C=C': 2} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 1, max scan energy: 27.93 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 1 + +Geometry: +O -2.71344200 0.42683800 -0.13257500 +C -1.76209600 -0.53987200 -0.06354500 +C -0.40938200 -0.25906900 0.00550800 +C 0.75020400 -1.03988800 0.08266000 +C 1.84011400 -0.13716300 0.12640500 +C 1.32449100 1.12551300 0.07600400 +O -0.04569300 1.08034400 0.00185300 +H -2.27055000 1.28565500 -0.12344900 +H -2.14963600 -1.54662500 -0.06704300 +H 0.78671600 -2.11688900 0.10359200 +H 2.88765400 -0.38775600 0.18810700 +H 1.76161900 2.10891300 0.08262500 +""", +) + +entry( + index = 3, + label = "P3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {6,D} +3 C u0 p0 c0 {4,D} {6,S} {10,S} +4 C u0 p0 c0 {3,D} {5,S} {11,S} +5 O u0 p2 c0 {2,S} {4,S} +6 C u1 p0 c0 {2,D} {3,S} +7 O u0 p2 c0 {1,S} {12,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75625,0.0231724,4.46537e-05,-9.04577e-08,4.56333e-11,5547.04,13.8409], Tmin=(10,'K'), Tmax=(692.844,'K')), + NASAPolynomial(coeffs=[3.41372,0.0400948,-2.43387e-05,7.06094e-09,-7.88261e-13,5235.8,12.7791], Tmin=(692.844,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (46.0967,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (274.378,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'H-O': 1, 'C-C': 2, 'C-O': 3, 'C=C': 2} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 1, max scan energy: 10.60 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 11.46 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.09767400 0.82053200 0.43232400 +C 1.73056100 -0.44042300 -0.12553200 +C 1.53662100 -0.40280400 -1.59977500 +C 2.18785400 -0.87330500 -2.68413600 +C 1.52048100 -0.47753000 -3.87528400 +C 0.45879700 0.24654400 -3.42617700 +O 0.43881300 0.30594100 -2.06286200 +H 1.39563600 1.44343200 0.21804500 +H 2.54610200 -1.12766400 0.09968100 +H 0.81974500 -0.82537900 0.35394700 +H 1.77876600 -0.69024000 -4.89932100 +H -0.34301600 0.76265100 -3.92778600 +""", +) + +entry( + index = 4, + label = "P4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {6,S} {10,S} +4 C u0 p0 c0 {5,S} {6,D} {11,S} +5 O u0 p2 c0 {2,S} {4,S} +6 C u1 p0 c0 {3,S} {4,D} +7 O u0 p2 c0 {1,S} {12,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84126,0.0287423,1.00546e-05,-2.8471e-08,1.13576e-11,5417.59,12.6978], Tmin=(10,'K'), Tmax=(1019.83,'K')), + NASAPolynomial(coeffs=[7.36955,0.0308616,-1.65343e-05,4.25383e-09,-4.25871e-13,3868.08,-8.46206], Tmin=(1019.83,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (45.0979,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (274.378,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'H-O': 1, 'C-C': 2, 'C-O': 3, 'C=C': 2} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 1, max scan energy: 11.81 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 10.95 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.58111700 -0.51044300 1.16915700 +C -1.76798700 -0.40000100 -0.24073700 +C -1.10868500 -1.49212200 -1.01171400 +C -0.01912300 -1.54385400 -1.83219900 +C 0.07929100 -2.91270400 -2.20087200 +C -0.90801600 -3.61675600 -1.61414500 +O -1.66349400 -2.73947900 -0.86727000 +H -1.94938300 -1.35745700 1.44111400 +H -1.33099700 0.55465100 -0.53510500 +H -2.83824900 -0.37379200 -0.48979600 +H 0.61497500 -0.72022900 -2.11603800 +H -1.21732600 -4.64626000 -1.60419900 +""", +) + +entry( + index = 5, + label = "P5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {5,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {6,D} {11,S} +5 O u0 p2 c0 {2,S} {6,S} +6 C u1 p0 c0 {4,D} {5,S} +7 O u0 p2 c0 {1,S} {12,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82023,0.0270548,1.86849e-05,-4.09901e-08,1.69818e-11,5317.49,13.1478], Tmin=(10,'K'), Tmax=(930.374,'K')), + NASAPolynomial(coeffs=[6.05921,0.03394,-1.90365e-05,5.11462e-09,-5.32665e-13,4186.26,-1.33284], Tmin=(930.374,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (44.2521,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (274.378,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'H-O': 1, 'C-C': 2, 'C-O': 3, 'C=C': 2} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 1, max scan energy: 11.75 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 13.57 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.31073600 0.71764500 -0.30679000 +C -1.49377400 -0.44695300 -0.18747700 +C -0.04203600 -0.15176200 -0.06554900 +C 1.03526400 -0.24141200 -0.88975900 +C 2.18551300 0.25612500 -0.17208100 +C 1.67651300 0.60837800 1.03148500 +O 0.37182100 0.38870000 1.15489100 +H -2.18350700 1.24141200 0.49094700 +H -1.65162300 -1.02474300 -1.09944700 +H -1.81808400 -1.06300200 0.66233000 +H 1.02627200 -0.61561400 -1.90217900 +H 3.20437300 0.33122800 -0.51025400 +""", +) + +entry( + index = 6, + label = "P6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {8,S} +2 C u0 p0 c0 {1,S} {7,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 O u0 p2 c0 {1,S} {5,S} +7 O u0 p2 c0 {2,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.86149,0.00803354,0.000170218,-3.25786e-07,1.87572e-10,-20211.8,12.4038], Tmin=(10,'K'), Tmax=(575.314,'K')), + NASAPolynomial(coeffs=[1.64933,0.0555709,-3.75663e-05,1.21458e-08,-1.49319e-12,-20489.4,17.2282], Tmin=(575.314,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-168.109,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (328.422,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'H-O': 1, 'C-C': 3, 'C-O': 3, 'C=C': 1} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 1, max scan energy: 17.89 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Inconsistent initial and final conformers But unable to propose troubleshooting methods.Inconsistent initial and final conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.91870400 0.47035200 0.95454800 +C -1.83222400 0.43421200 -0.45855900 +C -0.50140500 -0.16140200 -0.92906300 +C -0.26846300 -0.16514500 -2.40910500 +C 0.82222500 0.64856700 -2.66838900 +C 1.29406900 1.14438600 -1.46664200 +O 0.56709300 0.69263600 -0.40382700 +H -1.15686600 0.97316900 1.26399700 +H -2.65357800 -0.19483300 -0.81088500 +H -1.94743000 1.43253400 -0.90226700 +H -0.37829900 -1.14403100 -0.45246000 +H -0.86010200 -0.72329100 -3.11806900 +H 1.24996900 0.86855500 -3.63560600 +H 2.11516700 1.80288900 -1.23381800 +""", +) + +entry( + index = 7, + label = "P7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {2,S} {6,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 O u0 p2 c0 {3,S} {5,S} +7 O u0 p2 c0 {2,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84654,0.0114731,0.000186068,-4.55771e-07,3.48229e-10,-14373,12.6962], Tmin=(10,'K'), Tmax=(413.09,'K')), + NASAPolynomial(coeffs=[1.51491,0.0530391,-3.38163e-05,1.03662e-08,-1.21899e-12,-14342.4,19.9226], Tmin=(413.09,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-119.505,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (328.422,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'H-O': 1, 'C-C': 3, 'C-O': 3, 'C=C': 1} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 1, max scan energy: 11.50 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.57496000 -0.87153600 0.83763400 +C 2.23265800 -1.36992900 -0.47488000 +C 2.48686600 -0.39328000 -1.55850300 +C 1.81667800 0.93889100 -1.75850300 +C 2.89244300 1.69731900 -2.49849500 +C 3.97357100 0.92466300 -2.57511500 +O 3.81179700 -0.31212500 -1.98722800 +H 3.51810900 -0.67694100 0.82231500 +H 1.16674300 -1.59759700 -0.42134300 +H 2.77190300 -2.30161700 -0.68530000 +H 1.55493900 1.41112800 -0.79654600 +H 0.87823400 0.86221500 -2.32600800 +H 2.80189200 2.69868400 -2.88997900 +H 4.94485300 1.09182400 -3.01468500 +""", +) + +entry( + index = 8, + label = "P8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {8,S} {9,S} +2 C u0 p0 c0 {3,S} {7,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u1 p0 c0 {1,S} {6,S} {13,S} +6 O u0 p2 c0 {3,S} {5,S} +7 O u0 p2 c0 {2,S} {14,S} +8 H u0 p0 c0 {1,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.85495,0.0134072,0.000192087,-5.47098e-07,5.12245e-10,-13801.9,12.2834], Tmin=(10,'K'), Tmax=(271.67,'K')), + NASAPolynomial(coeffs=[1.05777,0.0545927,-3.53183e-05,1.09532e-08,-1.30016e-12,-13649.9,22.1329], Tmin=(271.67,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-114.727,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (328.422,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'H-O': 1, 'C-C': 3, 'C-O': 3, 'C=C': 1} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 1, max scan energy: 15.65 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for P8 exists which is 0.67 kJ/mol lower.Another conformer for P8 exists which is 0.67 kJ/mol lower. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.43365800 0.37896700 1.01364700 +C 1.92216400 -0.27099000 -0.14543100 +C 0.46021800 -0.03782500 -0.32918500 +C -0.26661100 0.52302100 -1.29572400 +C -1.72718000 0.46767400 -0.91156900 +C -1.62334700 -0.11205800 0.46718300 +O -0.31630000 -0.48716300 0.73140100 +H 1.89250700 0.09257300 1.75738200 +H 2.46447800 0.13178400 -1.00130200 +H 2.11193100 -1.35360600 -0.10040300 +H 0.12360100 0.94829000 -2.20751700 +H -2.20674900 1.45787300 -0.92265100 +H -2.32015500 -0.15794200 -1.60181600 +H -2.36848700 -0.65803100 1.02603500 +""", +) + +entry( + index = 9, + label = "P9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,S} {10,S} {11,S} +2 C u0 p0 c0 {3,S} {7,S} {8,S} {9,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u1 p0 c0 {1,S} {5,S} {12,S} +5 C u0 p0 c0 {3,D} {4,S} {13,S} +6 O u0 p2 c0 {1,S} {3,S} +7 O u0 p2 c0 {2,S} {14,S} +8 H u0 p0 c0 {2,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {1,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.69122,0.0277614,5.16508e-05,-1.05331e-07,5.38912e-11,-19951.1,12.5584], Tmin=(10,'K'), Tmax=(669.458,'K')), + NASAPolynomial(coeffs=[2.57744,0.0492062,-2.95377e-05,8.51909e-09,-9.48382e-13,-20133.4,15.0095], Tmin=(669.458,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-165.919,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (328.422,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'H-O': 1, 'C-C': 3, 'C-O': 3, 'C=C': 1} +1D rotors: +pivots: [1, 2], dihedral: [8, 1, 2, 3], rotor symmetry: 1, max scan energy: 14.01 kJ/mol +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.56866500 0.87518400 0.57851100 +C 1.87063700 -0.16924500 -0.10907600 +C 1.16112300 0.31040800 -1.32162300 +C 1.32786200 0.07609600 -2.67819700 +C 0.39352100 0.81689300 -3.37853900 +C -0.40773800 1.59152200 -2.37757700 +O 0.13973400 1.19957000 -1.09250400 +H 1.91974400 1.56089200 0.76884800 +H 2.62068200 -0.90782700 -0.39406300 +H 1.15375800 -0.65464400 0.57027000 +H 2.07266800 -0.58514800 -3.09652000 +H 0.24429000 0.85874100 -4.44631900 +H -1.48092700 1.35540100 -2.37601900 +H -0.30844100 2.68244900 -2.47036100 +""", +) + +entry( + index = 10, + label = "P10", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {2,S} {5,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {7,S} +4 C u0 p0 c0 {3,S} {5,D} {8,S} +5 C u0 p0 c0 {1,S} {4,D} {9,S} +6 C u1 p0 c0 {2,S} {10,S} {11,S} +7 H u0 p0 c0 {3,S} +8 H u0 p0 c0 {4,S} +9 H u0 p0 c0 {5,S} +10 H u0 p0 c0 {6,S} +11 H u0 p0 c0 {6,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[4.1537,-0.0147656,0.000219245,-3.93122e-07,2.25597e-10,6062.27,10.4373], Tmin=(10,'K'), Tmax=(563.018,'K')), + NASAPolynomial(coeffs=[0.720469,0.043979,-2.87874e-05,8.94419e-09,-1.05631e-12,5904.39,20.1931], Tmin=(563.018,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (50.3816,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (257.749,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-O': 2, 'C-C': 2, 'C=C': 2} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [7, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 1 + +Geometry: +C 2.02109400 -0.18580200 0.10117700 +C 0.64839300 -0.17889700 0.04738200 +C -0.32184000 -1.19639500 0.13726200 +C -1.58221300 -0.57941500 0.01147700 +C -1.34755000 0.76121700 -0.14719100 +O -0.01480000 1.02782500 -0.12915400 +H 2.55099200 -1.11709000 0.23811600 +H 2.58159100 0.73312800 0.00782900 +H -0.11190800 -2.24481100 0.27651700 +H -2.55049400 -1.05429700 0.03354900 +H -1.99657600 1.61076300 -0.27849800 +""", +) + +entry( + index = 11, + label = "P11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {8,S} {9,S} {10,S} +3 C u1 p0 c0 {1,S} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 O u0 p2 c0 {1,S} {5,S} +7 O u0 p2 c0 {1,S} {15,S} +8 O u0 p2 c0 {2,S} {14,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.82657,0.0100583,0.00019723,-3.84298e-07,2.22887e-10,-44714.7,12.9588], Tmin=(10,'K'), Tmax=(578.073,'K')), + NASAPolynomial(coeffs=[2.08499,0.0624946,-4.36262e-05,1.43236e-08,-1.77127e-12,-45188.1,14.57], Tmin=(578.073,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-371.852,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (353.365,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'H-O': 2, 'C-C': 3, 'C-O': 4, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [9, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [3, 4], dihedral: [2, 3, 4, 12], rotor symmetry: 1, max scan energy: 31.57 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.30251500 -0.49390300 -0.66861500 +C 1.30216500 -0.95681400 0.23585500 +C 0.15679600 0.06353800 0.30656400 +O -0.27021700 0.38734900 -0.97534000 +C -0.98086700 -0.27970200 1.21764900 +C -1.01561600 0.64392100 2.24546000 +C 0.02259900 1.54365700 2.06044900 +O 0.75482000 1.26593300 0.95223300 +H 2.69081800 0.29529600 -0.27211600 +H 1.70566000 -1.13708900 1.23702600 +H 0.92373200 -1.89539600 -0.17264400 +H 0.52020100 0.35641900 -1.53641700 +H -1.66657200 -1.08802500 1.01923400 +H -1.73038400 0.68675100 3.05405600 +H 0.32301500 2.40866200 2.63070700 +""", +) + +entry( + index = 12, + label = "P12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {3,S} {4,S} {7,S} {9,S} +2 C u0 p0 c0 {3,S} {8,S} {10,S} {11,S} +3 C u1 p0 c0 {1,S} {2,S} {6,S} +4 C u0 p0 c0 {1,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 O u0 p2 c0 {3,S} {5,S} +7 O u0 p2 c0 {1,S} {15,S} +8 O u0 p2 c0 {2,S} {14,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.84558,0.0103182,0.000210277,-4.7515e-07,3.31269e-10,-34482.3,13.703], Tmin=(10,'K'), Tmax=(462.205,'K')), + NASAPolynomial(coeffs=[1.29253,0.0597395,-3.87945e-05,1.20172e-08,-1.42047e-12,-34538.2,20.892], Tmin=(462.205,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-286.728,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (357.522,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'H-O': 2, 'C-C': 3, 'C-O': 4, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [9, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [7, 8], dihedral: [3, 7, 8, 15], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 2.46328000 -0.08808500 0.04130500 +C 1.35590200 0.00593500 0.95431200 +C 1.69365200 0.75026200 2.19191700 +O 1.46954900 2.10992800 2.22576200 +C 2.16315600 2.60092500 3.30990200 +C 2.88113200 1.67384000 3.94905600 +C 2.73310000 0.37207500 3.20713800 +O 3.97771500 -0.10495800 2.60078000 +H 3.17727800 -0.50731700 0.53832100 +H 0.99720200 -0.99738700 1.22168400 +H 0.55723200 0.52131200 0.41934900 +H 2.02157800 3.65466000 3.49391200 +H 3.49822500 1.82453900 4.82078900 +H 2.43253800 -0.47352500 3.83322300 +H 4.39960300 0.66899700 2.20595300 +""", +) + +entry( + index = 13, + label = "P13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {5,S} {7,S} {9,S} +2 C u0 p0 c0 {3,S} {8,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {4,D} {6,S} +4 C u0 p0 c0 {1,S} {3,D} {12,S} +5 C u1 p0 c0 {1,S} {6,S} {13,S} +6 O u0 p2 c0 {3,S} {5,S} +7 O u0 p2 c0 {1,S} {15,S} +8 O u0 p2 c0 {2,S} {14,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.70829,0.0217797,0.000226145,-6.47433e-07,5.40582e-10,-33831.3,14.1606], Tmin=(10,'K'), Tmax=(413.002,'K')), + NASAPolynomial(coeffs=[4.61434,0.053375,-3.5231e-05,1.11598e-08,-1.34782e-12,-34250.4,6.42241], Tmin=(413.002,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-281.289,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (349.208,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'H-O': 2, 'C-C': 3, 'C-O': 4, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [9, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 12.92 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 14], rotor symmetry: 1, max scan energy: 14.43 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.28210700 -0.34198800 1.37055700 +C -2.05515800 -0.28676800 -0.02525700 +C -1.95692300 -1.64607600 -0.64256700 +C -2.19562400 -2.86930200 -0.16236700 +C -1.96004800 -3.88477000 -1.25705800 +O -3.12748500 -4.65851700 -1.61178900 +C -1.46078700 -2.97856700 -2.33716100 +O -1.52750100 -1.65949800 -1.96245500 +H -1.52145500 -0.77330700 1.77407000 +H -1.15180300 0.28472900 -0.28263000 +H -2.90452800 0.25295200 -0.45452600 +H -2.55676200 -3.10382600 0.82605200 +H -1.23452800 -4.65935700 -0.98283900 +H -3.82450900 -4.02677800 -1.82634500 +H -1.26247200 -3.17284500 -3.37844900 +""", +) + +entry( + index = 14, + label = "P14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {4,S} {6,S} {7,S} {9,S} +2 C u0 p0 c0 {3,S} {8,S} {10,S} {11,S} +3 C u0 p0 c0 {2,S} {5,D} {6,S} +4 C u1 p0 c0 {1,S} {5,S} {12,S} +5 C u0 p0 c0 {3,D} {4,S} {13,S} +6 O u0 p2 c0 {1,S} {3,S} +7 O u0 p2 c0 {1,S} {15,S} +8 O u0 p2 c0 {2,S} {14,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 H u0 p0 c0 {8,S} +15 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.80608,0.0123602,0.000213186,-4.76189e-07,3.18529e-10,-43508.2,14.0243], Tmin=(10,'K'), Tmax=(502.17,'K')), + NASAPolynomial(coeffs=[3.0133,0.0576182,-3.83263e-05,1.2141e-08,-1.46226e-12,-43919.6,12.4139], Tmin=(502.17,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-361.8,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (353.365,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'H-O': 2, 'C-C': 3, 'C-O': 4, 'C=C': 1} +1D rotors: +* Invalidated! pivots: [1, 2], dihedral: [9, 1, 2, 3], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [6, 7], dihedral: [5, 6, 7, 15], rotor symmetry: 1, max scan energy: 22.32 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.39903100 -0.91008000 1.00354200 +C 1.74670800 0.36908000 0.46921100 +C 1.98531800 0.32244000 -0.99745700 +C 1.33484400 0.89723000 -2.08257200 +C 1.95608400 0.47012700 -3.24093300 +C 3.05303500 -0.48302800 -2.86744300 +O 2.92279200 -1.78115100 -3.36567100 +O 3.01081700 -0.48249500 -1.39998800 +H 2.11243100 -1.51249500 0.76585900 +H 2.63960800 0.76531000 0.97570200 +H 0.91133800 1.03654200 0.68397500 +H 0.48402500 1.55842600 -2.00584100 +H 1.72566900 0.73162200 -4.26213400 +H 4.06396000 -0.17227600 -3.14467200 +H 1.99347200 -2.03133800 -3.28738800 +""", +) + +entry( + index = 15, + label = "P15", + molecule = +""" +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u0 p2 c0 {2,S} {14,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {11,S} +7 C u0 p0 c0 {6,S} {8,D} {12,S} +8 C u0 p0 c0 {1,S} {7,D} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +14 H u0 p0 c0 {3,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.7299,0.0211391,0.000176768,-4.83397e-07,3.87531e-10,-21069.7,12.7015], Tmin=(10,'K'), Tmax=(419.428,'K')), + NASAPolynomial(coeffs=[3.35304,0.0525263,-3.48781e-05,1.09934e-08,-1.31772e-12,-21282.5,11.2779], Tmin=(419.428,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-175.189,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (324.264,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'H-O': 1, 'C-C': 2, 'C-O': 3, 'O-O': 1, 'C=C': 2} +1D rotors: +pivots: [1, 2], dihedral: [9, 1, 2, 3], rotor symmetry: 1, max scan energy: 29.80 kJ/mol +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 25.05 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -3.35050400 -1.03952800 0.10190600 +O -1.99766800 -0.75347200 -0.32724200 +C -1.73437700 -1.56606900 -1.48051300 +C -1.58735500 -3.01213100 -1.17008900 +C -2.45929100 -4.05991600 -1.16585100 +C -1.72892400 -5.20121300 -0.70303000 +C -0.46662800 -4.76263100 -0.45734700 +O -0.35983700 -3.43553000 -0.73259300 +H -3.19272300 -1.69332000 0.79851700 +H -0.79533900 -1.15871900 -1.86361900 +H -2.52709100 -1.41229200 -2.21684300 +H -3.49569000 -4.01927200 -1.46136900 +H -2.09418400 -6.20783500 -0.57668100 +H 0.43133500 -5.24353100 -0.10777800 +""", +) + diff --git a/input/thermo/libraries/2FFOH_thermo_2.py b/input/thermo/libraries/2FFOH_thermo_2.py new file mode 100755 index 0000000000..faf3a427f3 --- /dev/null +++ b/input/thermo/libraries/2FFOH_thermo_2.py @@ -0,0 +1,947 @@ +#!/usr/bin/env python +# encoding: utf-8 + +name = "2FFOH_thermo_2" +shortDesc = "" +longDesc = """ +ARC v1.1.0 +ARC project 2FFOH_thermo_2 + +Levels of theory used: + +Conformers: wb97xd/def2svp, software: gaussian (dft) +TS guesses: None +Composite method: cbs-qb3, software: gaussian (composite) (using a fine grid) +Frequencies: b3lyp/cbsb7, software: gaussian (dft) +Rotor scans: b3lyp/cbsb7, software: gaussian (dft) +Using p-type bond additivity corrections for thermo + +Using the following ESS settings: {'gaussian': ['local'], 'molpro': ['local']} + +Considered the following species and TSs: +Species PROO1 (run time: 5:07:47) +Species PROO2 (run time: 7:26:53) +Species PROO3 (run time: 12:35:09) +Species PROO4 (run time: 3:41:19) +Species PROO5 (run time: 6:28:36) +Species PROO6 (run time: 6:49:31) +Species PROO7 (run time: 10:23:56) +Species PROO8 (run time: 5:42:34) +Species PROO9 (run time: 4:10:57) +Species PROO10 (run time: 2:59:04) +Species PROO11 (run time: 23:56:12) +Species PROO12 (run time: 1 day, 3:14:47) +Species PROO13 (run time: 17:23:51) +Species PROO14 (run time: 13:51:56) + +Overall time since project initiation: 21:30:33 +""" +entry( + index = 0, + label = "PROO1", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {11,S} +4 C u0 p0 c0 {3,S} {5,D} {12,S} +5 C u0 p0 c0 {4,D} {6,S} {13,S} +6 O u0 p2 c0 {2,S} {5,S} +7 O u0 p2 c0 {1,S} {8,S} +8 O u0 p2 c0 {7,S} {14,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {4,S} +13 H u0 p0 c0 {5,S} +14 O u1 p2 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.75239,0.0441119,-4.78448e-06,-2.04444e-08,9.25977e-12,-1828.09,14.4039], Tmin=(10,'K'), Tmax=(1073.8,'K')), + NASAPolynomial(coeffs=[11.3866,0.0348252,-1.85641e-05,4.7196e-09,-4.65711e-13,-4571.73,-28.1113], Tmin=(1073.8,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-15.1288,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 2, 'C-O': 3, 'C=C': 2, 'O-O': 2} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for PROO1 exists which is 5.83 kJ/mol lower.Another conformer for PROO1 exists which is 5.83 kJ/mol lower. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Bond ([[2, 3]]) broke during the scan. But unable to propose troubleshooting methods.Bond ([[2, 3]]) broke during the scan. But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 3.78436700 0.80395700 -0.74701200 +O 3.02176800 0.62036000 -1.68100400 +O 1.43572500 0.23190300 -1.23181100 +C 1.42245600 -0.03285900 0.13743100 +C 1.51167700 -1.47787700 0.48738300 +C 2.49714000 -2.25235000 1.02003700 +C 1.97806900 -3.58535100 1.08624000 +C 0.71629500 -3.52064800 0.58766500 +O 0.41304400 -2.24669800 0.21931400 +H 0.50305200 0.42758200 0.52278800 +H 2.25888600 0.50453200 0.61923600 +H 3.47578000 -1.91560300 1.32382400 +H 2.47813800 -4.46664100 1.45472300 +H -0.06098600 -4.25034100 0.43617000 +""", +) + +entry( + index = 1, + label = "PROO2", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {8,S} {9,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {10,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 O u0 p2 c0 {2,S} {5,S} +7 O u0 p2 c0 {1,S} {13,S} +8 O u0 p2 c0 {1,S} {14,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {3,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 O u1 p2 c0 {7,S} +14 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.61645,0.0378065,3.73332e-05,-9.67064e-08,5.07771e-11,-25552.6,14.7008], Tmin=(10,'K'), Tmax=(717.741,'K')), + NASAPolynomial(coeffs=[5.81753,0.0477489,-2.986e-05,8.81711e-09,-9.94836e-13,-26440.6,0.826698], Tmin=(717.741,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-212.488,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (328.422,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-C': 2, 'C-O': 4, 'C=C': 2, 'H-O': 1, 'O-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 11], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [3, 5], dihedral: [2, 3, 5, 6], rotor symmetry: 1, max scan energy: 19.97 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -3.04267600 -1.62259200 0.63179500 +O -1.78002800 -1.51018700 0.30847600 +C -1.45327500 -0.04044200 -0.03817600 +O -2.15561300 0.77440000 0.80420300 +C 0.00007800 0.13183700 0.12688800 +C 0.76926900 0.57352900 1.15875800 +C 2.12371400 0.48005600 0.71109100 +C 2.07208500 -0.01259800 -0.55530700 +O 0.78379400 -0.22948600 -0.93122000 +H -1.75985000 0.01416200 -1.08947000 +H -3.04231700 0.38094000 0.87195000 +H 0.40626000 0.92526900 2.11021000 +H 3.01324100 0.74676600 1.25875400 +H 2.82093200 -0.25240800 -1.29086500 +""", +) + +entry( + index = 2, + label = "PROO3", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {4,S} {8,S} +4 C u0 p0 c0 {3,S} {5,D} {11,S} +5 C u0 p0 c0 {4,D} {6,S} {12,S} +6 O u0 p2 c0 {2,S} {5,S} +7 O u0 p2 c0 {1,S} {13,S} +8 O u0 p2 c0 {3,S} {14,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 O u1 p2 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.69324,0.0293249,7.41076e-05,-1.55461e-07,8.34591e-11,-20772.3,13.7085], Tmin=(10,'K'), Tmax=(656.083,'K')), + NASAPolynomial(coeffs=[4.0388,0.0516298,-3.27003e-05,9.78219e-09,-1.11706e-12,-21343,8.18299], Tmin=(656.083,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-172.75,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (332.579,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-C': 2, 'C-O': 4, 'C=C': 2, 'H-O': 1, 'O-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for PROO3 exists which is 6.66 kJ/mol lower.Another conformer for PROO3 exists which is 6.66 kJ/mol lower. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 6], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 12], invalidation reason: Inconsistent initial and final conformers But unable to propose troubleshooting methods.Inconsistent initial and final conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.36014000 2.30345400 1.27426100 +O -0.78759700 1.95715500 0.69238800 +C -0.85663200 0.66165000 0.26008700 +C 0.13000000 -0.29432900 0.20946400 +C 1.56855700 -0.32571600 0.61840100 +O 1.75142200 -0.12602700 2.00853300 +O -0.42376200 -1.42475300 -0.30687500 +C -1.73752600 -1.17397200 -0.58593200 +C -2.06375200 0.09849900 -0.25724800 +H 1.96309500 -1.31407100 0.37763900 +H 2.12641800 0.41710900 0.03284900 +H 1.46108200 0.78005900 2.18213400 +H -2.29191400 -1.99439700 -1.00760200 +H -3.01986300 0.58509700 -0.35475600 +""", +) + +entry( + index = 3, + label = "PROO4", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {4,D} {6,S} +3 C u0 p0 c0 {4,S} {5,D} {8,S} +4 C u0 p0 c0 {2,D} {3,S} {11,S} +5 C u0 p0 c0 {3,D} {6,S} {12,S} +6 O u0 p2 c0 {2,S} {5,S} +7 O u0 p2 c0 {1,S} {13,S} +8 O u0 p2 c0 {3,S} {14,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {4,S} +12 H u0 p0 c0 {5,S} +13 H u0 p0 c0 {7,S} +14 O u1 p2 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.6226,0.0525941,-3.3794e-05,8.97464e-09,-5.25932e-13,-20465.3,14.7943], Tmin=(10,'K'), Tmax=(1332.44,'K')), + NASAPolynomial(coeffs=[15.9515,0.0241228,-1.13566e-05,2.55876e-09,-2.24689e-13,-24508.9,-51.0692], Tmin=(1332.44,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-170.144,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (320.107,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-C': 2, 'C-O': 4, 'C=C': 2, 'H-O': 1, 'O-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 18.43 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 10.33 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 13], rotor symmetry: 1, max scan energy: 10.28 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -3.23353700 -1.67930700 -0.16966800 +O -3.08122600 -0.36736000 -0.02217200 +C -1.77398400 0.02359900 0.12708800 +C -1.40399700 1.32551700 0.28922500 +O -0.05030900 1.38135600 0.40214000 +C 0.43056400 0.09610400 0.31623700 +C 1.90733100 -0.05251600 0.45231500 +O 2.38246300 0.25196600 1.76062000 +C -0.59463800 -0.77953200 0.14725500 +H -1.94880500 2.25134700 0.33817800 +H 2.40831600 0.57023900 -0.30165000 +H 2.17345600 -1.09213000 0.26025300 +H 2.17833800 1.17631800 1.93625600 +H -0.54423200 -1.85007900 0.05359500 +""", +) + +entry( + index = 4, + label = "PROO5", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {7,S} {9,S} {10,S} +2 C u0 p0 c0 {1,S} {3,D} {6,S} +3 C u0 p0 c0 {2,D} {5,S} {12,S} +4 C u0 p0 c0 {5,D} {6,S} {8,S} +5 C u0 p0 c0 {3,S} {4,D} {11,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {1,S} {13,S} +8 O u0 p2 c0 {4,S} {14,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {5,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {7,S} +14 O u1 p2 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.67546,0.0504661,-2.86654e-05,5.09299e-09,4.67249e-13,-20961.2,14.0589], Tmin=(10,'K'), Tmax=(1316.21,'K')), + NASAPolynomial(coeffs=[15.7247,0.0245555,-1.13392e-05,2.49778e-09,-2.13748e-13,-25060.6,-50.9055], Tmin=(1316.21,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-174.257,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (324.264,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 4, 'C-C': 2, 'C-O': 4, 'C=C': 2, 'H-O': 1, 'O-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for PROO5 exists which is 2.66 kJ/mol lower.Another conformer for PROO5 exists which is 2.66 kJ/mol lower. +pivots: [6, 7], dihedral: [5, 6, 7, 8], rotor symmetry: 1, max scan energy: 12.26 kJ/mol +pivots: [7, 8], dihedral: [6, 7, 8, 14], rotor symmetry: 1, max scan energy: 11.25 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 3.69830600 1.25998900 0.57930100 +O 2.41357400 1.62059000 0.60125000 +C 1.56774200 0.62641200 0.24877700 +C 1.72256600 -0.67450300 -0.12660700 +C 0.39231500 -1.14278500 -0.34925100 +C -0.45638800 -0.10388900 -0.10233700 +C -1.93498100 0.06565600 -0.11213400 +O -2.49822000 0.18857600 1.19184000 +O 0.27475300 1.00557000 0.27126100 +H 2.65597500 -1.20052400 -0.22124400 +H 0.10015100 -2.13544700 -0.65325600 +H -2.20250800 0.92819200 -0.73758800 +H -2.38197700 -0.82366100 -0.55754200 +H -2.15000000 0.99519200 1.58583400 +""", +) + +entry( + index = 5, + label = "PROO6", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {9,S} +2 C u0 p0 c0 {1,S} {4,S} {7,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 O u0 p2 c0 {1,S} {5,S} +7 O u0 p2 c0 {2,S} {15,S} +8 O u0 p2 c0 {3,S} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 O u1 p2 c0 {7,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.47759,0.0502758,-1.66504e-06,-3.59321e-08,1.8808e-11,-30803.5,14.8504], Tmin=(10,'K'), Tmax=(845.939,'K')), + NASAPolynomial(coeffs=[7.10084,0.0493343,-2.87051e-05,8.00286e-09,-8.62546e-13,-31995.8,-5.44762], Tmin=(845.939,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-256.142,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (374.151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-C': 3, 'C-O': 4, 'C=C': 1, 'H-O': 1, 'O-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 11.39 kJ/mol +* Invalidated! pivots: [7, 8], dihedral: [3, 7, 8, 9], invalidation reason: Inconsistent initial and final conformers But unable to propose troubleshooting methods.Inconsistent initial and final conformers But unable to propose troubleshooting methods. +pivots: [8, 9], dihedral: [7, 8, 9, 16], rotor symmetry: 1, max scan energy: 15.15 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -1.63198500 -2.58133900 0.60088600 +O -1.76041700 -1.32199500 0.96567600 +C -1.00807600 -0.42345300 0.05343400 +C -1.20002700 0.98761800 0.48855600 +C -0.01248600 1.47573300 0.85098400 +O 1.04057500 0.62589600 0.72622400 +C 0.51229300 -0.64002200 0.21697900 +C 1.24817200 -0.98046000 -1.06856400 +O 0.99813100 -0.03796100 -2.09748300 +H -1.36920700 -0.66362700 -0.94738100 +H -2.13990200 1.51542800 0.49265400 +H 0.24563200 2.45811900 1.22210300 +H 0.70058300 -1.40409800 0.97448300 +H 0.88774400 -1.94646600 -1.42885100 +H 2.32082400 -1.07060500 -0.85383200 +H 1.35186600 0.80768800 -1.80136900 +""", +) + +entry( + index = 6, + label = "PROO7", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {9,S} {10,S} +3 C u0 p0 c0 {1,S} {8,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 O u0 p2 c0 {1,S} {5,S} +7 O u0 p2 c0 {1,S} {15,S} +8 O u0 p2 c0 {3,S} {16,S} +9 H u0 p0 c0 {2,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 O u1 p2 c0 {7,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.76706,0.0154498,0.000242062,-5.75234e-07,4.08093e-10,-33260,14.1814], Tmin=(10,'K'), Tmax=(475.507,'K')), + NASAPolynomial(coeffs=[3.3406,0.0621866,-4.14868e-05,1.31409e-08,-1.58093e-12,-33707.2,10.7923], Tmin=(475.507,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-276.583,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (378.308,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-C': 3, 'C-O': 4, 'C=C': 1, 'H-O': 1, 'O-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for PROO7 exists which is 1.18 kJ/mol lower.Another conformer for PROO7 exists which is 1.18 kJ/mol lower. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [4, 5], dihedral: [3, 4, 5, 12], rotor symmetry: 1, max scan energy: 21.44 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 1.04767400 1.57008100 1.62037500 +O 0.40917500 1.71750200 0.47910900 +C 0.16639400 0.40655600 -0.19684100 +C 1.51092700 -0.10304900 -0.70166700 +O 1.36128900 -1.31397500 -1.41525200 +C -0.66633600 -0.51381600 0.70203700 +C -2.05550300 -0.27650900 0.16217200 +C -1.95375400 0.43113200 -0.95495700 +O -0.64560000 0.75920700 -1.29464600 +H 2.15477300 -0.30347200 0.15483500 +H 1.96907600 0.68625800 -1.30980800 +H 0.82332500 -1.12249300 -2.19176900 +H -0.52423800 -0.23967500 1.74877200 +H -0.34818500 -1.55313000 0.57352200 +H -2.97036000 -0.65018500 0.59450400 +H -2.69568000 0.78431900 -1.65411800 +""", +) + +entry( + index = 7, + label = "PROO8", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {6,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {5,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {2,S} {4,D} {14,S} +6 O u0 p2 c0 {1,S} {4,S} +7 O u0 p2 c0 {1,S} {15,S} +8 O u0 p2 c0 {3,S} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 O u1 p2 c0 {7,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.43009,0.0544469,-1.86739e-05,-1.27607e-08,8.41517e-12,-32180.4,14.1082], Tmin=(10,'K'), Tmax=(940.776,'K')), + NASAPolynomial(coeffs=[8.50118,0.0458906,-2.57668e-05,6.95939e-09,-7.29926e-13,-33710,-13.106], Tmin=(940.776,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-267.59,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (374.151,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-C': 3, 'C-O': 4, 'C=C': 1, 'H-O': 1, 'O-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 9.47 kJ/mol +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 8], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [7, 8], dihedral: [6, 7, 8, 16], rotor symmetry: 1, max scan energy: 17.01 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.28952100 2.48923300 0.38539000 +O -1.93163400 1.30715900 0.84995900 +C -1.50288800 0.41851200 -0.23354200 +C -1.40536100 -0.99287700 0.35787900 +C 0.08778100 -1.14254600 0.52182300 +C 0.68979100 -0.11223100 -0.06355600 +C 2.11735000 0.28225400 -0.24031400 +O 2.40265100 1.54462300 0.34776800 +O -0.20554600 0.78964600 -0.64155100 +H -2.19557500 0.58507400 -1.05489500 +H -1.83433100 -1.73725300 -0.32069500 +H -1.95929700 -1.04114700 1.29910300 +H 0.58015200 -1.95798400 1.02772300 +H 2.76028400 -0.45069400 0.24764800 +H 2.35592900 0.28521800 -1.31431900 +H 1.77105800 2.17623700 -0.01390600 +""", +) + +entry( + index = 8, + label = "PROO9", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {7,S} {9,S} +2 C u0 p0 c0 {1,S} {6,S} {10,S} {11,S} +3 C u0 p0 c0 {4,S} {8,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {1,S} {4,D} {14,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {1,S} {15,S} +8 O u0 p2 c0 {3,S} {16,S} +9 H u0 p0 c0 {1,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 O u1 p2 c0 {7,S} +16 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.37327,0.0596336,-3.69599e-05,8.25284e-09,3.17802e-13,-30785.9,14.5938], Tmin=(10,'K'), Tmax=(1117.01,'K')), + NASAPolynomial(coeffs=[11.4328,0.0391724,-2.07627e-05,5.31781e-09,-5.31994e-13,-33110.4,-27.526], Tmin=(1117.01,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-256.003,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (369.994,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 6, 'C-C': 3, 'C-O': 4, 'C=C': 1, 'H-O': 1, 'O-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 11.39 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 13.87 kJ/mol +pivots: [6, 7], dihedral: [5, 6, 7, 14], rotor symmetry: 1, max scan energy: 15.31 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -3.35467000 0.27679100 -1.52731500 +O -2.04045000 0.30678300 -1.47463300 +C -1.55983300 0.48170900 -0.06711400 +C -0.07145900 0.48468100 -0.08156800 +C 0.35277400 -0.69831500 0.38295100 +C 1.72234900 -1.28698400 0.50483200 +O 2.00361900 -1.72328100 1.82673500 +O -0.64147500 -1.52434400 0.82152100 +C -1.87084200 -0.75799500 0.77344200 +H -2.06066300 1.38368300 0.28327100 +H 0.54708500 1.27531600 -0.47412500 +H 2.46867700 -0.53507300 0.24863800 +H 1.81070200 -2.11417900 -0.21505700 +H 1.30219200 -2.33404900 2.07794700 +H -2.13306700 -0.48207900 1.79742100 +H -2.65840900 -1.37170600 0.33988400 +""", +) + +entry( + index = 9, + label = "PROO10", + molecule = +""" +multiplicity 2 +1 O u0 p2 c0 {5,S} {8,S} +2 O u0 p2 c0 {3,S} {4,S} +3 O u1 p2 c0 {2,S} +4 C u0 p0 c0 {2,S} {5,S} {9,S} {10,S} +5 C u0 p0 c0 {1,S} {4,S} {6,D} +6 C u0 p0 c0 {5,D} {7,S} {11,S} +7 C u0 p0 c0 {6,S} {8,D} {12,S} +8 C u0 p0 c0 {1,S} {7,D} {13,S} +9 H u0 p0 c0 {4,S} +10 H u0 p0 c0 {4,S} +11 H u0 p0 c0 {6,S} +12 H u0 p0 c0 {7,S} +13 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.95233,0.0266522,3.22401e-05,-5.5974e-08,2.16969e-11,-3237.89,13.7542], Tmin=(10,'K'), Tmax=(974.505,'K')), + NASAPolynomial(coeffs=[7.38045,0.0366825,-2.0297e-05,5.34622e-09,-5.44941e-13,-5050.44,-8.56773], Tmin=(974.505,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-26.8196,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (303.478,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 2, 'C-O': 3, 'C=C': 2, 'O-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 10.23 kJ/mol +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 3.34266300 -0.49581500 1.18714400 +O 2.03381900 -0.48860600 1.06965000 +C 1.60163400 0.31430900 -0.10060000 +C 1.71120300 1.76466800 0.13793200 +C 2.70241100 2.67298600 -0.08304000 +C 2.22861500 3.92339400 0.42284300 +C 0.98476100 3.68210400 0.91581200 +O 0.65058200 2.37580500 0.75336900 +H 0.56597800 0.00752500 -0.24668000 +H 2.22412400 -0.00338900 -0.93558200 +H 3.65657900 2.46877900 -0.54157200 +H 2.74363300 4.87051800 0.41734100 +H 0.24000600 4.30216500 1.38546900 +""", +) + +entry( + index = 10, + label = "PROO11", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {9,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 O u0 p2 c0 {1,S} {5,S} +7 O u0 p2 c0 {1,S} {16,S} +8 O u0 p2 c0 {2,S} {15,S} +9 O u0 p2 c0 {3,S} {17,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 O u1 p2 c0 {8,S} +16 H u0 p0 c0 {7,S} +17 H u0 p0 c0 {9,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.74691,0.016419,0.000261795,-6.00516e-07,4.10049e-10,-54880.8,14.8232], Tmin=(10,'K'), Tmax=(492.997,'K')), + NASAPolynomial(coeffs=[2.90751,0.0708885,-4.89423e-05,1.57768e-08,-1.9119e-12,-55377.2,12.4052], Tmin=(492.997,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-456.366,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (403.252,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 3, 'C-O': 5, 'C=C': 1, 'H-O': 2, 'O-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Another conformer for PROO11 exists which is 3.34 kJ/mol lower.Another conformer for PROO11 exists which is 3.34 kJ/mol lower. +* Invalidated! pivots: [7, 8], dihedral: [3, 7, 8, 14], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [7, 9], dihedral: [3, 7, 9, 10], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [9, 10], dihedral: [7, 9, 10, 17], rotor symmetry: 1, max scan energy: 25.67 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -0.34549900 -2.49140700 0.70331300 +O -1.18194800 -1.58352300 1.16331100 +C -0.92918000 -0.22512200 0.61754000 +C -1.16867900 -0.14489400 -0.84880700 +C -0.00834500 0.14154400 -1.44424800 +O 1.05462900 0.32168200 -0.62177900 +C 0.56431400 0.23793200 0.75178000 +O 1.38241600 -0.57804600 1.50281900 +C 0.66008900 1.63987700 1.35765900 +O 0.16386500 1.65477600 2.68077000 +H -1.57987500 0.36907200 1.25845600 +H -2.11309800 -0.33000300 -1.33450900 +H 0.21083900 0.25974100 -2.49652000 +H 1.23632700 -1.49449100 1.21957400 +H 1.71007900 1.94915800 1.29793200 +H 0.05506200 2.33685600 0.77585000 +H 0.67986800 1.00909200 3.17812000 +""", +) + +entry( + index = 11, + label = "PROO12", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {3,S} {6,S} {7,S} +2 C u0 p0 c0 {1,S} {4,S} {8,S} {10,S} +3 C u0 p0 c0 {1,S} {9,S} {11,S} {12,S} +4 C u0 p0 c0 {2,S} {5,D} {13,S} +5 C u0 p0 c0 {4,D} {6,S} {14,S} +6 O u0 p2 c0 {1,S} {5,S} +7 O u0 p2 c0 {1,S} {15,S} +8 O u0 p2 c0 {2,S} {17,S} +9 O u0 p2 c0 {3,S} {16,S} +10 H u0 p0 c0 {2,S} +11 H u0 p0 c0 {3,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {4,S} +14 H u0 p0 c0 {5,S} +15 O u1 p2 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.55627,0.0379992,0.000108905,-2.61394e-07,1.64095e-10,-51575.2,14.5875], Tmin=(10,'K'), Tmax=(552.823,'K')), + NASAPolynomial(coeffs=[3.59979,0.0657433,-4.25085e-05,1.30125e-08,-1.51819e-12,-52008.8,10.5254], Tmin=(552.823,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-428.887,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (407.409,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 3, 'C-O': 5, 'C=C': 1, 'H-O': 2, 'O-O': 1} +1D rotors: +* Invalidated! pivots: [2, 3], dihedral: [1, 2, 3, 4], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [3, 4], dihedral: [2, 3, 4, 5], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [4, 5], dihedral: [3, 4, 5, 13], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +* Invalidated! pivots: [9, 10], dihedral: [3, 9, 10, 17], invalidation reason: Another conformer for PROO12 exists which is 5.39 kJ/mol lower.Another conformer for PROO12 exists which is 5.39 kJ/mol lower. + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O 0.89111800 0.67432900 2.27442000 +O -0.02235600 -0.13650200 1.77477900 +C 0.12761600 -0.36181400 0.31873300 +C 1.59658200 -0.52702700 -0.06321100 +O 2.27142400 0.70148600 -0.20102400 +O -0.57004100 -1.57188900 0.12836800 +C -1.74617800 -1.27829700 -0.53694000 +C -1.88118300 -0.00779500 -0.89482700 +C -0.66189100 0.76360300 -0.45247500 +O -0.91222900 1.92514100 0.30623600 +H 2.07320300 -1.19588600 0.66510400 +H 1.61701200 -1.01901900 -1.03781900 +H 2.21287500 1.14187600 0.65655600 +H -2.38734500 -2.13401100 -0.68606500 +H -2.71060800 0.42520200 -1.43170400 +H -0.05034300 1.10777300 -1.28845200 +H -1.47372400 1.68215500 1.05175500 +""", +) + +entry( + index = 12, + label = "PROO13", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {7,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 C u0 p0 c0 {4,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {1,S} {4,D} {14,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {1,S} {17,S} +8 O u0 p2 c0 {2,S} {15,S} +9 O u0 p2 c0 {3,S} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 O u1 p2 c0 {8,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {7,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.26057,0.0658094,-3.57415e-05,-2.01271e-09,6.28746e-12,-51581.4,15.5031], Tmin=(10,'K'), Tmax=(883.061,'K')), + NASAPolynomial(coeffs=[9.408,0.0498447,-2.88052e-05,7.98707e-09,-8.57045e-13,-53130.4,-16.0131], Tmin=(883.061,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-428.936,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (399.095,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 3, 'C-O': 5, 'C=C': 1, 'H-O': 2, 'O-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 10.81 kJ/mol +* Invalidated! pivots: [5, 6], dihedral: [4, 5, 6, 7], invalidation reason: Another conformer for PROO13 exists which is 0.80 kJ/mol lower.Another conformer for PROO13 exists which is 0.80 kJ/mol lower. +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 14], invalidation reason: Significant difference observed between consecutive conformers But unable to propose troubleshooting methods.Significant difference observed between consecutive conformers But unable to propose troubleshooting methods. +pivots: [9, 10], dihedral: [3, 9, 10, 17], rotor symmetry: 1, max scan energy: 21.07 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -2.38959400 2.58800400 0.37112000 +O -1.85180100 1.57316700 1.02501100 +C -1.55379200 0.46549700 0.13474500 +O -0.36406600 0.76403400 -0.56988900 +C 0.64766800 0.02646600 0.01706800 +C 2.01885900 0.34182000 -0.49229900 +O 3.03390600 -0.34858300 0.20890600 +C 0.22760100 -0.84323500 0.93754000 +C -1.27247200 -0.77505100 1.01686400 +O -1.93734200 -1.94433600 0.55384200 +H -2.38303200 0.36707300 -0.56176000 +H 2.15663200 1.43193900 -0.47353800 +H 2.09186200 0.03261900 -1.53908200 +H 3.06556900 0.00158400 1.10524600 +H 0.84709900 -1.53031700 1.49068000 +H -1.66101700 -0.59382100 2.02102700 +H -1.42984500 -2.28923700 -0.18966900 +""", +) + +entry( + index = 13, + label = "PROO14", + molecule = +""" +multiplicity 2 +1 C u0 p0 c0 {2,S} {5,S} {7,S} {10,S} +2 C u0 p0 c0 {1,S} {6,S} {8,S} {11,S} +3 C u0 p0 c0 {4,S} {9,S} {12,S} {13,S} +4 C u0 p0 c0 {3,S} {5,D} {6,S} +5 C u0 p0 c0 {1,S} {4,D} {14,S} +6 O u0 p2 c0 {2,S} {4,S} +7 O u0 p2 c0 {1,S} {15,S} +8 O u0 p2 c0 {2,S} {17,S} +9 O u0 p2 c0 {3,S} {16,S} +10 H u0 p0 c0 {1,S} +11 H u0 p0 c0 {2,S} +12 H u0 p0 c0 {3,S} +13 H u0 p0 c0 {3,S} +14 H u0 p0 c0 {5,S} +15 O u1 p2 c0 {7,S} +16 H u0 p0 c0 {9,S} +17 H u0 p0 c0 {8,S} +""", + thermo = NASA( + polynomials = [ + NASAPolynomial(coeffs=[3.18623,0.0761469,-7.40456e-05,4.40357e-08,-1.20084e-11,-53756.4,14.7375], Tmin=(10,'K'), Tmax=(778.624,'K')), + NASAPolynomial(coeffs=[7.16855,0.0556887,-3.46333e-05,1.02904e-08,-1.17349e-12,-54376.5,-3.47837], Tmin=(778.624,'K'), Tmax=(3000,'K')), + ], + Tmin = (10,'K'), + Tmax = (3000,'K'), + E0 = (-447.02,'kJ/mol'), + Cp0 = (33.2579,'J/(mol*K)'), + CpInf = (394.937,'J/(mol*K)'), + ), + shortDesc = """""", + longDesc = +""" +Bond corrections: {'C-H': 5, 'C-C': 3, 'C-O': 5, 'C=C': 1, 'H-O': 2, 'O-O': 1} +1D rotors: +pivots: [2, 3], dihedral: [1, 2, 3, 4], rotor symmetry: 1, max scan energy: 10.04 kJ/mol +pivots: [5, 6], dihedral: [4, 5, 6, 7], rotor symmetry: 1, max scan energy: 15.91 kJ/mol +* Invalidated! pivots: [6, 7], dihedral: [5, 6, 7, 15], invalidation reason: Another conformer for PROO14 exists which is 1.36 kJ/mol lower.Another conformer for PROO14 exists which is 1.36 kJ/mol lower. +pivots: [9, 10], dihedral: [3, 9, 10, 17], rotor symmetry: 1, max scan energy: 16.78 kJ/mol + + +External symmetry: 1, optical isomers: 2 + +Geometry: +O -3.30844000 -0.62300400 1.22780200 +O -2.02819800 -0.90670400 1.35327800 +C -1.29293300 -0.67243500 0.08341400 +C 0.13796100 -1.01379400 0.29030000 +C 0.83471400 0.12817300 0.32783800 +C 2.29507100 0.36217400 0.55493800 +O 2.98178800 -0.80201600 0.96933100 +O 0.09033700 1.25990500 0.13905500 +C -1.24429300 0.83085900 -0.23745300 +O -1.43549300 0.99165100 -1.60454400 +H -1.83621900 -1.22002100 -0.68558800 +H 0.54249800 -2.00709500 0.38772600 +H 2.40483600 1.19515500 1.26402200 +H 2.75769200 0.68124100 -0.38346000 +H 2.63002800 -1.06296600 1.82704800 +H -1.94426300 1.41582600 0.36236500 +H -1.38966800 1.93170900 -1.80996400 +""", +) +