type labels for tiny_epoxy example
This commit is contained in:
Jacob Gissinger
@ -9,9 +9,9 @@ atom_style full
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pair_style lj/class2 8
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angle_style class2
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angle_style class2
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bond_style class2
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bond_style class2
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dihedral_style class2
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@ -21,12 +21,12 @@ read_data tiny_epoxy.data
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velocity all create 300.0 4928459 dist gaussian
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molecule mol1 rxn1_stp1_pre.data_template
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molecule mol2 rxn1_stp1_post.data_template
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molecule mol3 rxn1_stp2_post.data_template
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molecule mol4 rxn2_stp1_pre.data_template
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molecule mol5 rxn2_stp1_post.data_template
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molecule mol6 rxn2_stp2_post.data_template
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molecule mol1 rxn1_stp1_pre.molecule_template
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molecule mol2 rxn1_stp1_post.molecule_template
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molecule mol3 rxn1_stp2_post.molecule_template
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molecule mol4 rxn2_stp1_pre.molecule_template
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molecule mol5 rxn2_stp1_post.molecule_template
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molecule mol6 rxn2_stp2_post.molecule_template
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thermo 50
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@ -1,172 +0,0 @@
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LAMMPS (20 Nov 2019)
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WARNING-WARNING-WARNING-WARNING-WARNING
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This LAMMPS executable was compiled using C++98 compatibility.
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Please report the compiler info below at https://github.com/lammps/lammps/issues/1659
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GNU C++ 4.8.5
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WARNING-WARNING-WARNING-WARNING-WARNING
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Reading data file ...
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orthogonal box = (10 -10 -15) to (30 20 10)
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1 by 1 by 1 MPI processor grid
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reading atoms ...
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118 atoms
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scanning bonds ...
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4 = max bonds/atom
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scanning angles ...
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6 = max angles/atom
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scanning dihedrals ...
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18 = max dihedrals/atom
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scanning impropers ...
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4 = max impropers/atom
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reading bonds ...
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123 bonds
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reading angles ...
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221 angles
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reading dihedrals ...
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302 dihedrals
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reading impropers ...
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115 impropers
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0
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special bond factors coul: 0 0 0
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4 = max # of 1-2 neighbors
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10 = max # of 1-3 neighbors
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19 = max # of 1-4 neighbors
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22 = max # of special neighbors
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special bonds CPU = 0.000286808 secs
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read_data CPU = 0.00724107 secs
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Read molecule mol1:
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31 atoms with max type 10
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30 bonds with max type 15
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53 angles with max type 29
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66 dihedrals with max type 39
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31 impropers with max type 5
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Read molecule mol2:
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31 atoms with max type 10
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30 bonds with max type 17
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55 angles with max type 36
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75 dihedrals with max type 51
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34 impropers with max type 5
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Read molecule mol3:
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31 atoms with max type 11
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30 bonds with max type 18
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53 angles with max type 37
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72 dihedrals with max type 53
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31 impropers with max type 5
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Read molecule mol4:
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42 atoms with max type 11
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41 bonds with max type 18
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73 angles with max type 41
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96 dihedrals with max type 54
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43 impropers with max type 5
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Read molecule mol5:
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42 atoms with max type 11
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41 bonds with max type 18
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75 angles with max type 37
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108 dihedrals with max type 53
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46 impropers with max type 5
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Read molecule mol6:
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42 atoms with max type 11
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41 bonds with max type 19
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73 angles with max type 50
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102 dihedrals with max type 66
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43 impropers with max type 22
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dynamic group bond_react_MASTER_group defined
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dynamic group statted_grp_REACT defined
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 10
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ghost atom cutoff = 10
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binsize = 5, bins = 4 6 5
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair lj/class2, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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(2) fix bond/react, occasional, copy from (1)
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attributes: half, newton on
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pair build: copy
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stencil: none
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bin: none
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Setting up Verlet run ...
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Unit style : real
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Current step : 0
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Time step : 1
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Per MPI rank memory allocation (min/avg/max) = 17.28 | 17.28 | 17.28 Mbytes
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Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4]
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0 300 0 0 0 0
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50 391.52956 1 0 0 0
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100 475.26826 1 1 0 0
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150 605.26215 1 1 1 0
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200 545.7485 1 1 1 0
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250 461.64929 1 1 1 1
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300 452.10611 1 1 1 1
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350 379.61671 1 1 1 1
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400 331.22444 1 1 1 1
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450 275.63969 1 1 1 1
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500 316.63407 1 1 1 1
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550 261.39841 1 1 1 1
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600 313.70928 1 1 1 1
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650 294.24011 1 1 1 1
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700 285.81736 1 1 1 1
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750 340.37496 1 1 1 1
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800 333.2496 1 1 1 1
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850 307.40826 1 1 1 1
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900 304.68718 1 1 1 1
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950 328.0289 1 1 1 1
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1000 290.22808 1 1 1 1
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1050 272.78518 1 1 1 1
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1100 291.30546 1 1 1 1
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1150 320.33992 1 1 1 1
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1200 330.57057 1 1 1 1
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1250 300.51008 1 1 1 1
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1300 293.6209 1 1 1 1
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1350 324.36604 1 1 1 1
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1400 331.15408 1 1 1 1
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1450 302.23396 1 1 1 1
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1500 297.55562 1 1 1 1
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1550 277.3187 1 1 1 1
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1600 289.66052 1 1 1 1
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1650 281.85404 1 1 1 1
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1700 293.4999 1 1 1 1
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1750 306.21866 1 1 1 1
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1800 283.22696 1 1 1 1
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1850 295.10473 1 1 1 1
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1900 317.3843 1 1 1 1
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1950 305.14825 1 1 1 1
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2000 289.00911 1 1 1 1
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Loop time of 1.87066 on 1 procs for 2000 steps with 118 atoms
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Performance: 92.374 ns/day, 0.260 hours/ns, 1069.141 timesteps/s
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98.4% CPU use with 1 MPI tasks x no OpenMP threads
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MPI task timing breakdown:
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Section | min time | avg time | max time |%varavg| %total
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---------------------------------------------------------------
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Pair | 0.12832 | 0.12832 | 0.12832 | 0.0 | 6.86
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Bond | 0.77458 | 0.77458 | 0.77458 | 0.0 | 41.41
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Neigh | 0.45068 | 0.45068 | 0.45068 | 0.0 | 24.09
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Comm | 0.029785 | 0.029785 | 0.029785 | 0.0 | 1.59
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Output | 0.31635 | 0.31635 | 0.31635 | 0.0 | 16.91
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Modify | 0.16657 | 0.16657 | 0.16657 | 0.0 | 8.90
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Other | | 0.004368 | | | 0.23
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Nlocal: 118 ave 118 max 118 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Nghost: 332 ave 332 max 332 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Neighs: 4338 ave 4338 max 4338 min
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Histogram: 1 0 0 0 0 0 0 0 0 0
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Total # of neighbors = 4338
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Ave neighs/atom = 36.7627
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Ave special neighs/atom = 10.5763
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Neighbor list builds = 2000
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Dangerous builds = 0
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Please see the log.cite file for references relevant to this simulation
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Total wall time: 0:00:02
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@ -1,172 +0,0 @@
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LAMMPS (20 Nov 2019)
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WARNING-WARNING-WARNING-WARNING-WARNING
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This LAMMPS executable was compiled using C++98 compatibility.
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Please report the compiler info below at https://github.com/lammps/lammps/issues/1659
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GNU C++ 4.8.5
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WARNING-WARNING-WARNING-WARNING-WARNING
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Reading data file ...
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orthogonal box = (10 -10 -15) to (30 20 10)
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1 by 2 by 2 MPI processor grid
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reading atoms ...
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118 atoms
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scanning bonds ...
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4 = max bonds/atom
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scanning angles ...
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6 = max angles/atom
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scanning dihedrals ...
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18 = max dihedrals/atom
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scanning impropers ...
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4 = max impropers/atom
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reading bonds ...
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123 bonds
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reading angles ...
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221 angles
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reading dihedrals ...
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302 dihedrals
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reading impropers ...
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115 impropers
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Finding 1-2 1-3 1-4 neighbors ...
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special bond factors lj: 0 0 0
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special bond factors coul: 0 0 0
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4 = max # of 1-2 neighbors
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10 = max # of 1-3 neighbors
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19 = max # of 1-4 neighbors
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22 = max # of special neighbors
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special bonds CPU = 0.000239905 secs
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read_data CPU = 0.0080783 secs
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Read molecule mol1:
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31 atoms with max type 10
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30 bonds with max type 15
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53 angles with max type 29
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66 dihedrals with max type 39
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31 impropers with max type 5
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Read molecule mol2:
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31 atoms with max type 10
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30 bonds with max type 17
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55 angles with max type 36
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75 dihedrals with max type 51
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34 impropers with max type 5
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Read molecule mol3:
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31 atoms with max type 11
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30 bonds with max type 18
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53 angles with max type 37
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72 dihedrals with max type 53
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31 impropers with max type 5
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Read molecule mol4:
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42 atoms with max type 11
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41 bonds with max type 18
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73 angles with max type 41
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96 dihedrals with max type 54
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43 impropers with max type 5
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Read molecule mol5:
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42 atoms with max type 11
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41 bonds with max type 18
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75 angles with max type 37
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108 dihedrals with max type 53
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46 impropers with max type 5
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Read molecule mol6:
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42 atoms with max type 11
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41 bonds with max type 19
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73 angles with max type 50
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102 dihedrals with max type 66
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43 impropers with max type 22
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dynamic group bond_react_MASTER_group defined
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dynamic group statted_grp_REACT defined
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Neighbor list info ...
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update every 1 steps, delay 10 steps, check yes
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max neighbors/atom: 2000, page size: 100000
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master list distance cutoff = 10
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ghost atom cutoff = 10
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binsize = 5, bins = 4 6 5
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2 neighbor lists, perpetual/occasional/extra = 1 1 0
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(1) pair lj/class2, perpetual
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attributes: half, newton on
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pair build: half/bin/newton
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stencil: half/bin/3d/newton
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bin: standard
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(2) fix bond/react, occasional, copy from (1)
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attributes: half, newton on
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pair build: copy
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stencil: none
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bin: none
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Setting up Verlet run ...
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Unit style : real
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Current step : 0
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Time step : 1
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Per MPI rank memory allocation (min/avg/max) = 16.26 | 16.45 | 16.63 Mbytes
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Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4]
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0 300 0 0 0 0
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50 391.52956 1 0 0 0
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100 475.26826 1 1 0 0
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150 605.26215 1 1 1 0
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200 545.7485 1 1 1 0
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250 461.64929 1 1 1 1
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300 452.10611 1 1 1 1
|
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350 379.61671 1 1 1 1
|
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400 331.22444 1 1 1 1
|
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450 275.63969 1 1 1 1
|
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500 316.63407 1 1 1 1
|
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550 261.39841 1 1 1 1
|
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600 313.70928 1 1 1 1
|
||||
650 294.24011 1 1 1 1
|
||||
700 285.81736 1 1 1 1
|
||||
750 340.37496 1 1 1 1
|
||||
800 333.2496 1 1 1 1
|
||||
850 307.40826 1 1 1 1
|
||||
900 304.68718 1 1 1 1
|
||||
950 328.0289 1 1 1 1
|
||||
1000 290.22808 1 1 1 1
|
||||
1050 272.78518 1 1 1 1
|
||||
1100 291.30546 1 1 1 1
|
||||
1150 320.33992 1 1 1 1
|
||||
1200 330.57057 1 1 1 1
|
||||
1250 300.51008 1 1 1 1
|
||||
1300 293.6209 1 1 1 1
|
||||
1350 324.36604 1 1 1 1
|
||||
1400 331.15408 1 1 1 1
|
||||
1450 302.23396 1 1 1 1
|
||||
1500 297.55562 1 1 1 1
|
||||
1550 277.3187 1 1 1 1
|
||||
1600 289.66052 1 1 1 1
|
||||
1650 281.85404 1 1 1 1
|
||||
1700 293.4999 1 1 1 1
|
||||
1750 306.21866 1 1 1 1
|
||||
1800 283.22695 1 1 1 1
|
||||
1850 295.10472 1 1 1 1
|
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1900 317.38431 1 1 1 1
|
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1950 305.14824 1 1 1 1
|
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2000 289.00909 1 1 1 1
|
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Loop time of 0.689125 on 4 procs for 2000 steps with 118 atoms
|
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|
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Performance: 250.753 ns/day, 0.096 hours/ns, 2902.231 timesteps/s
|
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100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
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|
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MPI task timing breakdown:
|
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Section | min time | avg time | max time |%varavg| %total
|
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---------------------------------------------------------------
|
||||
Pair | 0.02002 | 0.030617 | 0.053133 | 7.7 | 4.44
|
||||
Bond | 0.10356 | 0.18908 | 0.22691 | 11.6 | 27.44
|
||||
Neigh | 0.16721 | 0.17002 | 0.17247 | 0.5 | 24.67
|
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Comm | 0.057286 | 0.12002 | 0.21612 | 17.0 | 17.42
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Output | 0.00028991 | 0.00034121 | 0.00049323 | 0.0 | 0.05
|
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Modify | 0.17626 | 0.17675 | 0.17721 | 0.1 | 25.65
|
||||
Other | | 0.002287 | | | 0.33
|
||||
|
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Nlocal: 29.5 ave 41 max 18 min
|
||||
Histogram: 1 0 0 1 0 0 1 0 0 1
|
||||
Nghost: 306 ave 349 max 269 min
|
||||
Histogram: 1 1 0 0 0 0 1 0 0 1
|
||||
Neighs: 1084.5 ave 2154 max 397 min
|
||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 4338
|
||||
Ave neighs/atom = 36.7627
|
||||
Ave special neighs/atom = 10.5763
|
||||
Neighbor list builds = 2000
|
||||
Dangerous builds = 0
|
||||
|
||||
Please see the log.cite file for references relevant to this simulation
|
||||
|
||||
Total wall time: 0:00:01
|
||||
@ -0,0 +1,189 @@
|
||||
LAMMPS (4 Nov 2022)
|
||||
Reading data file ...
|
||||
orthogonal box = (10 -10 -15) to (30 20 10)
|
||||
1 by 1 by 1 MPI processor grid
|
||||
reading atom labelmap ...
|
||||
reading bond labelmap ...
|
||||
reading angle labelmap ...
|
||||
reading dihedral labelmap ...
|
||||
reading improper labelmap ...
|
||||
reading atoms ...
|
||||
118 atoms
|
||||
scanning bonds ...
|
||||
4 = max bonds/atom
|
||||
scanning angles ...
|
||||
6 = max angles/atom
|
||||
scanning dihedrals ...
|
||||
18 = max dihedrals/atom
|
||||
scanning impropers ...
|
||||
4 = max impropers/atom
|
||||
reading bonds ...
|
||||
123 bonds
|
||||
reading angles ...
|
||||
221 angles
|
||||
reading dihedrals ...
|
||||
302 dihedrals
|
||||
reading impropers ...
|
||||
115 impropers
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
4 = max # of 1-2 neighbors
|
||||
10 = max # of 1-3 neighbors
|
||||
19 = max # of 1-4 neighbors
|
||||
22 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.022 seconds
|
||||
Read molecule template mol1:
|
||||
1 molecules
|
||||
0 fragments
|
||||
31 atoms with max type 10
|
||||
30 bonds with max type 15
|
||||
53 angles with max type 29
|
||||
66 dihedrals with max type 39
|
||||
3 impropers with max type 5
|
||||
Read molecule template mol2:
|
||||
1 molecules
|
||||
0 fragments
|
||||
31 atoms with max type 10
|
||||
30 bonds with max type 17
|
||||
55 angles with max type 36
|
||||
75 dihedrals with max type 51
|
||||
2 impropers with max type 5
|
||||
Read molecule template mol3:
|
||||
1 molecules
|
||||
0 fragments
|
||||
31 atoms with max type 11
|
||||
30 bonds with max type 18
|
||||
53 angles with max type 37
|
||||
72 dihedrals with max type 53
|
||||
3 impropers with max type 5
|
||||
Read molecule template mol4:
|
||||
1 molecules
|
||||
0 fragments
|
||||
42 atoms with max type 11
|
||||
41 bonds with max type 18
|
||||
73 angles with max type 41
|
||||
96 dihedrals with max type 54
|
||||
3 impropers with max type 5
|
||||
Read molecule template mol5:
|
||||
1 molecules
|
||||
0 fragments
|
||||
42 atoms with max type 11
|
||||
41 bonds with max type 18
|
||||
75 angles with max type 37
|
||||
108 dihedrals with max type 53
|
||||
2 impropers with max type 5
|
||||
Read molecule template mol6:
|
||||
1 molecules
|
||||
0 fragments
|
||||
42 atoms with max type 11
|
||||
41 bonds with max type 19
|
||||
73 angles with max type 50
|
||||
102 dihedrals with max type 66
|
||||
3 impropers with max type 22
|
||||
dynamic group bond_react_MASTER_group defined
|
||||
dynamic group statted_grp_REACT defined
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012
|
||||
The log file lists these citations in BibTeX format.
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 55 of 55 mixed pair_coeff terms from sixthpower/geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10
|
||||
ghost atom cutoff = 10
|
||||
binsize = 5, bins = 4 6 5
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) pair lj/class2, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
(2) fix bond/react, occasional, copy from (1)
|
||||
attributes: half, newton on
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Setting up Verlet run ...
|
||||
Unit style : real
|
||||
Current step : 0
|
||||
Time step : 1
|
||||
Per MPI rank memory allocation (min/avg/max) = 16.64 | 16.64 | 16.64 Mbytes
|
||||
Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4]
|
||||
0 300 0 0 0 0
|
||||
50 378.29345 1 0 0 0
|
||||
100 471.04152 1 1 0 0
|
||||
150 583.79755 1 1 1 0
|
||||
200 526.00812 1 1 1 1
|
||||
250 429.56812 1 1 1 1
|
||||
300 512.54655 1 1 1 1
|
||||
350 461.18357 1 1 1 1
|
||||
400 379.38965 1 1 1 1
|
||||
450 424.89528 1 1 1 1
|
||||
500 324.72257 1 1 1 1
|
||||
550 302.91042 1 1 1 1
|
||||
600 253.80911 1 1 1 1
|
||||
650 252.90262 1 1 1 1
|
||||
700 270.62628 1 1 1 1
|
||||
750 311.64391 1 1 1 1
|
||||
800 318.9413 1 1 1 1
|
||||
850 354.20196 1 1 1 1
|
||||
900 302.19641 1 1 1 1
|
||||
950 316.97905 1 1 1 1
|
||||
1000 303.08194 1 1 1 1
|
||||
1050 317.51619 1 1 1 1
|
||||
1100 287.57204 1 1 1 1
|
||||
1150 226.72101 1 1 1 1
|
||||
1200 283.97519 1 1 1 1
|
||||
1250 287.0607 1 1 1 1
|
||||
1300 327.65278 1 1 1 1
|
||||
1350 316.06809 1 1 1 1
|
||||
1400 337.69947 1 1 1 1
|
||||
1450 326.12278 1 1 1 1
|
||||
1500 300.89265 1 1 1 1
|
||||
1550 325.2415 1 1 1 1
|
||||
1600 294.1844 1 1 1 1
|
||||
1650 293.98596 1 1 1 1
|
||||
1700 317.35477 1 1 1 1
|
||||
1750 296.97768 1 1 1 1
|
||||
1800 274.97297 1 1 1 1
|
||||
1850 335.36697 1 1 1 1
|
||||
1900 315.3756 1 1 1 1
|
||||
1950 260.65335 1 1 1 1
|
||||
2000 354.03612 1 1 1 1
|
||||
Loop time of 0.909774 on 1 procs for 2000 steps with 118 atoms
|
||||
|
||||
Performance: 189.937 ns/day, 0.126 hours/ns, 2198.347 timesteps/s, 259.405 katom-step/s
|
||||
100.0% CPU use with 1 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.10261 | 0.10261 | 0.10261 | 0.0 | 11.28
|
||||
Bond | 0.63695 | 0.63695 | 0.63695 | 0.0 | 70.01
|
||||
Neigh | 0.013916 | 0.013916 | 0.013916 | 0.0 | 1.53
|
||||
Comm | 0.0057214 | 0.0057214 | 0.0057214 | 0.0 | 0.63
|
||||
Output | 0.0005856 | 0.0005856 | 0.0005856 | 0.0 | 0.06
|
||||
Modify | 0.14641 | 0.14641 | 0.14641 | 0.0 | 16.09
|
||||
Other | | 0.003576 | | | 0.39
|
||||
|
||||
Nlocal: 118 ave 118 max 118 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Nghost: 372 ave 372 max 372 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
Neighs: 3487 ave 3487 max 3487 min
|
||||
Histogram: 1 0 0 0 0 0 0 0 0 0
|
||||
|
||||
Total # of neighbors = 3487
|
||||
Ave neighs/atom = 29.550847
|
||||
Ave special neighs/atom = 10.576271
|
||||
Neighbor list builds = 68
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:01
|
||||
@ -0,0 +1,190 @@
|
||||
LAMMPS (4 Nov 2022)
|
||||
WARNING: Using I/O redirection is unreliable with parallel runs. Better use -in switch to read input file. (../lammps.cpp:529)
|
||||
Reading data file ...
|
||||
orthogonal box = (10 -10 -15) to (30 20 10)
|
||||
1 by 2 by 2 MPI processor grid
|
||||
reading atom labelmap ...
|
||||
reading bond labelmap ...
|
||||
reading angle labelmap ...
|
||||
reading dihedral labelmap ...
|
||||
reading improper labelmap ...
|
||||
reading atoms ...
|
||||
118 atoms
|
||||
scanning bonds ...
|
||||
4 = max bonds/atom
|
||||
scanning angles ...
|
||||
6 = max angles/atom
|
||||
scanning dihedrals ...
|
||||
18 = max dihedrals/atom
|
||||
scanning impropers ...
|
||||
4 = max impropers/atom
|
||||
reading bonds ...
|
||||
123 bonds
|
||||
reading angles ...
|
||||
221 angles
|
||||
reading dihedrals ...
|
||||
302 dihedrals
|
||||
reading impropers ...
|
||||
115 impropers
|
||||
Finding 1-2 1-3 1-4 neighbors ...
|
||||
special bond factors lj: 0 0 0
|
||||
special bond factors coul: 0 0 0
|
||||
4 = max # of 1-2 neighbors
|
||||
10 = max # of 1-3 neighbors
|
||||
19 = max # of 1-4 neighbors
|
||||
22 = max # of special neighbors
|
||||
special bonds CPU = 0.000 seconds
|
||||
read_data CPU = 0.009 seconds
|
||||
Read molecule template mol1:
|
||||
1 molecules
|
||||
0 fragments
|
||||
31 atoms with max type 10
|
||||
30 bonds with max type 15
|
||||
53 angles with max type 29
|
||||
66 dihedrals with max type 39
|
||||
3 impropers with max type 5
|
||||
Read molecule template mol2:
|
||||
1 molecules
|
||||
0 fragments
|
||||
31 atoms with max type 10
|
||||
30 bonds with max type 17
|
||||
55 angles with max type 36
|
||||
75 dihedrals with max type 51
|
||||
2 impropers with max type 5
|
||||
Read molecule template mol3:
|
||||
1 molecules
|
||||
0 fragments
|
||||
31 atoms with max type 11
|
||||
30 bonds with max type 18
|
||||
53 angles with max type 37
|
||||
72 dihedrals with max type 53
|
||||
3 impropers with max type 5
|
||||
Read molecule template mol4:
|
||||
1 molecules
|
||||
0 fragments
|
||||
42 atoms with max type 11
|
||||
41 bonds with max type 18
|
||||
73 angles with max type 41
|
||||
96 dihedrals with max type 54
|
||||
3 impropers with max type 5
|
||||
Read molecule template mol5:
|
||||
1 molecules
|
||||
0 fragments
|
||||
42 atoms with max type 11
|
||||
41 bonds with max type 18
|
||||
75 angles with max type 37
|
||||
108 dihedrals with max type 53
|
||||
2 impropers with max type 5
|
||||
Read molecule template mol6:
|
||||
1 molecules
|
||||
0 fragments
|
||||
42 atoms with max type 11
|
||||
41 bonds with max type 19
|
||||
73 angles with max type 50
|
||||
102 dihedrals with max type 66
|
||||
3 impropers with max type 22
|
||||
dynamic group bond_react_MASTER_group defined
|
||||
dynamic group statted_grp_REACT defined
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Your simulation uses code contributions which should be cited:
|
||||
- fix bond/react: reacter.org doi:10.1016/j.polymer.2017.09.038, doi:10.1021/acs.macromol.0c02012
|
||||
The log file lists these citations in BibTeX format.
|
||||
|
||||
CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE
|
||||
|
||||
Generated 55 of 55 mixed pair_coeff terms from sixthpower/geometric mixing rule
|
||||
Neighbor list info ...
|
||||
update: every = 1 steps, delay = 0 steps, check = yes
|
||||
max neighbors/atom: 2000, page size: 100000
|
||||
master list distance cutoff = 10
|
||||
ghost atom cutoff = 10
|
||||
binsize = 5, bins = 4 6 5
|
||||
2 neighbor lists, perpetual/occasional/extra = 1 1 0
|
||||
(1) pair lj/class2, perpetual
|
||||
attributes: half, newton on
|
||||
pair build: half/bin/newton
|
||||
stencil: half/bin/3d
|
||||
bin: standard
|
||||
(2) fix bond/react, occasional, copy from (1)
|
||||
attributes: half, newton on
|
||||
pair build: copy
|
||||
stencil: none
|
||||
bin: none
|
||||
Setting up Verlet run ...
|
||||
Unit style : real
|
||||
Current step : 0
|
||||
Time step : 1
|
||||
Per MPI rank memory allocation (min/avg/max) = 16.63 | 16.63 | 16.64 Mbytes
|
||||
Step Temp f_rxns[1] f_rxns[2] f_rxns[3] f_rxns[4]
|
||||
0 300 0 0 0 0
|
||||
50 378.29345 1 0 0 0
|
||||
100 471.04152 1 1 0 0
|
||||
150 583.79755 1 1 1 0
|
||||
200 526.00812 1 1 1 1
|
||||
250 429.56812 1 1 1 1
|
||||
300 512.54655 1 1 1 1
|
||||
350 461.18357 1 1 1 1
|
||||
400 379.38965 1 1 1 1
|
||||
450 424.89528 1 1 1 1
|
||||
500 324.72257 1 1 1 1
|
||||
550 302.91042 1 1 1 1
|
||||
600 253.80911 1 1 1 1
|
||||
650 252.90262 1 1 1 1
|
||||
700 270.62628 1 1 1 1
|
||||
750 311.64391 1 1 1 1
|
||||
800 318.9413 1 1 1 1
|
||||
850 354.20196 1 1 1 1
|
||||
900 302.19641 1 1 1 1
|
||||
950 316.97905 1 1 1 1
|
||||
1000 303.08194 1 1 1 1
|
||||
1050 317.51619 1 1 1 1
|
||||
1100 287.57204 1 1 1 1
|
||||
1150 226.72101 1 1 1 1
|
||||
1200 283.97519 1 1 1 1
|
||||
1250 287.0607 1 1 1 1
|
||||
1300 327.65278 1 1 1 1
|
||||
1350 316.06809 1 1 1 1
|
||||
1400 337.69947 1 1 1 1
|
||||
1450 326.12278 1 1 1 1
|
||||
1500 300.89265 1 1 1 1
|
||||
1550 325.2415 1 1 1 1
|
||||
1600 294.1844 1 1 1 1
|
||||
1650 293.98596 1 1 1 1
|
||||
1700 317.35477 1 1 1 1
|
||||
1750 296.97768 1 1 1 1
|
||||
1800 274.97297 1 1 1 1
|
||||
1850 335.36698 1 1 1 1
|
||||
1900 315.3756 1 1 1 1
|
||||
1950 260.65334 1 1 1 1
|
||||
2000 354.03612 1 1 1 1
|
||||
Loop time of 0.473184 on 4 procs for 2000 steps with 118 atoms
|
||||
|
||||
Performance: 365.186 ns/day, 0.066 hours/ns, 4226.686 timesteps/s, 498.749 katom-step/s
|
||||
100.0% CPU use with 4 MPI tasks x no OpenMP threads
|
||||
|
||||
MPI task timing breakdown:
|
||||
Section | min time | avg time | max time |%varavg| %total
|
||||
---------------------------------------------------------------
|
||||
Pair | 0.01651 | 0.024868 | 0.039209 | 5.4 | 5.26
|
||||
Bond | 0.072805 | 0.16458 | 0.21783 | 13.9 | 34.78
|
||||
Neigh | 0.0056701 | 0.0057265 | 0.0057792 | 0.1 | 1.21
|
||||
Comm | 0.028105 | 0.095922 | 0.19546 | 20.3 | 20.27
|
||||
Output | 0.00034311 | 0.00041507 | 0.0006278 | 0.0 | 0.09
|
||||
Modify | 0.17725 | 0.17761 | 0.17826 | 0.1 | 37.54
|
||||
Other | | 0.004064 | | | 0.86
|
||||
|
||||
Nlocal: 29.5 ave 45 max 7 min
|
||||
Histogram: 1 0 0 0 0 0 1 1 0 1
|
||||
Nghost: 315 ave 343 max 287 min
|
||||
Histogram: 1 1 0 0 0 0 0 0 1 1
|
||||
Neighs: 871.75 ave 1772 max 236 min
|
||||
Histogram: 1 0 1 1 0 0 0 0 0 1
|
||||
|
||||
Total # of neighbors = 3487
|
||||
Ave neighs/atom = 29.550847
|
||||
Ave special neighs/atom = 10.576271
|
||||
Neighbor list builds = 68
|
||||
Dangerous builds = 0
|
||||
Total wall time: 0:00:00
|
||||
@ -1,315 +0,0 @@
|
||||
rxn1_stp1_post
|
||||
|
||||
31 atoms
|
||||
30 bonds
|
||||
55 angles
|
||||
75 dihedrals
|
||||
34 impropers
|
||||
|
||||
Types
|
||||
|
||||
1 1
|
||||
2 6
|
||||
3 1
|
||||
4 7
|
||||
5 4
|
||||
6 7
|
||||
7 8
|
||||
8 8
|
||||
9 8
|
||||
10 8
|
||||
11 8
|
||||
12 9
|
||||
13 1
|
||||
14 1
|
||||
15 9
|
||||
16 9
|
||||
17 1
|
||||
18 1
|
||||
19 10
|
||||
20 8
|
||||
21 8
|
||||
22 8
|
||||
23 8
|
||||
24 10
|
||||
25 10
|
||||
26 10
|
||||
27 10
|
||||
28 8
|
||||
29 8
|
||||
30 8
|
||||
31 8
|
||||
|
||||
Charges
|
||||
|
||||
1 0.000000
|
||||
2 0.000000
|
||||
3 0.000000
|
||||
4 0.100000
|
||||
5 0.000000
|
||||
6 0.000000
|
||||
7 0.000000
|
||||
8 0.000000
|
||||
9 0.000000
|
||||
10 0.000000
|
||||
11 0.000000
|
||||
12 0.000000
|
||||
13 0.000000
|
||||
14 0.000000
|
||||
15 -0.025000
|
||||
16 -0.025000
|
||||
17 0.000000
|
||||
18 0.000000
|
||||
19 0.000000
|
||||
20 0.000000
|
||||
21 0.000000
|
||||
22 0.000000
|
||||
23 0.000000
|
||||
24 0.000000
|
||||
25 0.000000
|
||||
26 0.000000
|
||||
27 0.000000
|
||||
28 0.000000
|
||||
29 0.000000
|
||||
30 0.000000
|
||||
31 0.000000
|
||||
|
||||
Coords
|
||||
|
||||
1 22.582573 10.988183 -5.014054
|
||||
2 23.904713 10.750493 -4.202215
|
||||
3 23.989172 9.487042 -3.323374
|
||||
4 24.067001 11.723383 -4.037435
|
||||
5 24.627851 7.325302 -3.319944
|
||||
6 24.554632 8.418972 -4.080365
|
||||
7 22.667763 11.445703 -5.999605
|
||||
8 21.787441 10.247643 -4.916974
|
||||
9 24.964962 10.712683 -4.449374
|
||||
10 24.616703 9.689913 -2.456034
|
||||
11 22.989313 9.208153 -2.991455
|
||||
12 18.808882 13.758042 -3.958724
|
||||
13 19.293213 12.549683 -3.196594
|
||||
14 20.810543 12.417832 -3.417504
|
||||
15 21.090193 12.251203 -4.891234
|
||||
16 17.657042 16.437199 -3.985224
|
||||
17 19.126713 16.210239 -4.245154
|
||||
18 19.589151 14.957593 -3.479565
|
||||
19 19.000433 13.609432 -5.041715
|
||||
20 18.761223 11.614392 -3.573184
|
||||
21 19.082903 12.688992 -2.085145
|
||||
22 21.202852 11.511562 -2.848624
|
||||
23 21.328482 13.360252 -3.038924
|
||||
24 19.949852 12.199403 -5.680355
|
||||
25 21.477343 13.247442 -5.445915
|
||||
26 17.080341 15.555528 -4.334374
|
||||
27 17.319832 17.341927 -4.532204
|
||||
28 19.720472 17.115158 -3.887564
|
||||
29 19.298622 16.058659 -5.361685
|
||||
30 19.410772 15.105113 -2.363724
|
||||
31 20.700163 14.782252 -3.666344
|
||||
|
||||
Bonds
|
||||
|
||||
1 1 1 8
|
||||
2 16 1 2
|
||||
3 1 1 7
|
||||
4 13 1 15
|
||||
5 16 3 2
|
||||
6 12 2 9
|
||||
7 17 2 4
|
||||
8 3 3 6
|
||||
9 1 3 10
|
||||
10 1 3 11
|
||||
11 8 6 5
|
||||
12 13 13 12
|
||||
13 13 18 12
|
||||
14 14 12 19
|
||||
15 15 13 14
|
||||
16 1 13 20
|
||||
17 1 13 21
|
||||
18 13 14 15
|
||||
19 1 14 22
|
||||
20 1 14 23
|
||||
21 14 15 24
|
||||
22 14 15 25
|
||||
23 13 17 16
|
||||
24 14 16 26
|
||||
25 14 16 27
|
||||
26 15 17 18
|
||||
27 1 17 28
|
||||
28 1 17 29
|
||||
29 1 18 30
|
||||
30 1 18 31
|
||||
|
||||
Angles
|
||||
|
||||
1 30 2 1 8
|
||||
2 2 8 1 7
|
||||
3 26 8 1 15
|
||||
4 30 2 1 7
|
||||
5 31 2 1 15
|
||||
6 26 7 1 15
|
||||
7 32 1 2 3
|
||||
8 33 1 2 9
|
||||
9 34 1 2 4
|
||||
10 33 3 2 9
|
||||
11 34 3 2 4
|
||||
12 35 4 2 9
|
||||
13 36 2 3 6
|
||||
14 30 2 3 10
|
||||
15 30 2 3 11
|
||||
16 3 6 3 10
|
||||
17 3 6 3 11
|
||||
18 2 10 3 11
|
||||
19 22 3 6 5
|
||||
20 23 13 12 18
|
||||
21 24 13 12 19
|
||||
22 24 18 12 19
|
||||
23 25 14 13 12
|
||||
24 26 20 13 12
|
||||
25 26 21 13 12
|
||||
26 27 14 13 20
|
||||
27 27 14 13 21
|
||||
28 2 20 13 21
|
||||
29 25 13 14 15
|
||||
30 27 13 14 22
|
||||
31 27 13 14 23
|
||||
32 26 22 14 15
|
||||
33 26 23 14 15
|
||||
34 2 22 14 23
|
||||
35 23 1 15 14
|
||||
36 24 1 15 24
|
||||
37 24 1 15 25
|
||||
38 24 14 15 24
|
||||
39 24 14 15 25
|
||||
40 28 24 15 25
|
||||
41 24 17 16 26
|
||||
42 24 17 16 27
|
||||
43 28 26 16 27
|
||||
44 25 18 17 16
|
||||
45 26 28 17 16
|
||||
46 26 29 17 16
|
||||
47 27 18 17 28
|
||||
48 27 18 17 29
|
||||
49 2 28 17 29
|
||||
50 25 17 18 12
|
||||
51 26 30 18 12
|
||||
52 26 31 18 12
|
||||
53 27 17 18 30
|
||||
54 27 17 18 31
|
||||
55 2 30 18 31
|
||||
|
||||
Dihedrals
|
||||
|
||||
1 40 8 1 2 3
|
||||
2 41 8 1 2 9
|
||||
3 42 8 1 2 4
|
||||
4 40 7 1 2 3
|
||||
5 41 7 1 2 9
|
||||
6 42 7 1 2 4
|
||||
7 43 15 1 2 3
|
||||
8 44 15 1 2 9
|
||||
9 45 15 1 2 4
|
||||
10 28 8 1 15 14
|
||||
11 30 8 1 15 24
|
||||
12 30 8 1 15 25
|
||||
13 46 2 1 15 14
|
||||
14 47 2 1 15 24
|
||||
15 47 2 1 15 25
|
||||
16 28 7 1 15 14
|
||||
17 30 7 1 15 24
|
||||
18 30 7 1 15 25
|
||||
19 48 6 3 2 1
|
||||
20 40 10 3 2 1
|
||||
21 40 11 3 2 1
|
||||
22 49 6 3 2 9
|
||||
23 41 10 3 2 9
|
||||
24 41 11 3 2 9
|
||||
25 50 6 3 2 4
|
||||
26 42 10 3 2 4
|
||||
27 42 11 3 2 4
|
||||
28 51 2 3 6 5
|
||||
29 7 10 3 6 5
|
||||
30 7 11 3 6 5
|
||||
31 27 14 13 12 18
|
||||
32 28 20 13 12 18
|
||||
33 28 21 13 12 18
|
||||
34 29 14 13 12 19
|
||||
35 30 20 13 12 19
|
||||
36 30 21 13 12 19
|
||||
37 27 17 18 12 13
|
||||
38 28 30 18 12 13
|
||||
39 28 31 18 12 13
|
||||
40 29 17 18 12 19
|
||||
41 30 30 18 12 19
|
||||
42 30 31 18 12 19
|
||||
43 31 12 13 14 15
|
||||
44 32 22 14 13 12
|
||||
45 32 23 14 13 12
|
||||
46 32 20 13 14 15
|
||||
47 33 20 13 14 22
|
||||
48 33 20 13 14 23
|
||||
49 32 21 13 14 15
|
||||
50 33 21 13 14 22
|
||||
51 33 21 13 14 23
|
||||
52 27 13 14 15 1
|
||||
53 29 13 14 15 24
|
||||
54 29 13 14 15 25
|
||||
55 28 22 14 15 1
|
||||
56 30 22 14 15 24
|
||||
57 30 22 14 15 25
|
||||
58 28 23 14 15 1
|
||||
59 30 23 14 15 24
|
||||
60 30 23 14 15 25
|
||||
61 29 18 17 16 26
|
||||
62 30 28 17 16 26
|
||||
63 30 29 17 16 26
|
||||
64 29 18 17 16 27
|
||||
65 30 28 17 16 27
|
||||
66 30 29 17 16 27
|
||||
67 31 16 17 18 12
|
||||
68 32 30 18 17 16
|
||||
69 32 31 18 17 16
|
||||
70 32 28 17 18 12
|
||||
71 33 28 17 18 30
|
||||
72 33 28 17 18 31
|
||||
73 32 29 17 18 12
|
||||
74 33 29 17 18 30
|
||||
75 33 29 17 18 31
|
||||
|
||||
Impropers
|
||||
|
||||
1 4 13 12 18 19
|
||||
2 5 17 16 26 27
|
||||
3 1 2 1 8 7
|
||||
4 1 2 1 8 15
|
||||
5 1 8 1 7 15
|
||||
6 1 2 1 7 15
|
||||
7 1 1 2 3 9
|
||||
8 1 1 2 3 4
|
||||
9 1 1 2 4 9
|
||||
10 1 3 2 4 9
|
||||
11 1 2 3 6 10
|
||||
12 1 2 3 6 11
|
||||
13 1 2 3 10 11
|
||||
14 1 6 3 10 11
|
||||
15 1 14 13 20 12
|
||||
16 1 14 13 21 12
|
||||
17 1 20 13 21 12
|
||||
18 1 14 13 20 21
|
||||
19 1 13 14 22 15
|
||||
20 1 13 14 23 15
|
||||
21 1 13 14 22 23
|
||||
22 1 22 14 23 15
|
||||
23 1 1 15 14 24
|
||||
24 1 1 15 14 25
|
||||
25 1 1 15 24 25
|
||||
26 1 14 15 24 25
|
||||
27 1 18 17 28 16
|
||||
28 1 18 17 29 16
|
||||
29 1 28 17 29 16
|
||||
30 1 18 17 28 29
|
||||
31 1 17 18 30 12
|
||||
32 1 17 18 31 12
|
||||
33 1 30 18 31 12
|
||||
34 1 17 18 30 31
|
||||
@ -0,0 +1,317 @@
|
||||
rxn1_stp1_post
|
||||
|
||||
31 atoms
|
||||
30 bonds
|
||||
55 angles
|
||||
75 dihedrals
|
||||
2 impropers
|
||||
|
||||
Coords
|
||||
|
||||
1 22.582572937 10.988183022 -5.014054298
|
||||
2 23.904712677 10.750493050 -4.202214718
|
||||
3 23.989171982 9.487042427 -3.323374271
|
||||
4 24.067001343 11.723382950 -4.037434578
|
||||
5 24.627851486 7.325302124 -3.319944382
|
||||
6 24.554632187 8.418972015 -4.080364704
|
||||
7 22.667762756 11.445702553 -5.999605179
|
||||
8 21.787441254 10.247642517 -4.916974068
|
||||
9 24.964962006 10.712682724 -4.449374199
|
||||
10 24.616703033 9.689912796 -2.456034422
|
||||
11 22.989313126 9.208152771 -2.991454601
|
||||
12 18.808881760 13.758042336 -3.958724499
|
||||
13 19.293212891 12.549682617 -3.196594477
|
||||
14 20.810543060 12.417832375 -3.417504311
|
||||
15 21.090192795 12.251202583 -4.891234398
|
||||
16 17.657041550 16.437198639 -3.985224247
|
||||
17 19.126712799 16.210239410 -4.245154381
|
||||
18 19.589151382 14.957592964 -3.479564667
|
||||
19 19.000432968 13.609432220 -5.041714668
|
||||
20 18.761222839 11.614392281 -3.573184490
|
||||
21 19.082902908 12.688992500 -2.085144520
|
||||
22 21.202852249 11.511562347 -2.848624468
|
||||
23 21.328481674 13.360252380 -3.038924456
|
||||
24 19.949851990 12.199402809 -5.680355072
|
||||
25 21.477342606 13.247442245 -5.445915222
|
||||
26 17.080341339 15.555527687 -4.334374428
|
||||
27 17.319831848 17.341926575 -4.532204151
|
||||
28 19.720472336 17.115158081 -3.887564182
|
||||
29 19.298622131 16.058658600 -5.361684799
|
||||
30 19.410772324 15.105113029 -2.363724470
|
||||
31 20.700162888 14.782252312 -3.666344166
|
||||
|
||||
Types
|
||||
|
||||
1 c2
|
||||
2 c3
|
||||
3 c2
|
||||
4 oc
|
||||
5 cp
|
||||
6 oc
|
||||
7 hc
|
||||
8 hc
|
||||
9 hc
|
||||
10 hc
|
||||
11 hc
|
||||
12 na
|
||||
13 c2
|
||||
14 c2
|
||||
15 na
|
||||
16 na
|
||||
17 c2
|
||||
18 c2
|
||||
19 hn
|
||||
20 hc
|
||||
21 hc
|
||||
22 hc
|
||||
23 hc
|
||||
24 hn
|
||||
25 hn
|
||||
26 hn
|
||||
27 hn
|
||||
28 hc
|
||||
29 hc
|
||||
30 hc
|
||||
31 hc
|
||||
|
||||
Charges
|
||||
|
||||
1 0.000000
|
||||
2 0.000000
|
||||
3 0.000000
|
||||
4 0.100000
|
||||
5 0.000000
|
||||
6 0.000000
|
||||
7 0.000000
|
||||
8 0.000000
|
||||
9 0.000000
|
||||
10 0.000000
|
||||
11 0.000000
|
||||
12 0.000000
|
||||
13 0.000000
|
||||
14 0.000000
|
||||
15 -0.025000
|
||||
16 -0.025000
|
||||
17 0.000000
|
||||
18 0.000000
|
||||
19 0.000000
|
||||
20 0.000000
|
||||
21 0.000000
|
||||
22 0.000000
|
||||
23 0.000000
|
||||
24 0.000000
|
||||
25 0.000000
|
||||
26 0.000000
|
||||
27 0.000000
|
||||
28 0.000000
|
||||
29 0.000000
|
||||
30 0.000000
|
||||
31 0.000000
|
||||
|
||||
Molecules
|
||||
|
||||
1 1
|
||||
2 1
|
||||
3 1
|
||||
4 1
|
||||
5 1
|
||||
6 1
|
||||
7 1
|
||||
8 1
|
||||
9 1
|
||||
10 1
|
||||
11 1
|
||||
12 1
|
||||
13 1
|
||||
14 1
|
||||
15 1
|
||||
16 1
|
||||
17 1
|
||||
18 1
|
||||
19 1
|
||||
20 1
|
||||
21 1
|
||||
22 1
|
||||
23 1
|
||||
24 1
|
||||
25 1
|
||||
26 1
|
||||
27 1
|
||||
28 1
|
||||
29 1
|
||||
30 1
|
||||
31 1
|
||||
|
||||
Bonds
|
||||
|
||||
1 c2-hc 1 8
|
||||
2 c2-c3 1 2
|
||||
3 c2-hc 1 7
|
||||
4 c2-na 1 15
|
||||
5 c2-c3 3 2
|
||||
6 c3-hc 2 9
|
||||
7 c3-oc 2 4
|
||||
8 c2-oc 3 6
|
||||
9 c2-hc 3 10
|
||||
10 c2-hc 3 11
|
||||
11 cp-oc 6 5
|
||||
12 c2-na 13 12
|
||||
13 c2-na 18 12
|
||||
14 na-hn 12 19
|
||||
15 c2-c2 13 14
|
||||
16 c2-hc 13 20
|
||||
17 c2-hc 13 21
|
||||
18 c2-na 14 15
|
||||
19 c2-hc 14 22
|
||||
20 c2-hc 14 23
|
||||
21 na-hn 15 24
|
||||
22 na-hn 15 25
|
||||
23 c2-na 17 16
|
||||
24 na-hn 16 26
|
||||
25 na-hn 16 27
|
||||
26 c2-c2 17 18
|
||||
27 c2-hc 17 28
|
||||
28 c2-hc 17 29
|
||||
29 c2-hc 18 30
|
||||
30 c2-hc 18 31
|
||||
|
||||
Angles
|
||||
|
||||
1 c3-c2-hc 2 1 8
|
||||
2 hc-c2-hc 8 1 7
|
||||
3 hc-c2-na 8 1 15
|
||||
4 c3-c2-hc 2 1 7
|
||||
5 c3-c2-na 2 1 15
|
||||
6 hc-c2-na 7 1 15
|
||||
7 c2-c3-c2 1 2 3
|
||||
8 c2-c3-hc 1 2 9
|
||||
9 c2-c3-oc 1 2 4
|
||||
10 c2-c3-hc 3 2 9
|
||||
11 c2-c3-oc 3 2 4
|
||||
12 oc-c3-hc 4 2 9
|
||||
13 c3-c2-oc 2 3 6
|
||||
14 c3-c2-hc 2 3 10
|
||||
15 c3-c2-hc 2 3 11
|
||||
16 oc-c2-hc 6 3 10
|
||||
17 oc-c2-hc 6 3 11
|
||||
18 hc-c2-hc 10 3 11
|
||||
19 c2-oc-cp 3 6 5
|
||||
20 c2-na-c2 13 12 18
|
||||
21 c2-na-hn 13 12 19
|
||||
22 c2-na-hn 18 12 19
|
||||
23 c2-c2-na 14 13 12
|
||||
24 hc-c2-na 20 13 12
|
||||
25 hc-c2-na 21 13 12
|
||||
26 c2-c2-hc 14 13 20
|
||||
27 c2-c2-hc 14 13 21
|
||||
28 hc-c2-hc 20 13 21
|
||||
29 c2-c2-na 13 14 15
|
||||
30 c2-c2-hc 13 14 22
|
||||
31 c2-c2-hc 13 14 23
|
||||
32 hc-c2-na 22 14 15
|
||||
33 hc-c2-na 23 14 15
|
||||
34 hc-c2-hc 22 14 23
|
||||
35 c2-na-c2 1 15 14
|
||||
36 c2-na-hn 1 15 24
|
||||
37 c2-na-hn 1 15 25
|
||||
38 c2-na-hn 14 15 24
|
||||
39 c2-na-hn 14 15 25
|
||||
40 hn-na-hn 24 15 25
|
||||
41 c2-na-hn 17 16 26
|
||||
42 c2-na-hn 17 16 27
|
||||
43 hn-na-hn 26 16 27
|
||||
44 c2-c2-na 18 17 16
|
||||
45 hc-c2-na 28 17 16
|
||||
46 hc-c2-na 29 17 16
|
||||
47 c2-c2-hc 18 17 28
|
||||
48 c2-c2-hc 18 17 29
|
||||
49 hc-c2-hc 28 17 29
|
||||
50 c2-c2-na 17 18 12
|
||||
51 hc-c2-na 30 18 12
|
||||
52 hc-c2-na 31 18 12
|
||||
53 c2-c2-hc 17 18 30
|
||||
54 c2-c2-hc 17 18 31
|
||||
55 hc-c2-hc 30 18 31
|
||||
|
||||
Dihedrals
|
||||
|
||||
1 hc-c2-c3-c2 8 1 2 3
|
||||
2 hc-c2-c3-hc 8 1 2 9
|
||||
3 hc-c2-c3-oc 8 1 2 4
|
||||
4 hc-c2-c3-c2 7 1 2 3
|
||||
5 hc-c2-c3-hc 7 1 2 9
|
||||
6 hc-c2-c3-oc 7 1 2 4
|
||||
7 na-c2-c3-c2 15 1 2 3
|
||||
8 na-c2-c3-hc 15 1 2 9
|
||||
9 na-c2-c3-oc 15 1 2 4
|
||||
10 hc-c2-na-c2 8 1 15 14
|
||||
11 hc-c2-na-hn 8 1 15 24
|
||||
12 hc-c2-na-hn 8 1 15 25
|
||||
13 c3-c2-na-c2 2 1 15 14
|
||||
14 c3-c2-na-hn 2 1 15 24
|
||||
15 c3-c2-na-hn 2 1 15 25
|
||||
16 hc-c2-na-c2 7 1 15 14
|
||||
17 hc-c2-na-hn 7 1 15 24
|
||||
18 hc-c2-na-hn 7 1 15 25
|
||||
19 oc-c2-c3-c2 6 3 2 1
|
||||
20 hc-c2-c3-c2 10 3 2 1
|
||||
21 hc-c2-c3-c2 11 3 2 1
|
||||
22 oc-c2-c3-hc 6 3 2 9
|
||||
23 hc-c2-c3-hc 10 3 2 9
|
||||
24 hc-c2-c3-hc 11 3 2 9
|
||||
25 oc-c2-c3-oc 6 3 2 4
|
||||
26 hc-c2-c3-oc 10 3 2 4
|
||||
27 hc-c2-c3-oc 11 3 2 4
|
||||
28 c3-c2-oc-cp 2 3 6 5
|
||||
29 hc-c2-oc-cp 10 3 6 5
|
||||
30 hc-c2-oc-cp 11 3 6 5
|
||||
31 c2-c2-na-c2 14 13 12 18
|
||||
32 hc-c2-na-c2 20 13 12 18
|
||||
33 hc-c2-na-c2 21 13 12 18
|
||||
34 c2-c2-na-hn 14 13 12 19
|
||||
35 hc-c2-na-hn 20 13 12 19
|
||||
36 hc-c2-na-hn 21 13 12 19
|
||||
37 c2-c2-na-c2 17 18 12 13
|
||||
38 hc-c2-na-c2 30 18 12 13
|
||||
39 hc-c2-na-c2 31 18 12 13
|
||||
40 c2-c2-na-hn 17 18 12 19
|
||||
41 hc-c2-na-hn 30 18 12 19
|
||||
42 hc-c2-na-hn 31 18 12 19
|
||||
43 na-c2-c2-na 12 13 14 15
|
||||
44 hc-c2-c2-na 22 14 13 12
|
||||
45 hc-c2-c2-na 23 14 13 12
|
||||
46 hc-c2-c2-na 20 13 14 15
|
||||
47 hc-c2-c2-hc 20 13 14 22
|
||||
48 hc-c2-c2-hc 20 13 14 23
|
||||
49 hc-c2-c2-na 21 13 14 15
|
||||
50 hc-c2-c2-hc 21 13 14 22
|
||||
51 hc-c2-c2-hc 21 13 14 23
|
||||
52 c2-c2-na-c2 13 14 15 1
|
||||
53 c2-c2-na-hn 13 14 15 24
|
||||
54 c2-c2-na-hn 13 14 15 25
|
||||
55 hc-c2-na-c2 22 14 15 1
|
||||
56 hc-c2-na-hn 22 14 15 24
|
||||
57 hc-c2-na-hn 22 14 15 25
|
||||
58 hc-c2-na-c2 23 14 15 1
|
||||
59 hc-c2-na-hn 23 14 15 24
|
||||
60 hc-c2-na-hn 23 14 15 25
|
||||
61 c2-c2-na-hn 18 17 16 26
|
||||
62 hc-c2-na-hn 28 17 16 26
|
||||
63 hc-c2-na-hn 29 17 16 26
|
||||
64 c2-c2-na-hn 18 17 16 27
|
||||
65 hc-c2-na-hn 28 17 16 27
|
||||
66 hc-c2-na-hn 29 17 16 27
|
||||
67 na-c2-c2-na 16 17 18 12
|
||||
68 hc-c2-c2-na 30 18 17 16
|
||||
69 hc-c2-c2-na 31 18 17 16
|
||||
70 hc-c2-c2-na 28 17 18 12
|
||||
71 hc-c2-c2-hc 28 17 18 30
|
||||
72 hc-c2-c2-hc 28 17 18 31
|
||||
73 hc-c2-c2-na 29 17 18 12
|
||||
74 hc-c2-c2-hc 29 17 18 30
|
||||
75 hc-c2-c2-hc 29 17 18 31
|
||||
|
||||
Impropers
|
||||
|
||||
1 c2-na-c2-hn 13 12 18 19
|
||||
2 c2-na-hn-hn 17 16 26 27
|
||||
@ -1,301 +0,0 @@
|
||||
rxn1_stp1_pre
|
||||
|
||||
31 atoms
|
||||
30 bonds
|
||||
53 angles
|
||||
66 dihedrals
|
||||
31 impropers
|
||||
|
||||
Types
|
||||
|
||||
1 2
|
||||
2 2
|
||||
3 1
|
||||
4 3
|
||||
5 4
|
||||
6 7
|
||||
7 8
|
||||
8 8
|
||||
9 8
|
||||
10 8
|
||||
11 8
|
||||
12 9
|
||||
13 1
|
||||
14 1
|
||||
15 9
|
||||
16 9
|
||||
17 1
|
||||
18 1
|
||||
19 10
|
||||
20 8
|
||||
21 8
|
||||
22 8
|
||||
23 8
|
||||
24 10
|
||||
25 10
|
||||
26 10
|
||||
27 10
|
||||
28 8
|
||||
29 8
|
||||
30 8
|
||||
31 8
|
||||
|
||||
Charges
|
||||
|
||||
1 0.000000
|
||||
2 0.000000
|
||||
3 0.000000
|
||||
4 0.100000
|
||||
5 0.000000
|
||||
6 0.000000
|
||||
7 0.000000
|
||||
8 0.000000
|
||||
9 0.000000
|
||||
10 0.000000
|
||||
11 0.000000
|
||||
12 0.000000
|
||||
13 0.000000
|
||||
14 0.000000
|
||||
15 -0.025000
|
||||
16 -0.025000
|
||||
17 0.000000
|
||||
18 0.000000
|
||||
19 0.000000
|
||||
20 0.000000
|
||||
21 0.000000
|
||||
22 0.000000
|
||||
23 0.000000
|
||||
24 0.000000
|
||||
25 0.000000
|
||||
26 0.000000
|
||||
27 0.000000
|
||||
28 0.000000
|
||||
29 0.000000
|
||||
30 0.000000
|
||||
31 0.000000
|
||||
|
||||
Coords
|
||||
|
||||
1 19.846882 9.569666 -1.229588
|
||||
2 21.168802 9.331466 -0.418038
|
||||
3 21.253012 8.067936 0.460722
|
||||
4 20.170443 10.460656 0.020692
|
||||
5 21.891691 5.906196 0.464152
|
||||
6 21.818472 6.999866 -0.296268
|
||||
7 19.932211 10.027435 -2.215008
|
||||
8 19.051722 8.829116 -1.132808
|
||||
9 22.229073 9.293536 -0.665088
|
||||
10 21.880442 8.270676 1.328162
|
||||
11 20.253073 7.789126 0.792482
|
||||
12 16.072590 12.338870 -0.174330
|
||||
13 16.557261 11.130320 0.587290
|
||||
14 18.074570 10.998810 0.366080
|
||||
15 18.353970 10.832370 -1.107720
|
||||
16 14.920720 15.017820 -0.200530
|
||||
17 16.390430 14.791100 -0.460440
|
||||
18 16.852980 13.538320 0.304870
|
||||
19 16.263750 12.190560 -1.257430
|
||||
20 16.025360 10.195070 0.210470
|
||||
21 16.347120 11.269210 1.698830
|
||||
22 18.467180 10.092570 0.934800
|
||||
23 18.592390 11.941300 0.744640
|
||||
24 17.843861 9.919930 -1.479780
|
||||
25 19.448191 10.736480 -1.267520
|
||||
26 14.344120 14.136250 -0.550130
|
||||
27 14.583470 15.922760 -0.747140
|
||||
28 16.984060 15.696010 -0.102600
|
||||
29 16.562420 14.639820 -1.577000
|
||||
30 16.674820 13.685670 1.420760
|
||||
31 17.963949 13.362980 0.117850
|
||||
|
||||
Bonds
|
||||
|
||||
1 6 1 8
|
||||
2 4 1 4
|
||||
3 5 1 2
|
||||
4 6 1 7
|
||||
5 4 2 4
|
||||
6 2 2 3
|
||||
7 6 2 9
|
||||
8 3 3 6
|
||||
9 1 3 10
|
||||
10 1 3 11
|
||||
11 8 5 6
|
||||
12 13 13 12
|
||||
13 13 18 12
|
||||
14 14 12 19
|
||||
15 15 13 14
|
||||
16 1 13 20
|
||||
17 1 13 21
|
||||
18 13 14 15
|
||||
19 1 14 22
|
||||
20 1 14 23
|
||||
21 14 15 24
|
||||
22 14 15 25
|
||||
23 13 17 16
|
||||
24 14 16 26
|
||||
25 14 16 27
|
||||
26 15 17 18
|
||||
27 1 17 28
|
||||
28 1 17 29
|
||||
29 1 18 30
|
||||
30 1 18 31
|
||||
|
||||
Angles
|
||||
|
||||
1 9 4 1 8
|
||||
2 10 2 1 8
|
||||
3 11 8 1 7
|
||||
4 8 2 1 4
|
||||
5 9 4 1 7
|
||||
6 10 2 1 7
|
||||
7 8 1 2 4
|
||||
8 29 1 2 3
|
||||
9 10 1 2 9
|
||||
10 5 3 2 4
|
||||
11 9 4 2 9
|
||||
12 7 3 2 9
|
||||
13 4 2 3 6
|
||||
14 1 2 3 10
|
||||
15 1 2 3 11
|
||||
16 3 6 3 10
|
||||
17 3 6 3 11
|
||||
18 2 10 3 11
|
||||
19 12 1 4 2
|
||||
20 22 3 6 5
|
||||
21 23 13 12 18
|
||||
22 24 13 12 19
|
||||
23 24 18 12 19
|
||||
24 25 14 13 12
|
||||
25 26 20 13 12
|
||||
26 26 21 13 12
|
||||
27 27 14 13 20
|
||||
28 27 14 13 21
|
||||
29 2 20 13 21
|
||||
30 25 13 14 15
|
||||
31 27 13 14 22
|
||||
32 27 13 14 23
|
||||
33 26 22 14 15
|
||||
34 26 23 14 15
|
||||
35 2 22 14 23
|
||||
36 24 14 15 24
|
||||
37 24 14 15 25
|
||||
38 28 24 15 25
|
||||
39 24 17 16 26
|
||||
40 24 17 16 27
|
||||
41 28 26 16 27
|
||||
42 25 18 17 16
|
||||
43 26 28 17 16
|
||||
44 26 29 17 16
|
||||
45 27 18 17 28
|
||||
46 27 18 17 29
|
||||
47 2 28 17 29
|
||||
48 25 17 18 12
|
||||
49 26 30 18 12
|
||||
50 26 31 18 12
|
||||
51 27 17 18 30
|
||||
52 27 17 18 31
|
||||
53 2 30 18 31
|
||||
|
||||
Dihedrals
|
||||
|
||||
1 10 8 1 4 2
|
||||
2 10 7 1 4 2
|
||||
3 13 4 2 1 8
|
||||
4 12 3 2 1 8
|
||||
5 14 8 1 2 9
|
||||
6 11 3 2 1 4
|
||||
7 13 4 1 2 9
|
||||
8 13 4 2 1 7
|
||||
9 12 3 2 1 7
|
||||
10 14 7 1 2 9
|
||||
11 9 3 2 4 1
|
||||
12 10 9 2 4 1
|
||||
13 34 1 2 3 6
|
||||
14 35 1 2 3 10
|
||||
15 35 1 2 3 11
|
||||
16 36 4 2 3 6
|
||||
17 37 4 2 3 10
|
||||
18 37 4 2 3 11
|
||||
19 38 9 2 3 6
|
||||
20 39 9 2 3 10
|
||||
21 39 9 2 3 11
|
||||
22 8 2 3 6 5
|
||||
23 7 10 3 6 5
|
||||
24 7 11 3 6 5
|
||||
25 27 14 13 12 18
|
||||
26 28 20 13 12 18
|
||||
27 28 21 13 12 18
|
||||
28 29 14 13 12 19
|
||||
29 30 20 13 12 19
|
||||
30 30 21 13 12 19
|
||||
31 27 17 18 12 13
|
||||
32 28 30 18 12 13
|
||||
33 28 31 18 12 13
|
||||
34 29 17 18 12 19
|
||||
35 30 30 18 12 19
|
||||
36 30 31 18 12 19
|
||||
37 31 12 13 14 15
|
||||
38 32 22 14 13 12
|
||||
39 32 23 14 13 12
|
||||
40 32 20 13 14 15
|
||||
41 33 20 13 14 22
|
||||
42 33 20 13 14 23
|
||||
43 32 21 13 14 15
|
||||
44 33 21 13 14 22
|
||||
45 33 21 13 14 23
|
||||
46 29 13 14 15 24
|
||||
47 29 13 14 15 25
|
||||
48 30 22 14 15 24
|
||||
49 30 22 14 15 25
|
||||
50 30 23 14 15 24
|
||||
51 30 23 14 15 25
|
||||
52 29 18 17 16 26
|
||||
53 30 28 17 16 26
|
||||
54 30 29 17 16 26
|
||||
55 29 18 17 16 27
|
||||
56 30 28 17 16 27
|
||||
57 30 29 17 16 27
|
||||
58 31 16 17 18 12
|
||||
59 32 30 18 17 16
|
||||
60 32 31 18 17 16
|
||||
61 32 28 17 18 12
|
||||
62 33 28 17 18 30
|
||||
63 33 28 17 18 31
|
||||
64 32 29 17 18 12
|
||||
65 33 29 17 18 30
|
||||
66 33 29 17 18 31
|
||||
|
||||
Impropers
|
||||
|
||||
1 4 13 12 18 19
|
||||
2 5 14 15 24 25
|
||||
3 5 17 16 26 27
|
||||
4 1 2 1 4 8
|
||||
5 1 4 1 8 7
|
||||
6 1 2 1 8 7
|
||||
7 1 2 1 4 7
|
||||
8 1 1 2 3 4
|
||||
9 1 1 2 4 9
|
||||
10 1 1 2 3 9
|
||||
11 1 3 2 4 9
|
||||
12 1 2 3 6 10
|
||||
13 1 2 3 6 11
|
||||
14 1 2 3 10 11
|
||||
15 1 6 3 10 11
|
||||
16 1 14 13 20 12
|
||||
17 1 14 13 21 12
|
||||
18 1 20 13 21 12
|
||||
19 1 14 13 20 21
|
||||
20 1 13 14 22 15
|
||||
21 1 13 14 23 15
|
||||
22 1 13 14 22 23
|
||||
23 1 22 14 23 15
|
||||
24 1 18 17 28 16
|
||||
25 1 18 17 29 16
|
||||
26 1 28 17 29 16
|
||||
27 1 18 17 28 29
|
||||
28 1 17 18 30 12
|
||||
29 1 17 18 31 12
|
||||
30 1 30 18 31 12
|
||||
31 1 17 18 30 31
|
||||
@ -0,0 +1,307 @@
|
||||
rxn1_stp1_pre
|
||||
|
||||
31 atoms
|
||||
30 bonds
|
||||
53 angles
|
||||
66 dihedrals
|
||||
3 impropers
|
||||
|
||||
Coords
|
||||
|
||||
1 19.846881866 9.569665909 -1.229588389
|
||||
2 21.168802261 9.331465721 -0.418038189
|
||||
3 21.253011703 8.067935944 0.460721821
|
||||
4 20.170442581 10.460656166 0.020691812
|
||||
5 21.891691208 5.906195641 0.464151829
|
||||
6 21.818471909 6.999865532 -0.296268165
|
||||
7 19.932210922 10.027435303 -2.215008259
|
||||
8 19.051721573 8.829115868 -1.132808328
|
||||
9 22.229072571 9.293536186 -0.665088177
|
||||
10 21.880441666 8.270675659 1.328161597
|
||||
11 20.253072739 7.789125919 0.792481780
|
||||
12 16.072589874 12.338870049 -0.174329996
|
||||
13 16.557260513 11.130319595 0.587289989
|
||||
14 18.074569702 10.998809814 0.366079986
|
||||
15 18.353969574 10.832369804 -1.107720017
|
||||
16 14.920720100 15.017820358 -0.200529993
|
||||
17 16.390430450 14.791099548 -0.460440010
|
||||
18 16.852979660 13.538319588 0.304870009
|
||||
19 16.263750076 12.190560341 -1.257429957
|
||||
20 16.025360107 10.195070267 0.210470006
|
||||
21 16.347120285 11.269209862 1.698830009
|
||||
22 18.467180252 10.092570305 0.934800029
|
||||
23 18.592390060 11.941300392 0.744639993
|
||||
24 17.843860626 9.919930458 -1.479779959
|
||||
25 19.448190689 10.736479759 -1.267519951
|
||||
26 14.344120026 14.136249542 -0.550130010
|
||||
27 14.583470345 15.922760010 -0.747139990
|
||||
28 16.984060287 15.696009636 -0.102600001
|
||||
29 16.562419891 14.639820099 -1.577000022
|
||||
30 16.674819946 13.685669899 1.420760036
|
||||
31 17.963949203 13.362979889 0.117849998
|
||||
|
||||
Types
|
||||
|
||||
1 c3m
|
||||
2 c3m
|
||||
3 c2
|
||||
4 o3e
|
||||
5 cp
|
||||
6 oc
|
||||
7 hc
|
||||
8 hc
|
||||
9 hc
|
||||
10 hc
|
||||
11 hc
|
||||
12 na
|
||||
13 c2
|
||||
14 c2
|
||||
15 na
|
||||
16 na
|
||||
17 c2
|
||||
18 c2
|
||||
19 hn
|
||||
20 hc
|
||||
21 hc
|
||||
22 hc
|
||||
23 hc
|
||||
24 hn
|
||||
25 hn
|
||||
26 hn
|
||||
27 hn
|
||||
28 hc
|
||||
29 hc
|
||||
30 hc
|
||||
31 hc
|
||||
|
||||
Charges
|
||||
|
||||
1 0.000000
|
||||
2 0.000000
|
||||
3 0.000000
|
||||
4 0.100000
|
||||
5 0.000000
|
||||
6 0.000000
|
||||
7 0.000000
|
||||
8 0.000000
|
||||
9 0.000000
|
||||
10 0.000000
|
||||
11 0.000000
|
||||
12 0.000000
|
||||
13 0.000000
|
||||
14 0.000000
|
||||
15 -0.025000
|
||||
16 -0.025000
|
||||
17 0.000000
|
||||
18 0.000000
|
||||
19 0.000000
|
||||
20 0.000000
|
||||
21 0.000000
|
||||
22 0.000000
|
||||
23 0.000000
|
||||
24 0.000000
|
||||
25 0.000000
|
||||
26 0.000000
|
||||
27 0.000000
|
||||
28 0.000000
|
||||
29 0.000000
|
||||
30 0.000000
|
||||
31 0.000000
|
||||
|
||||
Molecules
|
||||
|
||||
1 1
|
||||
2 1
|
||||
3 1
|
||||
4 1
|
||||
5 1
|
||||
6 1
|
||||
7 1
|
||||
8 1
|
||||
9 1
|
||||
10 1
|
||||
11 1
|
||||
12 1
|
||||
13 1
|
||||
14 1
|
||||
15 1
|
||||
16 1
|
||||
17 1
|
||||
18 1
|
||||
19 1
|
||||
20 1
|
||||
21 1
|
||||
22 1
|
||||
23 1
|
||||
24 1
|
||||
25 1
|
||||
26 1
|
||||
27 1
|
||||
28 1
|
||||
29 1
|
||||
30 1
|
||||
31 1
|
||||
|
||||
Bonds
|
||||
|
||||
1 c3m-hc 1 8
|
||||
2 c3m-o3e 1 4
|
||||
3 c3m-c3m 1 2
|
||||
4 c3m-hc 1 7
|
||||
5 c3m-o3e 2 4
|
||||
6 c3m-c2 2 3
|
||||
7 c3m-hc 2 9
|
||||
8 c2-oc 3 6
|
||||
9 c2-hc 3 10
|
||||
10 c2-hc 3 11
|
||||
11 cp-oc 5 6
|
||||
12 c2-na 13 12
|
||||
13 c2-na 18 12
|
||||
14 na-hn 12 19
|
||||
15 c2-c2 13 14
|
||||
16 c2-hc 13 20
|
||||
17 c2-hc 13 21
|
||||
18 c2-na 14 15
|
||||
19 c2-hc 14 22
|
||||
20 c2-hc 14 23
|
||||
21 na-hn 15 24
|
||||
22 na-hn 15 25
|
||||
23 c2-na 17 16
|
||||
24 na-hn 16 26
|
||||
25 na-hn 16 27
|
||||
26 c2-c2 17 18
|
||||
27 c2-hc 17 28
|
||||
28 c2-hc 17 29
|
||||
29 c2-hc 18 30
|
||||
30 c2-hc 18 31
|
||||
|
||||
Angles
|
||||
|
||||
1 o3e-c3m-hc 4 1 8
|
||||
2 c3m-c3m-hc 2 1 8
|
||||
3 hc-c3m-hc 8 1 7
|
||||
4 c3m-c3m-o3e 2 1 4
|
||||
5 o3e-c3m-hc 4 1 7
|
||||
6 c3m-c3m-hc 2 1 7
|
||||
7 c3m-c3m-o3e 1 2 4
|
||||
8 c3m-c3m-c2 1 2 3
|
||||
9 c3m-c3m-hc 1 2 9
|
||||
10 c2-c3m-o3e 3 2 4
|
||||
11 o3e-c3m-hc 4 2 9
|
||||
12 c2-c3m-hc 3 2 9
|
||||
13 c3m-c2-oc 2 3 6
|
||||
14 c3m-c2-hc 2 3 10
|
||||
15 c3m-c2-hc 2 3 11
|
||||
16 oc-c2-hc 6 3 10
|
||||
17 oc-c2-hc 6 3 11
|
||||
18 hc-c2-hc 10 3 11
|
||||
19 c3m-o3e-c3m 1 4 2
|
||||
20 c2-oc-cp 3 6 5
|
||||
21 c2-na-c2 13 12 18
|
||||
22 c2-na-hn 13 12 19
|
||||
23 c2-na-hn 18 12 19
|
||||
24 c2-c2-na 14 13 12
|
||||
25 hc-c2-na 20 13 12
|
||||
26 hc-c2-na 21 13 12
|
||||
27 c2-c2-hc 14 13 20
|
||||
28 c2-c2-hc 14 13 21
|
||||
29 hc-c2-hc 20 13 21
|
||||
30 c2-c2-na 13 14 15
|
||||
31 c2-c2-hc 13 14 22
|
||||
32 c2-c2-hc 13 14 23
|
||||
33 hc-c2-na 22 14 15
|
||||
34 hc-c2-na 23 14 15
|
||||
35 hc-c2-hc 22 14 23
|
||||
36 c2-na-hn 14 15 24
|
||||
37 c2-na-hn 14 15 25
|
||||
38 hn-na-hn 24 15 25
|
||||
39 c2-na-hn 17 16 26
|
||||
40 c2-na-hn 17 16 27
|
||||
41 hn-na-hn 26 16 27
|
||||
42 c2-c2-na 18 17 16
|
||||
43 hc-c2-na 28 17 16
|
||||
44 hc-c2-na 29 17 16
|
||||
45 c2-c2-hc 18 17 28
|
||||
46 c2-c2-hc 18 17 29
|
||||
47 hc-c2-hc 28 17 29
|
||||
48 c2-c2-na 17 18 12
|
||||
49 hc-c2-na 30 18 12
|
||||
50 hc-c2-na 31 18 12
|
||||
51 c2-c2-hc 17 18 30
|
||||
52 c2-c2-hc 17 18 31
|
||||
53 hc-c2-hc 30 18 31
|
||||
|
||||
Dihedrals
|
||||
|
||||
1 hc-c3m-o3e-c3m 8 1 4 2
|
||||
2 hc-c3m-o3e-c3m 7 1 4 2
|
||||
3 o3e-c3m-c3m-hc 4 2 1 8
|
||||
4 c2-c3m-c3m-hc 3 2 1 8
|
||||
5 hc-c3m-c3m-hc 8 1 2 9
|
||||
6 c2-c3m-c3m-o3e 3 2 1 4
|
||||
7 o3e-c3m-c3m-hc 4 1 2 9
|
||||
8 o3e-c3m-c3m-hc 4 2 1 7
|
||||
9 c2-c3m-c3m-hc 3 2 1 7
|
||||
10 hc-c3m-c3m-hc 7 1 2 9
|
||||
11 c2-c3m-o3e-c3m 3 2 4 1
|
||||
12 hc-c3m-o3e-c3m 9 2 4 1
|
||||
13 c3m-c3m-c2-oc 1 2 3 6
|
||||
14 c3m-c3m-c2-hc 1 2 3 10
|
||||
15 c3m-c3m-c2-hc 1 2 3 11
|
||||
16 o3e-c3m-c2-oc 4 2 3 6
|
||||
17 o3e-c3m-c2-hc 4 2 3 10
|
||||
18 o3e-c3m-c2-hc 4 2 3 11
|
||||
19 hc-c3m-c2-oc 9 2 3 6
|
||||
20 hc-c3m-c2-hc 9 2 3 10
|
||||
21 hc-c3m-c2-hc 9 2 3 11
|
||||
22 c3m-c2-oc-cp 2 3 6 5
|
||||
23 hc-c2-oc-cp 10 3 6 5
|
||||
24 hc-c2-oc-cp 11 3 6 5
|
||||
25 c2-c2-na-c2 14 13 12 18
|
||||
26 hc-c2-na-c2 20 13 12 18
|
||||
27 hc-c2-na-c2 21 13 12 18
|
||||
28 c2-c2-na-hn 14 13 12 19
|
||||
29 hc-c2-na-hn 20 13 12 19
|
||||
30 hc-c2-na-hn 21 13 12 19
|
||||
31 c2-c2-na-c2 17 18 12 13
|
||||
32 hc-c2-na-c2 30 18 12 13
|
||||
33 hc-c2-na-c2 31 18 12 13
|
||||
34 c2-c2-na-hn 17 18 12 19
|
||||
35 hc-c2-na-hn 30 18 12 19
|
||||
36 hc-c2-na-hn 31 18 12 19
|
||||
37 na-c2-c2-na 12 13 14 15
|
||||
38 hc-c2-c2-na 22 14 13 12
|
||||
39 hc-c2-c2-na 23 14 13 12
|
||||
40 hc-c2-c2-na 20 13 14 15
|
||||
41 hc-c2-c2-hc 20 13 14 22
|
||||
42 hc-c2-c2-hc 20 13 14 23
|
||||
43 hc-c2-c2-na 21 13 14 15
|
||||
44 hc-c2-c2-hc 21 13 14 22
|
||||
45 hc-c2-c2-hc 21 13 14 23
|
||||
46 c2-c2-na-hn 13 14 15 24
|
||||
47 c2-c2-na-hn 13 14 15 25
|
||||
48 hc-c2-na-hn 22 14 15 24
|
||||
49 hc-c2-na-hn 22 14 15 25
|
||||
50 hc-c2-na-hn 23 14 15 24
|
||||
51 hc-c2-na-hn 23 14 15 25
|
||||
52 c2-c2-na-hn 18 17 16 26
|
||||
53 hc-c2-na-hn 28 17 16 26
|
||||
54 hc-c2-na-hn 29 17 16 26
|
||||
55 c2-c2-na-hn 18 17 16 27
|
||||
56 hc-c2-na-hn 28 17 16 27
|
||||
57 hc-c2-na-hn 29 17 16 27
|
||||
58 na-c2-c2-na 16 17 18 12
|
||||
59 hc-c2-c2-na 30 18 17 16
|
||||
60 hc-c2-c2-na 31 18 17 16
|
||||
61 hc-c2-c2-na 28 17 18 12
|
||||
62 hc-c2-c2-hc 28 17 18 30
|
||||
63 hc-c2-c2-hc 28 17 18 31
|
||||
64 hc-c2-c2-na 29 17 18 12
|
||||
65 hc-c2-c2-hc 29 17 18 30
|
||||
66 hc-c2-c2-hc 29 17 18 31
|
||||
|
||||
Impropers
|
||||
|
||||
1 c2-na-c2-hn 13 12 18 19
|
||||
2 c2-na-hn-hn 14 15 24 25
|
||||
3 c2-na-hn-hn 17 16 26 27
|
||||
@ -1,307 +0,0 @@
|
||||
rxn1_stp2_post
|
||||
|
||||
31 atoms
|
||||
30 bonds
|
||||
53 angles
|
||||
72 dihedrals
|
||||
31 impropers
|
||||
|
||||
Types
|
||||
|
||||
1 1
|
||||
2 6
|
||||
3 1
|
||||
4 7
|
||||
5 4
|
||||
6 7
|
||||
7 8
|
||||
8 8
|
||||
9 8
|
||||
10 8
|
||||
11 8
|
||||
12 9
|
||||
13 1
|
||||
14 1
|
||||
15 9
|
||||
16 9
|
||||
17 1
|
||||
18 1
|
||||
19 10
|
||||
20 8
|
||||
21 8
|
||||
22 8
|
||||
23 8
|
||||
24 10
|
||||
25 11
|
||||
26 10
|
||||
27 10
|
||||
28 8
|
||||
29 8
|
||||
30 8
|
||||
31 8
|
||||
|
||||
Charges
|
||||
|
||||
1 0.000000
|
||||
2 0.000000
|
||||
3 0.000000
|
||||
4 0.100000
|
||||
5 0.000000
|
||||
6 0.000000
|
||||
7 0.000000
|
||||
8 0.000000
|
||||
9 0.000000
|
||||
10 0.000000
|
||||
11 0.000000
|
||||
12 0.000000
|
||||
13 0.000000
|
||||
14 0.000000
|
||||
15 -0.025000
|
||||
16 -0.025000
|
||||
17 0.000000
|
||||
18 0.000000
|
||||
19 0.000000
|
||||
20 0.000000
|
||||
21 0.000000
|
||||
22 0.000000
|
||||
23 0.000000
|
||||
24 0.000000
|
||||
25 0.000000
|
||||
26 0.000000
|
||||
27 0.000000
|
||||
28 0.000000
|
||||
29 0.000000
|
||||
30 0.000000
|
||||
31 0.000000
|
||||
|
||||
Coords
|
||||
|
||||
1 19.846411 9.569080 -1.229960
|
||||
2 21.168550 9.331390 -0.418120
|
||||
3 21.253010 8.067940 0.460720
|
||||
4 21.330839 10.304280 -0.253340
|
||||
5 21.891689 5.906200 0.464150
|
||||
6 21.818470 6.999870 -0.296270
|
||||
7 19.931601 10.026600 -2.215510
|
||||
8 19.051279 8.828540 -1.132880
|
||||
9 22.228800 9.293580 -0.665280
|
||||
10 21.880541 8.270810 1.328060
|
||||
11 20.253151 7.789050 0.792640
|
||||
12 16.072720 12.338940 -0.174630
|
||||
13 16.557051 11.130580 0.587500
|
||||
14 18.074381 10.998730 0.366590
|
||||
15 18.354031 10.832100 -1.107140
|
||||
16 14.920880 15.018100 -0.201130
|
||||
17 16.390551 14.791140 -0.461060
|
||||
18 16.852989 13.538490 0.304530
|
||||
19 16.264271 12.190330 -1.257620
|
||||
20 16.025061 10.195290 0.210910
|
||||
21 16.346741 11.269890 1.698950
|
||||
22 18.466690 10.092460 0.935470
|
||||
23 18.592319 11.941150 0.745170
|
||||
24 17.213690 10.780300 -1.896260
|
||||
25 20.881861 11.302060 -0.773030
|
||||
26 14.344180 14.136430 -0.550280
|
||||
27 14.583670 15.922830 -0.748110
|
||||
28 16.984310 15.696060 -0.103470
|
||||
29 16.562460 14.639560 -1.577590
|
||||
30 16.674610 13.686010 1.420370
|
||||
31 17.964001 13.363150 0.117750
|
||||
|
||||
Bonds
|
||||
|
||||
1 1 1 8
|
||||
2 16 1 2
|
||||
3 1 1 7
|
||||
4 13 1 15
|
||||
5 16 3 2
|
||||
6 12 2 9
|
||||
7 17 2 4
|
||||
8 3 3 6
|
||||
9 1 3 10
|
||||
10 1 3 11
|
||||
11 18 4 25
|
||||
12 8 6 5
|
||||
13 13 13 12
|
||||
14 13 18 12
|
||||
15 14 12 19
|
||||
16 15 13 14
|
||||
17 1 13 20
|
||||
18 1 13 21
|
||||
19 13 14 15
|
||||
20 1 14 22
|
||||
21 1 14 23
|
||||
22 14 15 24
|
||||
23 13 17 16
|
||||
24 14 16 26
|
||||
25 14 16 27
|
||||
26 15 17 18
|
||||
27 1 17 28
|
||||
28 1 17 29
|
||||
29 1 18 30
|
||||
30 1 18 31
|
||||
|
||||
Angles
|
||||
|
||||
1 30 2 1 8
|
||||
2 2 8 1 7
|
||||
3 26 8 1 15
|
||||
4 30 2 1 7
|
||||
5 31 2 1 15
|
||||
6 26 7 1 15
|
||||
7 32 1 2 3
|
||||
8 33 1 2 9
|
||||
9 34 1 2 4
|
||||
10 33 3 2 9
|
||||
11 34 3 2 4
|
||||
12 35 4 2 9
|
||||
13 36 2 3 6
|
||||
14 30 2 3 10
|
||||
15 30 2 3 11
|
||||
16 3 6 3 10
|
||||
17 3 6 3 11
|
||||
18 2 10 3 11
|
||||
19 37 2 4 25
|
||||
20 22 3 6 5
|
||||
21 23 13 12 18
|
||||
22 24 13 12 19
|
||||
23 24 18 12 19
|
||||
24 25 14 13 12
|
||||
25 26 20 13 12
|
||||
26 26 21 13 12
|
||||
27 27 14 13 20
|
||||
28 27 14 13 21
|
||||
29 2 20 13 21
|
||||
30 25 13 14 15
|
||||
31 27 13 14 22
|
||||
32 27 13 14 23
|
||||
33 26 22 14 15
|
||||
34 26 23 14 15
|
||||
35 2 22 14 23
|
||||
36 23 1 15 14
|
||||
37 24 1 15 24
|
||||
38 24 14 15 24
|
||||
39 24 17 16 26
|
||||
40 24 17 16 27
|
||||
41 28 26 16 27
|
||||
42 25 18 17 16
|
||||
43 26 28 17 16
|
||||
44 26 29 17 16
|
||||
45 27 18 17 28
|
||||
46 27 18 17 29
|
||||
47 2 28 17 29
|
||||
48 25 17 18 12
|
||||
49 26 30 18 12
|
||||
50 26 31 18 12
|
||||
51 27 17 18 30
|
||||
52 27 17 18 31
|
||||
53 2 30 18 31
|
||||
|
||||
Dihedrals
|
||||
|
||||
1 40 8 1 2 3
|
||||
2 41 8 1 2 9
|
||||
3 42 8 1 2 4
|
||||
4 40 7 1 2 3
|
||||
5 41 7 1 2 9
|
||||
6 42 7 1 2 4
|
||||
7 43 15 1 2 3
|
||||
8 44 15 1 2 9
|
||||
9 45 15 1 2 4
|
||||
10 28 8 1 15 14
|
||||
11 30 8 1 15 24
|
||||
12 46 2 1 15 14
|
||||
13 47 2 1 15 24
|
||||
14 28 7 1 15 14
|
||||
15 30 7 1 15 24
|
||||
16 48 6 3 2 1
|
||||
17 40 10 3 2 1
|
||||
18 40 11 3 2 1
|
||||
19 49 6 3 2 9
|
||||
20 41 10 3 2 9
|
||||
21 41 11 3 2 9
|
||||
22 50 6 3 2 4
|
||||
23 42 10 3 2 4
|
||||
24 42 11 3 2 4
|
||||
25 52 1 2 4 25
|
||||
26 52 3 2 4 25
|
||||
27 53 9 2 4 25
|
||||
28 51 2 3 6 5
|
||||
29 7 10 3 6 5
|
||||
30 7 11 3 6 5
|
||||
31 27 14 13 12 18
|
||||
32 28 20 13 12 18
|
||||
33 28 21 13 12 18
|
||||
34 29 14 13 12 19
|
||||
35 30 20 13 12 19
|
||||
36 30 21 13 12 19
|
||||
37 27 17 18 12 13
|
||||
38 28 30 18 12 13
|
||||
39 28 31 18 12 13
|
||||
40 29 17 18 12 19
|
||||
41 30 30 18 12 19
|
||||
42 30 31 18 12 19
|
||||
43 31 12 13 14 15
|
||||
44 32 22 14 13 12
|
||||
45 32 23 14 13 12
|
||||
46 32 20 13 14 15
|
||||
47 33 20 13 14 22
|
||||
48 33 20 13 14 23
|
||||
49 32 21 13 14 15
|
||||
50 33 21 13 14 22
|
||||
51 33 21 13 14 23
|
||||
52 27 13 14 15 1
|
||||
53 29 13 14 15 24
|
||||
54 28 22 14 15 1
|
||||
55 30 22 14 15 24
|
||||
56 28 23 14 15 1
|
||||
57 30 23 14 15 24
|
||||
58 29 18 17 16 26
|
||||
59 30 28 17 16 26
|
||||
60 30 29 17 16 26
|
||||
61 29 18 17 16 27
|
||||
62 30 28 17 16 27
|
||||
63 30 29 17 16 27
|
||||
64 31 16 17 18 12
|
||||
65 32 30 18 17 16
|
||||
66 32 31 18 17 16
|
||||
67 32 28 17 18 12
|
||||
68 33 28 17 18 30
|
||||
69 33 28 17 18 31
|
||||
70 32 29 17 18 12
|
||||
71 33 29 17 18 30
|
||||
72 33 29 17 18 31
|
||||
|
||||
Impropers
|
||||
|
||||
1 4 13 12 18 19
|
||||
2 4 1 15 14 24
|
||||
3 5 17 16 26 27
|
||||
4 1 2 1 8 7
|
||||
5 1 2 1 8 15
|
||||
6 1 8 1 7 15
|
||||
7 1 2 1 7 15
|
||||
8 1 1 2 3 9
|
||||
9 1 1 2 3 4
|
||||
10 1 1 2 4 9
|
||||
11 1 3 2 4 9
|
||||
12 1 2 3 6 10
|
||||
13 1 2 3 6 11
|
||||
14 1 2 3 10 11
|
||||
15 1 6 3 10 11
|
||||
16 1 14 13 20 12
|
||||
17 1 14 13 21 12
|
||||
18 1 20 13 21 12
|
||||
19 1 14 13 20 21
|
||||
20 1 13 14 22 15
|
||||
21 1 13 14 23 15
|
||||
22 1 13 14 22 23
|
||||
23 1 22 14 23 15
|
||||
24 1 18 17 28 16
|
||||
25 1 18 17 29 16
|
||||
26 1 28 17 29 16
|
||||
27 1 18 17 28 29
|
||||
28 1 17 18 30 12
|
||||
29 1 17 18 31 12
|
||||
30 1 30 18 31 12
|
||||
31 1 17 18 30 31
|
||||
@ -0,0 +1,313 @@
|
||||
rxn1_stp2_post
|
||||
|
||||
31 atoms
|
||||
30 bonds
|
||||
53 angles
|
||||
72 dihedrals
|
||||
3 impropers
|
||||
|
||||
Coords
|
||||
|
||||
1 19.846410751 9.569080353 -1.229959965
|
||||
2 21.168550491 9.331390381 -0.418119997
|
||||
3 21.253009796 8.067939758 0.460720003
|
||||
4 21.330839157 10.304280281 -0.253340006
|
||||
5 21.891689301 5.906199932 0.464150012
|
||||
6 21.818470001 6.999869823 -0.296270013
|
||||
7 19.931600571 10.026599884 -2.215509892
|
||||
8 19.051279068 8.828539848 -1.132879972
|
||||
9 22.228799820 9.293580055 -0.665279984
|
||||
10 21.880540848 8.270810127 1.328060031
|
||||
11 20.253150940 7.789050102 0.792639971
|
||||
12 16.072719574 12.338939667 -0.174630001
|
||||
13 16.557050705 11.130579948 0.587499976
|
||||
14 18.074380875 10.998729706 0.366589993
|
||||
15 18.354030609 10.832099915 -1.107139945
|
||||
16 14.920880318 15.018099785 -0.201130003
|
||||
17 16.390550613 14.791139603 -0.461059988
|
||||
18 16.852989197 13.538490295 0.304529995
|
||||
19 16.264270782 12.190329552 -1.257619977
|
||||
20 16.025060654 10.195289612 0.210910007
|
||||
21 16.346740723 11.269889832 1.698950052
|
||||
22 18.466690063 10.092459679 0.935469985
|
||||
23 18.592319489 11.941149712 0.745169997
|
||||
24 17.213689804 10.780300140 -1.896260023
|
||||
25 20.881860733 11.302060127 -0.773029983
|
||||
26 14.344180107 14.136429787 -0.550279975
|
||||
27 14.583669662 15.922829628 -0.748109996
|
||||
28 16.984310150 15.696060181 -0.103469998
|
||||
29 16.562459946 14.639559746 -1.577589989
|
||||
30 16.674610138 13.686010361 1.420369983
|
||||
31 17.964000702 13.363149643 0.117749996
|
||||
|
||||
Types
|
||||
|
||||
1 c2
|
||||
2 c3
|
||||
3 c2
|
||||
4 oc
|
||||
5 cp
|
||||
6 oc
|
||||
7 hc
|
||||
8 hc
|
||||
9 hc
|
||||
10 hc
|
||||
11 hc
|
||||
12 na
|
||||
13 c2
|
||||
14 c2
|
||||
15 na
|
||||
16 na
|
||||
17 c2
|
||||
18 c2
|
||||
19 hn
|
||||
20 hc
|
||||
21 hc
|
||||
22 hc
|
||||
23 hc
|
||||
24 hn
|
||||
25 ho
|
||||
26 hn
|
||||
27 hn
|
||||
28 hc
|
||||
29 hc
|
||||
30 hc
|
||||
31 hc
|
||||
|
||||
Charges
|
||||
|
||||
1 0.000000
|
||||
2 0.000000
|
||||
3 0.000000
|
||||
4 0.100000
|
||||
5 0.000000
|
||||
6 0.000000
|
||||
7 0.000000
|
||||
8 0.000000
|
||||
9 0.000000
|
||||
10 0.000000
|
||||
11 0.000000
|
||||
12 0.000000
|
||||
13 0.000000
|
||||
14 0.000000
|
||||
15 -0.025000
|
||||
16 -0.025000
|
||||
17 0.000000
|
||||
18 0.000000
|
||||
19 0.000000
|
||||
20 0.000000
|
||||
21 0.000000
|
||||
22 0.000000
|
||||
23 0.000000
|
||||
24 0.000000
|
||||
25 0.000000
|
||||
26 0.000000
|
||||
27 0.000000
|
||||
28 0.000000
|
||||
29 0.000000
|
||||
30 0.000000
|
||||
31 0.000000
|
||||
|
||||
Molecules
|
||||
|
||||
1 1
|
||||
2 1
|
||||
3 1
|
||||
4 1
|
||||
5 1
|
||||
6 1
|
||||
7 1
|
||||
8 1
|
||||
9 1
|
||||
10 1
|
||||
11 1
|
||||
12 1
|
||||
13 1
|
||||
14 1
|
||||
15 1
|
||||
16 1
|
||||
17 1
|
||||
18 1
|
||||
19 1
|
||||
20 1
|
||||
21 1
|
||||
22 1
|
||||
23 1
|
||||
24 1
|
||||
25 1
|
||||
26 1
|
||||
27 1
|
||||
28 1
|
||||
29 1
|
||||
30 1
|
||||
31 1
|
||||
|
||||
Bonds
|
||||
|
||||
1 c2-hc 1 8
|
||||
2 c2-c3 1 2
|
||||
3 c2-hc 1 7
|
||||
4 c2-na 1 15
|
||||
5 c2-c3 3 2
|
||||
6 c3-hc 2 9
|
||||
7 c3-oc 2 4
|
||||
8 c2-oc 3 6
|
||||
9 c2-hc 3 10
|
||||
10 c2-hc 3 11
|
||||
11 oc-ho 4 25
|
||||
12 cp-oc 6 5
|
||||
13 c2-na 13 12
|
||||
14 c2-na 18 12
|
||||
15 na-hn 12 19
|
||||
16 c2-c2 13 14
|
||||
17 c2-hc 13 20
|
||||
18 c2-hc 13 21
|
||||
19 c2-na 14 15
|
||||
20 c2-hc 14 22
|
||||
21 c2-hc 14 23
|
||||
22 na-hn 15 24
|
||||
23 c2-na 17 16
|
||||
24 na-hn 16 26
|
||||
25 na-hn 16 27
|
||||
26 c2-c2 17 18
|
||||
27 c2-hc 17 28
|
||||
28 c2-hc 17 29
|
||||
29 c2-hc 18 30
|
||||
30 c2-hc 18 31
|
||||
|
||||
Angles
|
||||
|
||||
1 c3-c2-hc 2 1 8
|
||||
2 hc-c2-hc 8 1 7
|
||||
3 hc-c2-na 8 1 15
|
||||
4 c3-c2-hc 2 1 7
|
||||
5 c3-c2-na 2 1 15
|
||||
6 hc-c2-na 7 1 15
|
||||
7 c2-c3-c2 1 2 3
|
||||
8 c2-c3-hc 1 2 9
|
||||
9 c2-c3-oc 1 2 4
|
||||
10 c2-c3-hc 3 2 9
|
||||
11 c2-c3-oc 3 2 4
|
||||
12 oc-c3-hc 4 2 9
|
||||
13 c3-c2-oc 2 3 6
|
||||
14 c3-c2-hc 2 3 10
|
||||
15 c3-c2-hc 2 3 11
|
||||
16 oc-c2-hc 6 3 10
|
||||
17 oc-c2-hc 6 3 11
|
||||
18 hc-c2-hc 10 3 11
|
||||
19 c3-oc-ho 2 4 25
|
||||
20 c2-oc-cp 3 6 5
|
||||
21 c2-na-c2 13 12 18
|
||||
22 c2-na-hn 13 12 19
|
||||
23 c2-na-hn 18 12 19
|
||||
24 c2-c2-na 14 13 12
|
||||
25 hc-c2-na 20 13 12
|
||||
26 hc-c2-na 21 13 12
|
||||
27 c2-c2-hc 14 13 20
|
||||
28 c2-c2-hc 14 13 21
|
||||
29 hc-c2-hc 20 13 21
|
||||
30 c2-c2-na 13 14 15
|
||||
31 c2-c2-hc 13 14 22
|
||||
32 c2-c2-hc 13 14 23
|
||||
33 hc-c2-na 22 14 15
|
||||
34 hc-c2-na 23 14 15
|
||||
35 hc-c2-hc 22 14 23
|
||||
36 c2-na-c2 1 15 14
|
||||
37 c2-na-hn 1 15 24
|
||||
38 c2-na-hn 14 15 24
|
||||
39 c2-na-hn 17 16 26
|
||||
40 c2-na-hn 17 16 27
|
||||
41 hn-na-hn 26 16 27
|
||||
42 c2-c2-na 18 17 16
|
||||
43 hc-c2-na 28 17 16
|
||||
44 hc-c2-na 29 17 16
|
||||
45 c2-c2-hc 18 17 28
|
||||
46 c2-c2-hc 18 17 29
|
||||
47 hc-c2-hc 28 17 29
|
||||
48 c2-c2-na 17 18 12
|
||||
49 hc-c2-na 30 18 12
|
||||
50 hc-c2-na 31 18 12
|
||||
51 c2-c2-hc 17 18 30
|
||||
52 c2-c2-hc 17 18 31
|
||||
53 hc-c2-hc 30 18 31
|
||||
|
||||
Dihedrals
|
||||
|
||||
1 hc-c2-c3-c2 8 1 2 3
|
||||
2 hc-c2-c3-hc 8 1 2 9
|
||||
3 hc-c2-c3-oc 8 1 2 4
|
||||
4 hc-c2-c3-c2 7 1 2 3
|
||||
5 hc-c2-c3-hc 7 1 2 9
|
||||
6 hc-c2-c3-oc 7 1 2 4
|
||||
7 na-c2-c3-c2 15 1 2 3
|
||||
8 na-c2-c3-hc 15 1 2 9
|
||||
9 na-c2-c3-oc 15 1 2 4
|
||||
10 hc-c2-na-c2 8 1 15 14
|
||||
11 hc-c2-na-hn 8 1 15 24
|
||||
12 c3-c2-na-c2 2 1 15 14
|
||||
13 c3-c2-na-hn 2 1 15 24
|
||||
14 hc-c2-na-c2 7 1 15 14
|
||||
15 hc-c2-na-hn 7 1 15 24
|
||||
16 oc-c2-c3-c2 6 3 2 1
|
||||
17 hc-c2-c3-c2 10 3 2 1
|
||||
18 hc-c2-c3-c2 11 3 2 1
|
||||
19 oc-c2-c3-hc 6 3 2 9
|
||||
20 hc-c2-c3-hc 10 3 2 9
|
||||
21 hc-c2-c3-hc 11 3 2 9
|
||||
22 oc-c2-c3-oc 6 3 2 4
|
||||
23 hc-c2-c3-oc 10 3 2 4
|
||||
24 hc-c2-c3-oc 11 3 2 4
|
||||
25 c2-c3-oc-ho 1 2 4 25
|
||||
26 c2-c3-oc-ho 3 2 4 25
|
||||
27 hc-c3-oc-ho 9 2 4 25
|
||||
28 c3-c2-oc-cp 2 3 6 5
|
||||
29 hc-c2-oc-cp 10 3 6 5
|
||||
30 hc-c2-oc-cp 11 3 6 5
|
||||
31 c2-c2-na-c2 14 13 12 18
|
||||
32 hc-c2-na-c2 20 13 12 18
|
||||
33 hc-c2-na-c2 21 13 12 18
|
||||
34 c2-c2-na-hn 14 13 12 19
|
||||
35 hc-c2-na-hn 20 13 12 19
|
||||
36 hc-c2-na-hn 21 13 12 19
|
||||
37 c2-c2-na-c2 17 18 12 13
|
||||
38 hc-c2-na-c2 30 18 12 13
|
||||
39 hc-c2-na-c2 31 18 12 13
|
||||
40 c2-c2-na-hn 17 18 12 19
|
||||
41 hc-c2-na-hn 30 18 12 19
|
||||
42 hc-c2-na-hn 31 18 12 19
|
||||
43 na-c2-c2-na 12 13 14 15
|
||||
44 hc-c2-c2-na 22 14 13 12
|
||||
45 hc-c2-c2-na 23 14 13 12
|
||||
46 hc-c2-c2-na 20 13 14 15
|
||||
47 hc-c2-c2-hc 20 13 14 22
|
||||
48 hc-c2-c2-hc 20 13 14 23
|
||||
49 hc-c2-c2-na 21 13 14 15
|
||||
50 hc-c2-c2-hc 21 13 14 22
|
||||
51 hc-c2-c2-hc 21 13 14 23
|
||||
52 c2-c2-na-c2 13 14 15 1
|
||||
53 c2-c2-na-hn 13 14 15 24
|
||||
54 hc-c2-na-c2 22 14 15 1
|
||||
55 hc-c2-na-hn 22 14 15 24
|
||||
56 hc-c2-na-c2 23 14 15 1
|
||||
57 hc-c2-na-hn 23 14 15 24
|
||||
58 c2-c2-na-hn 18 17 16 26
|
||||
59 hc-c2-na-hn 28 17 16 26
|
||||
60 hc-c2-na-hn 29 17 16 26
|
||||
61 c2-c2-na-hn 18 17 16 27
|
||||
62 hc-c2-na-hn 28 17 16 27
|
||||
63 hc-c2-na-hn 29 17 16 27
|
||||
64 na-c2-c2-na 16 17 18 12
|
||||
65 hc-c2-c2-na 30 18 17 16
|
||||
66 hc-c2-c2-na 31 18 17 16
|
||||
67 hc-c2-c2-na 28 17 18 12
|
||||
68 hc-c2-c2-hc 28 17 18 30
|
||||
69 hc-c2-c2-hc 28 17 18 31
|
||||
70 hc-c2-c2-na 29 17 18 12
|
||||
71 hc-c2-c2-hc 29 17 18 30
|
||||
72 hc-c2-c2-hc 29 17 18 31
|
||||
|
||||
Impropers
|
||||
|
||||
1 c2-na-c2-hn 13 12 18 19
|
||||
2 c2-na-c2-hn 1 15 14 24
|
||||
3 c2-na-hn-hn 17 16 26 27
|
||||
@ -1,424 +0,0 @@
|
||||
rxn2_stp1_post
|
||||
|
||||
42 atoms
|
||||
41 bonds
|
||||
75 angles
|
||||
108 dihedrals
|
||||
46 impropers
|
||||
|
||||
Types
|
||||
|
||||
1 1
|
||||
2 6
|
||||
3 1
|
||||
4 7
|
||||
5 4
|
||||
6 7
|
||||
7 8
|
||||
8 8
|
||||
9 8
|
||||
10 8
|
||||
11 8
|
||||
12 9
|
||||
13 1
|
||||
14 1
|
||||
15 9
|
||||
16 9
|
||||
17 1
|
||||
18 1
|
||||
19 10
|
||||
20 8
|
||||
21 8
|
||||
22 8
|
||||
23 8
|
||||
24 10
|
||||
25 11
|
||||
26 10
|
||||
27 10
|
||||
28 8
|
||||
29 8
|
||||
30 8
|
||||
31 8
|
||||
32 1
|
||||
33 6
|
||||
34 1
|
||||
35 7
|
||||
36 4
|
||||
37 7
|
||||
38 8
|
||||
39 8
|
||||
40 8
|
||||
41 8
|
||||
42 8
|
||||
|
||||
Charges
|
||||
|
||||
1 0.000000
|
||||
2 0.000000
|
||||
3 0.000000
|
||||
4 0.100000
|
||||
5 0.000000
|
||||
6 0.000000
|
||||
7 0.000000
|
||||
8 0.000000
|
||||
9 0.000000
|
||||
10 0.000000
|
||||
11 0.000000
|
||||
12 0.000000
|
||||
13 0.000000
|
||||
14 0.000000
|
||||
15 -0.025000
|
||||
16 -0.025000
|
||||
17 0.000000
|
||||
18 0.000000
|
||||
19 0.000000
|
||||
20 0.000000
|
||||
21 0.000000
|
||||
22 0.000000
|
||||
23 0.000000
|
||||
24 0.000000
|
||||
25 0.000000
|
||||
26 0.000000
|
||||
27 0.000000
|
||||
28 0.000000
|
||||
29 0.000000
|
||||
30 0.000000
|
||||
31 0.000000
|
||||
32 0.000000
|
||||
33 0.000000
|
||||
34 0.000000
|
||||
35 0.100000
|
||||
36 0.000000
|
||||
37 0.000000
|
||||
38 0.000000
|
||||
39 0.000000
|
||||
40 0.000000
|
||||
41 0.000000
|
||||
42 0.000000
|
||||
|
||||
Coords
|
||||
|
||||
1 19.846411 9.569080 -1.229960
|
||||
2 21.168550 9.331390 -0.418120
|
||||
3 21.253010 8.067940 0.460720
|
||||
4 21.330839 10.304280 -0.253340
|
||||
5 21.891689 5.906200 0.464150
|
||||
6 21.818470 6.999870 -0.296270
|
||||
7 19.931601 10.026600 -2.215510
|
||||
8 19.051279 8.828540 -1.132880
|
||||
9 22.228800 9.293580 -0.665280
|
||||
10 21.880541 8.270810 1.328060
|
||||
11 20.253151 7.789050 0.792640
|
||||
12 16.072720 12.338940 -0.174630
|
||||
13 16.557051 11.130580 0.587500
|
||||
14 18.074381 10.998730 0.366590
|
||||
15 18.354031 10.832100 -1.107140
|
||||
16 14.920880 15.018100 -0.201130
|
||||
17 16.390551 14.791140 -0.461060
|
||||
18 16.852989 13.538490 0.304530
|
||||
19 16.264271 12.190330 -1.257620
|
||||
20 16.025061 10.195290 0.210910
|
||||
21 16.346741 11.269890 1.698950
|
||||
22 18.466690 10.092460 0.935470
|
||||
23 18.592319 11.941150 0.745170
|
||||
24 17.213690 10.780300 -1.896260
|
||||
25 20.881861 11.302060 -0.773030
|
||||
26 14.344180 14.136430 -0.550280
|
||||
27 14.583670 15.922830 -0.748110
|
||||
28 16.984310 15.696060 -0.103470
|
||||
29 16.562460 14.639560 -1.577590
|
||||
30 16.674610 13.686010 1.420370
|
||||
31 17.964001 13.363150 0.117750
|
||||
32 18.680189 9.134390 -4.183100
|
||||
33 18.099751 8.263650 -5.343000
|
||||
34 19.081829 7.609610 -6.334180
|
||||
35 17.971729 9.827680 -5.367080
|
||||
36 20.263880 5.733600 -6.736780
|
||||
37 19.414030 6.299980 -5.878960
|
||||
38 18.194740 9.091640 -3.210950
|
||||
39 19.788940 9.208560 -4.119640
|
||||
40 17.399309 7.432220 -5.407800
|
||||
41 18.616249 7.545570 -7.316910
|
||||
42 19.987049 8.212500 -6.399400
|
||||
|
||||
Bonds
|
||||
|
||||
1 1 1 8
|
||||
2 16 1 2
|
||||
3 1 1 7
|
||||
4 13 1 15
|
||||
5 16 3 2
|
||||
6 12 2 9
|
||||
7 17 2 4
|
||||
8 3 3 6
|
||||
9 1 3 10
|
||||
10 1 3 11
|
||||
11 18 4 25
|
||||
12 8 6 5
|
||||
13 13 13 12
|
||||
14 13 18 12
|
||||
15 14 12 19
|
||||
16 15 13 14
|
||||
17 1 13 20
|
||||
18 1 13 21
|
||||
19 13 14 15
|
||||
20 1 14 22
|
||||
21 1 14 23
|
||||
22 14 15 24
|
||||
23 13 32 15
|
||||
24 13 17 16
|
||||
25 14 16 26
|
||||
26 14 16 27
|
||||
27 15 17 18
|
||||
28 1 17 28
|
||||
29 1 17 29
|
||||
30 1 18 30
|
||||
31 1 18 31
|
||||
32 1 32 39
|
||||
33 16 32 33
|
||||
34 1 32 38
|
||||
35 17 33 35
|
||||
36 16 34 33
|
||||
37 12 33 40
|
||||
38 3 34 37
|
||||
39 1 34 41
|
||||
40 1 34 42
|
||||
41 8 37 36
|
||||
|
||||
Angles
|
||||
|
||||
1 30 2 1 8
|
||||
2 2 8 1 7
|
||||
3 26 8 1 15
|
||||
4 30 2 1 7
|
||||
5 31 2 1 15
|
||||
6 26 7 1 15
|
||||
7 32 1 2 3
|
||||
8 33 1 2 9
|
||||
9 34 1 2 4
|
||||
10 33 3 2 9
|
||||
11 34 3 2 4
|
||||
12 35 4 2 9
|
||||
13 36 2 3 6
|
||||
14 30 2 3 10
|
||||
15 30 2 3 11
|
||||
16 3 6 3 10
|
||||
17 3 6 3 11
|
||||
18 2 10 3 11
|
||||
19 37 2 4 25
|
||||
20 22 3 6 5
|
||||
21 23 13 12 18
|
||||
22 24 13 12 19
|
||||
23 24 18 12 19
|
||||
24 25 14 13 12
|
||||
25 26 20 13 12
|
||||
26 26 21 13 12
|
||||
27 27 14 13 20
|
||||
28 27 14 13 21
|
||||
29 2 20 13 21
|
||||
30 25 13 14 15
|
||||
31 27 13 14 22
|
||||
32 27 13 14 23
|
||||
33 26 22 14 15
|
||||
34 26 23 14 15
|
||||
35 2 22 14 23
|
||||
36 23 1 15 14
|
||||
37 24 1 15 24
|
||||
38 23 1 15 32
|
||||
39 24 14 15 24
|
||||
40 23 14 15 32
|
||||
41 24 32 15 24
|
||||
42 24 17 16 26
|
||||
43 24 17 16 27
|
||||
44 28 26 16 27
|
||||
45 25 18 17 16
|
||||
46 26 28 17 16
|
||||
47 26 29 17 16
|
||||
48 27 18 17 28
|
||||
49 27 18 17 29
|
||||
50 2 28 17 29
|
||||
51 25 17 18 12
|
||||
52 26 30 18 12
|
||||
53 26 31 18 12
|
||||
54 27 17 18 30
|
||||
55 27 17 18 31
|
||||
56 2 30 18 31
|
||||
57 26 39 32 15
|
||||
58 31 33 32 15
|
||||
59 26 38 32 15
|
||||
60 30 33 32 39
|
||||
61 2 39 32 38
|
||||
62 30 33 32 38
|
||||
63 34 32 33 35
|
||||
64 32 32 33 34
|
||||
65 33 32 33 40
|
||||
66 34 34 33 35
|
||||
67 35 35 33 40
|
||||
68 33 34 33 40
|
||||
69 36 33 34 37
|
||||
70 30 33 34 41
|
||||
71 30 33 34 42
|
||||
72 3 37 34 41
|
||||
73 3 37 34 42
|
||||
74 2 41 34 42
|
||||
75 22 34 37 36
|
||||
|
||||
Dihedrals
|
||||
|
||||
1 40 8 1 2 3
|
||||
2 41 8 1 2 9
|
||||
3 42 8 1 2 4
|
||||
4 40 7 1 2 3
|
||||
5 41 7 1 2 9
|
||||
6 42 7 1 2 4
|
||||
7 43 15 1 2 3
|
||||
8 44 15 1 2 9
|
||||
9 45 15 1 2 4
|
||||
10 28 8 1 15 14
|
||||
11 30 8 1 15 24
|
||||
12 28 8 1 15 32
|
||||
13 46 2 1 15 14
|
||||
14 47 2 1 15 24
|
||||
15 46 2 1 15 32
|
||||
16 28 7 1 15 14
|
||||
17 30 7 1 15 24
|
||||
18 28 7 1 15 32
|
||||
19 48 6 3 2 1
|
||||
20 40 10 3 2 1
|
||||
21 40 11 3 2 1
|
||||
22 49 6 3 2 9
|
||||
23 41 10 3 2 9
|
||||
24 41 11 3 2 9
|
||||
25 50 6 3 2 4
|
||||
26 42 10 3 2 4
|
||||
27 42 11 3 2 4
|
||||
28 52 1 2 4 25
|
||||
29 52 3 2 4 25
|
||||
30 53 9 2 4 25
|
||||
31 51 2 3 6 5
|
||||
32 7 10 3 6 5
|
||||
33 7 11 3 6 5
|
||||
34 27 14 13 12 18
|
||||
35 28 20 13 12 18
|
||||
36 28 21 13 12 18
|
||||
37 29 14 13 12 19
|
||||
38 30 20 13 12 19
|
||||
39 30 21 13 12 19
|
||||
40 27 17 18 12 13
|
||||
41 28 30 18 12 13
|
||||
42 28 31 18 12 13
|
||||
43 29 17 18 12 19
|
||||
44 30 30 18 12 19
|
||||
45 30 31 18 12 19
|
||||
46 31 12 13 14 15
|
||||
47 32 22 14 13 12
|
||||
48 32 23 14 13 12
|
||||
49 32 20 13 14 15
|
||||
50 33 20 13 14 22
|
||||
51 33 20 13 14 23
|
||||
52 32 21 13 14 15
|
||||
53 33 21 13 14 22
|
||||
54 33 21 13 14 23
|
||||
55 27 13 14 15 1
|
||||
56 29 13 14 15 24
|
||||
57 27 13 14 15 32
|
||||
58 28 22 14 15 1
|
||||
59 30 22 14 15 24
|
||||
60 28 22 14 15 32
|
||||
61 28 23 14 15 1
|
||||
62 30 23 14 15 24
|
||||
63 28 23 14 15 32
|
||||
64 28 39 32 15 1
|
||||
65 46 33 32 15 1
|
||||
66 28 38 32 15 1
|
||||
67 28 39 32 15 14
|
||||
68 46 33 32 15 14
|
||||
69 28 38 32 15 14
|
||||
70 30 39 32 15 24
|
||||
71 47 33 32 15 24
|
||||
72 30 38 32 15 24
|
||||
73 29 18 17 16 26
|
||||
74 30 28 17 16 26
|
||||
75 30 29 17 16 26
|
||||
76 29 18 17 16 27
|
||||
77 30 28 17 16 27
|
||||
78 30 29 17 16 27
|
||||
79 31 16 17 18 12
|
||||
80 32 30 18 17 16
|
||||
81 32 31 18 17 16
|
||||
82 32 28 17 18 12
|
||||
83 33 28 17 18 30
|
||||
84 33 28 17 18 31
|
||||
85 32 29 17 18 12
|
||||
86 33 29 17 18 30
|
||||
87 33 29 17 18 31
|
||||
88 45 15 32 33 35
|
||||
89 43 15 32 33 34
|
||||
90 44 15 32 33 40
|
||||
91 42 39 32 33 35
|
||||
92 40 39 32 33 34
|
||||
93 41 39 32 33 40
|
||||
94 42 38 32 33 35
|
||||
95 40 38 32 33 34
|
||||
96 41 38 32 33 40
|
||||
97 48 37 34 33 32
|
||||
98 40 41 34 33 32
|
||||
99 40 42 34 33 32
|
||||
100 50 37 34 33 35
|
||||
101 42 41 34 33 35
|
||||
102 42 42 34 33 35
|
||||
103 49 37 34 33 40
|
||||
104 41 41 34 33 40
|
||||
105 41 42 34 33 40
|
||||
106 51 33 34 37 36
|
||||
107 7 41 34 37 36
|
||||
108 7 42 34 37 36
|
||||
|
||||
Impropers
|
||||
|
||||
1 4 13 12 18 19
|
||||
2 5 17 16 26 27
|
||||
3 1 2 1 8 7
|
||||
4 1 2 1 8 15
|
||||
5 1 8 1 7 15
|
||||
6 1 2 1 7 15
|
||||
7 1 1 2 3 9
|
||||
8 1 1 2 3 4
|
||||
9 1 1 2 4 9
|
||||
10 1 3 2 4 9
|
||||
11 1 2 3 6 10
|
||||
12 1 2 3 6 11
|
||||
13 1 2 3 10 11
|
||||
14 1 6 3 10 11
|
||||
15 1 14 13 20 12
|
||||
16 1 14 13 21 12
|
||||
17 1 20 13 21 12
|
||||
18 1 14 13 20 21
|
||||
19 1 13 14 22 15
|
||||
20 1 13 14 23 15
|
||||
21 1 13 14 22 23
|
||||
22 1 22 14 23 15
|
||||
23 1 1 15 14 24
|
||||
24 1 1 15 14 32
|
||||
25 1 1 15 32 24
|
||||
26 1 14 15 32 24
|
||||
27 1 18 17 28 16
|
||||
28 1 18 17 29 16
|
||||
29 1 28 17 29 16
|
||||
30 1 18 17 28 29
|
||||
31 1 17 18 30 12
|
||||
32 1 17 18 31 12
|
||||
33 1 30 18 31 12
|
||||
34 1 17 18 30 31
|
||||
35 1 33 32 39 15
|
||||
36 1 39 32 38 15
|
||||
37 1 33 32 38 15
|
||||
38 1 33 32 39 38
|
||||
39 1 32 33 34 35
|
||||
40 1 32 33 35 40
|
||||
41 1 32 33 34 40
|
||||
42 1 34 33 35 40
|
||||
43 1 33 34 37 41
|
||||
44 1 33 34 37 42
|
||||
45 1 33 34 41 42
|
||||
46 1 37 34 41 42
|
||||
@ -0,0 +1,425 @@
|
||||
rxn2_stp1_post
|
||||
|
||||
42 atoms
|
||||
41 bonds
|
||||
75 angles
|
||||
108 dihedrals
|
||||
2 impropers
|
||||
|
||||
Coords
|
||||
|
||||
1 19.846410751 9.569080353 -1.229959965
|
||||
2 21.168550491 9.331390381 -0.418119997
|
||||
3 21.253009796 8.067939758 0.460720003
|
||||
4 21.330839157 10.304280281 -0.253340006
|
||||
5 21.891689301 5.906199932 0.464150012
|
||||
6 21.818470001 6.999869823 -0.296270013
|
||||
7 19.931600571 10.026599884 -2.215509892
|
||||
8 19.051279068 8.828539848 -1.132879972
|
||||
9 22.228799820 9.293580055 -0.665279984
|
||||
10 21.880540848 8.270810127 1.328060031
|
||||
11 20.253150940 7.789050102 0.792639971
|
||||
12 16.072719574 12.338939667 -0.174630001
|
||||
13 16.557050705 11.130579948 0.587499976
|
||||
14 18.074380875 10.998729706 0.366589993
|
||||
15 18.354030609 10.832099915 -1.107139945
|
||||
16 14.920880318 15.018099785 -0.201130003
|
||||
17 16.390550613 14.791139603 -0.461059988
|
||||
18 16.852989197 13.538490295 0.304529995
|
||||
19 16.264270782 12.190329552 -1.257619977
|
||||
20 16.025060654 10.195289612 0.210910007
|
||||
21 16.346740723 11.269889832 1.698950052
|
||||
22 18.466690063 10.092459679 0.935469985
|
||||
23 18.592319489 11.941149712 0.745169997
|
||||
24 17.213689804 10.780300140 -1.896260023
|
||||
25 20.881860733 11.302060127 -0.773029983
|
||||
26 14.344180107 14.136429787 -0.550279975
|
||||
27 14.583669662 15.922829628 -0.748109996
|
||||
28 16.984310150 15.696060181 -0.103469998
|
||||
29 16.562459946 14.639559746 -1.577589989
|
||||
30 16.674610138 13.686010361 1.420369983
|
||||
31 17.964000702 13.363149643 0.117749996
|
||||
32 18.680189133 9.134389877 -4.183100224
|
||||
33 18.099750519 8.263649940 -5.342999935
|
||||
34 19.081829071 7.609610081 -6.334179878
|
||||
35 17.971729279 9.827679634 -5.367080212
|
||||
36 20.263879776 5.733600140 -6.736780167
|
||||
37 19.414030075 6.299980164 -5.878960133
|
||||
38 18.194740295 9.091640472 -3.210949898
|
||||
39 19.788940430 9.208559990 -4.119639874
|
||||
40 17.399309158 7.432219982 -5.407800198
|
||||
41 18.616249084 7.545569897 -7.316909790
|
||||
42 19.987049103 8.212499619 -6.399400234
|
||||
|
||||
Types
|
||||
|
||||
1 c2
|
||||
2 c3
|
||||
3 c2
|
||||
4 oc
|
||||
5 cp
|
||||
6 oc
|
||||
7 hc
|
||||
8 hc
|
||||
9 hc
|
||||
10 hc
|
||||
11 hc
|
||||
12 na
|
||||
13 c2
|
||||
14 c2
|
||||
15 na
|
||||
16 na
|
||||
17 c2
|
||||
18 c2
|
||||
19 hn
|
||||
20 hc
|
||||
21 hc
|
||||
22 hc
|
||||
23 hc
|
||||
24 hn
|
||||
25 ho
|
||||
26 hn
|
||||
27 hn
|
||||
28 hc
|
||||
29 hc
|
||||
30 hc
|
||||
31 hc
|
||||
32 c2
|
||||
33 c3
|
||||
34 c2
|
||||
35 oc
|
||||
36 cp
|
||||
37 oc
|
||||
38 hc
|
||||
39 hc
|
||||
40 hc
|
||||
41 hc
|
||||
42 hc
|
||||
|
||||
Charges
|
||||
|
||||
1 0.000000
|
||||
2 0.000000
|
||||
3 0.000000
|
||||
4 0.100000
|
||||
5 0.000000
|
||||
6 0.000000
|
||||
7 0.000000
|
||||
8 0.000000
|
||||
9 0.000000
|
||||
10 0.000000
|
||||
11 0.000000
|
||||
12 0.000000
|
||||
13 0.000000
|
||||
14 0.000000
|
||||
15 -0.025000
|
||||
16 -0.025000
|
||||
17 0.000000
|
||||
18 0.000000
|
||||
19 0.000000
|
||||
20 0.000000
|
||||
21 0.000000
|
||||
22 0.000000
|
||||
23 0.000000
|
||||
24 0.000000
|
||||
25 0.000000
|
||||
26 0.000000
|
||||
27 0.000000
|
||||
28 0.000000
|
||||
29 0.000000
|
||||
30 0.000000
|
||||
31 0.000000
|
||||
32 0.000000
|
||||
33 0.000000
|
||||
34 0.000000
|
||||
35 0.100000
|
||||
36 0.000000
|
||||
37 0.000000
|
||||
38 0.000000
|
||||
39 0.000000
|
||||
40 0.000000
|
||||
41 0.000000
|
||||
42 0.000000
|
||||
|
||||
Molecules
|
||||
|
||||
1 1
|
||||
2 1
|
||||
3 1
|
||||
4 1
|
||||
5 1
|
||||
6 1
|
||||
7 1
|
||||
8 1
|
||||
9 1
|
||||
10 1
|
||||
11 1
|
||||
12 1
|
||||
13 1
|
||||
14 1
|
||||
15 1
|
||||
16 1
|
||||
17 1
|
||||
18 1
|
||||
19 1
|
||||
20 1
|
||||
21 1
|
||||
22 1
|
||||
23 1
|
||||
24 1
|
||||
25 1
|
||||
26 1
|
||||
27 1
|
||||
28 1
|
||||
29 1
|
||||
30 1
|
||||
31 1
|
||||
32 1
|
||||
33 1
|
||||
34 1
|
||||
35 1
|
||||
36 1
|
||||
37 1
|
||||
38 1
|
||||
39 1
|
||||
40 1
|
||||
41 1
|
||||
42 1
|
||||
|
||||
Bonds
|
||||
|
||||
1 c2-hc 1 8
|
||||
2 c2-c3 1 2
|
||||
3 c2-hc 1 7
|
||||
4 c2-na 1 15
|
||||
5 c2-c3 3 2
|
||||
6 c3-hc 2 9
|
||||
7 c3-oc 2 4
|
||||
8 c2-oc 3 6
|
||||
9 c2-hc 3 10
|
||||
10 c2-hc 3 11
|
||||
11 oc-ho 4 25
|
||||
12 cp-oc 6 5
|
||||
13 c2-na 13 12
|
||||
14 c2-na 18 12
|
||||
15 na-hn 12 19
|
||||
16 c2-c2 13 14
|
||||
17 c2-hc 13 20
|
||||
18 c2-hc 13 21
|
||||
19 c2-na 14 15
|
||||
20 c2-hc 14 22
|
||||
21 c2-hc 14 23
|
||||
22 na-hn 15 24
|
||||
23 c2-na 32 15
|
||||
24 c2-na 17 16
|
||||
25 na-hn 16 26
|
||||
26 na-hn 16 27
|
||||
27 c2-c2 17 18
|
||||
28 c2-hc 17 28
|
||||
29 c2-hc 17 29
|
||||
30 c2-hc 18 30
|
||||
31 c2-hc 18 31
|
||||
32 c2-hc 32 39
|
||||
33 c2-c3 32 33
|
||||
34 c2-hc 32 38
|
||||
35 c3-oc 33 35
|
||||
36 c2-c3 34 33
|
||||
37 c3-hc 33 40
|
||||
38 c2-oc 34 37
|
||||
39 c2-hc 34 41
|
||||
40 c2-hc 34 42
|
||||
41 cp-oc 37 36
|
||||
|
||||
Angles
|
||||
|
||||
1 c3-c2-hc 2 1 8
|
||||
2 hc-c2-hc 8 1 7
|
||||
3 hc-c2-na 8 1 15
|
||||
4 c3-c2-hc 2 1 7
|
||||
5 c3-c2-na 2 1 15
|
||||
6 hc-c2-na 7 1 15
|
||||
7 c2-c3-c2 1 2 3
|
||||
8 c2-c3-hc 1 2 9
|
||||
9 c2-c3-oc 1 2 4
|
||||
10 c2-c3-hc 3 2 9
|
||||
11 c2-c3-oc 3 2 4
|
||||
12 oc-c3-hc 4 2 9
|
||||
13 c3-c2-oc 2 3 6
|
||||
14 c3-c2-hc 2 3 10
|
||||
15 c3-c2-hc 2 3 11
|
||||
16 oc-c2-hc 6 3 10
|
||||
17 oc-c2-hc 6 3 11
|
||||
18 hc-c2-hc 10 3 11
|
||||
19 c3-oc-ho 2 4 25
|
||||
20 c2-oc-cp 3 6 5
|
||||
21 c2-na-c2 13 12 18
|
||||
22 c2-na-hn 13 12 19
|
||||
23 c2-na-hn 18 12 19
|
||||
24 c2-c2-na 14 13 12
|
||||
25 hc-c2-na 20 13 12
|
||||
26 hc-c2-na 21 13 12
|
||||
27 c2-c2-hc 14 13 20
|
||||
28 c2-c2-hc 14 13 21
|
||||
29 hc-c2-hc 20 13 21
|
||||
30 c2-c2-na 13 14 15
|
||||
31 c2-c2-hc 13 14 22
|
||||
32 c2-c2-hc 13 14 23
|
||||
33 hc-c2-na 22 14 15
|
||||
34 hc-c2-na 23 14 15
|
||||
35 hc-c2-hc 22 14 23
|
||||
36 c2-na-c2 1 15 14
|
||||
37 c2-na-hn 1 15 24
|
||||
38 c2-na-c2 1 15 32
|
||||
39 c2-na-hn 14 15 24
|
||||
40 c2-na-c2 14 15 32
|
||||
41 c2-na-hn 32 15 24
|
||||
42 c2-na-hn 17 16 26
|
||||
43 c2-na-hn 17 16 27
|
||||
44 hn-na-hn 26 16 27
|
||||
45 c2-c2-na 18 17 16
|
||||
46 hc-c2-na 28 17 16
|
||||
47 hc-c2-na 29 17 16
|
||||
48 c2-c2-hc 18 17 28
|
||||
49 c2-c2-hc 18 17 29
|
||||
50 hc-c2-hc 28 17 29
|
||||
51 c2-c2-na 17 18 12
|
||||
52 hc-c2-na 30 18 12
|
||||
53 hc-c2-na 31 18 12
|
||||
54 c2-c2-hc 17 18 30
|
||||
55 c2-c2-hc 17 18 31
|
||||
56 hc-c2-hc 30 18 31
|
||||
57 hc-c2-na 39 32 15
|
||||
58 c3-c2-na 33 32 15
|
||||
59 hc-c2-na 38 32 15
|
||||
60 c3-c2-hc 33 32 39
|
||||
61 hc-c2-hc 39 32 38
|
||||
62 c3-c2-hc 33 32 38
|
||||
63 c2-c3-oc 32 33 35
|
||||
64 c2-c3-c2 32 33 34
|
||||
65 c2-c3-hc 32 33 40
|
||||
66 c2-c3-oc 34 33 35
|
||||
67 oc-c3-hc 35 33 40
|
||||
68 c2-c3-hc 34 33 40
|
||||
69 c3-c2-oc 33 34 37
|
||||
70 c3-c2-hc 33 34 41
|
||||
71 c3-c2-hc 33 34 42
|
||||
72 oc-c2-hc 37 34 41
|
||||
73 oc-c2-hc 37 34 42
|
||||
74 hc-c2-hc 41 34 42
|
||||
75 c2-oc-cp 34 37 36
|
||||
|
||||
Dihedrals
|
||||
|
||||
1 hc-c2-c3-c2 8 1 2 3
|
||||
2 hc-c2-c3-hc 8 1 2 9
|
||||
3 hc-c2-c3-oc 8 1 2 4
|
||||
4 hc-c2-c3-c2 7 1 2 3
|
||||
5 hc-c2-c3-hc 7 1 2 9
|
||||
6 hc-c2-c3-oc 7 1 2 4
|
||||
7 na-c2-c3-c2 15 1 2 3
|
||||
8 na-c2-c3-hc 15 1 2 9
|
||||
9 na-c2-c3-oc 15 1 2 4
|
||||
10 hc-c2-na-c2 8 1 15 14
|
||||
11 hc-c2-na-hn 8 1 15 24
|
||||
12 hc-c2-na-c2 8 1 15 32
|
||||
13 c3-c2-na-c2 2 1 15 14
|
||||
14 c3-c2-na-hn 2 1 15 24
|
||||
15 c3-c2-na-c2 2 1 15 32
|
||||
16 hc-c2-na-c2 7 1 15 14
|
||||
17 hc-c2-na-hn 7 1 15 24
|
||||
18 hc-c2-na-c2 7 1 15 32
|
||||
19 oc-c2-c3-c2 6 3 2 1
|
||||
20 hc-c2-c3-c2 10 3 2 1
|
||||
21 hc-c2-c3-c2 11 3 2 1
|
||||
22 oc-c2-c3-hc 6 3 2 9
|
||||
23 hc-c2-c3-hc 10 3 2 9
|
||||
24 hc-c2-c3-hc 11 3 2 9
|
||||
25 oc-c2-c3-oc 6 3 2 4
|
||||
26 hc-c2-c3-oc 10 3 2 4
|
||||
27 hc-c2-c3-oc 11 3 2 4
|
||||
28 c2-c3-oc-ho 1 2 4 25
|
||||
29 c2-c3-oc-ho 3 2 4 25
|
||||
30 hc-c3-oc-ho 9 2 4 25
|
||||
31 c3-c2-oc-cp 2 3 6 5
|
||||
32 hc-c2-oc-cp 10 3 6 5
|
||||
33 hc-c2-oc-cp 11 3 6 5
|
||||
34 c2-c2-na-c2 14 13 12 18
|
||||
35 hc-c2-na-c2 20 13 12 18
|
||||
36 hc-c2-na-c2 21 13 12 18
|
||||
37 c2-c2-na-hn 14 13 12 19
|
||||
38 hc-c2-na-hn 20 13 12 19
|
||||
39 hc-c2-na-hn 21 13 12 19
|
||||
40 c2-c2-na-c2 17 18 12 13
|
||||
41 hc-c2-na-c2 30 18 12 13
|
||||
42 hc-c2-na-c2 31 18 12 13
|
||||
43 c2-c2-na-hn 17 18 12 19
|
||||
44 hc-c2-na-hn 30 18 12 19
|
||||
45 hc-c2-na-hn 31 18 12 19
|
||||
46 na-c2-c2-na 12 13 14 15
|
||||
47 hc-c2-c2-na 22 14 13 12
|
||||
48 hc-c2-c2-na 23 14 13 12
|
||||
49 hc-c2-c2-na 20 13 14 15
|
||||
50 hc-c2-c2-hc 20 13 14 22
|
||||
51 hc-c2-c2-hc 20 13 14 23
|
||||
52 hc-c2-c2-na 21 13 14 15
|
||||
53 hc-c2-c2-hc 21 13 14 22
|
||||
54 hc-c2-c2-hc 21 13 14 23
|
||||
55 c2-c2-na-c2 13 14 15 1
|
||||
56 c2-c2-na-hn 13 14 15 24
|
||||
57 c2-c2-na-c2 13 14 15 32
|
||||
58 hc-c2-na-c2 22 14 15 1
|
||||
59 hc-c2-na-hn 22 14 15 24
|
||||
60 hc-c2-na-c2 22 14 15 32
|
||||
61 hc-c2-na-c2 23 14 15 1
|
||||
62 hc-c2-na-hn 23 14 15 24
|
||||
63 hc-c2-na-c2 23 14 15 32
|
||||
64 hc-c2-na-c2 39 32 15 1
|
||||
65 c3-c2-na-c2 33 32 15 1
|
||||
66 hc-c2-na-c2 38 32 15 1
|
||||
67 hc-c2-na-c2 39 32 15 14
|
||||
68 c3-c2-na-c2 33 32 15 14
|
||||
69 hc-c2-na-c2 38 32 15 14
|
||||
70 hc-c2-na-hn 39 32 15 24
|
||||
71 c3-c2-na-hn 33 32 15 24
|
||||
72 hc-c2-na-hn 38 32 15 24
|
||||
73 c2-c2-na-hn 18 17 16 26
|
||||
74 hc-c2-na-hn 28 17 16 26
|
||||
75 hc-c2-na-hn 29 17 16 26
|
||||
76 c2-c2-na-hn 18 17 16 27
|
||||
77 hc-c2-na-hn 28 17 16 27
|
||||
78 hc-c2-na-hn 29 17 16 27
|
||||
79 na-c2-c2-na 16 17 18 12
|
||||
80 hc-c2-c2-na 30 18 17 16
|
||||
81 hc-c2-c2-na 31 18 17 16
|
||||
82 hc-c2-c2-na 28 17 18 12
|
||||
83 hc-c2-c2-hc 28 17 18 30
|
||||
84 hc-c2-c2-hc 28 17 18 31
|
||||
85 hc-c2-c2-na 29 17 18 12
|
||||
86 hc-c2-c2-hc 29 17 18 30
|
||||
87 hc-c2-c2-hc 29 17 18 31
|
||||
88 na-c2-c3-oc 15 32 33 35
|
||||
89 na-c2-c3-c2 15 32 33 34
|
||||
90 na-c2-c3-hc 15 32 33 40
|
||||
91 hc-c2-c3-oc 39 32 33 35
|
||||
92 hc-c2-c3-c2 39 32 33 34
|
||||
93 hc-c2-c3-hc 39 32 33 40
|
||||
94 hc-c2-c3-oc 38 32 33 35
|
||||
95 hc-c2-c3-c2 38 32 33 34
|
||||
96 hc-c2-c3-hc 38 32 33 40
|
||||
97 oc-c2-c3-c2 37 34 33 32
|
||||
98 hc-c2-c3-c2 41 34 33 32
|
||||
99 hc-c2-c3-c2 42 34 33 32
|
||||
100 oc-c2-c3-oc 37 34 33 35
|
||||
101 hc-c2-c3-oc 41 34 33 35
|
||||
102 hc-c2-c3-oc 42 34 33 35
|
||||
103 oc-c2-c3-hc 37 34 33 40
|
||||
104 hc-c2-c3-hc 41 34 33 40
|
||||
105 hc-c2-c3-hc 42 34 33 40
|
||||
106 c3-c2-oc-cp 33 34 37 36
|
||||
107 hc-c2-oc-cp 41 34 37 36
|
||||
108 hc-c2-oc-cp 42 34 37 36
|
||||
|
||||
Impropers
|
||||
|
||||
1 c2-na-c2-hn 13 12 18 19
|
||||
2 c2-na-hn-hn 17 16 26 27
|
||||
@ -1,407 +0,0 @@
|
||||
rxn2_stp1_pre
|
||||
|
||||
42 atoms
|
||||
41 bonds
|
||||
73 angles
|
||||
96 dihedrals
|
||||
43 impropers
|
||||
|
||||
Types
|
||||
|
||||
1 1
|
||||
2 6
|
||||
3 1
|
||||
4 7
|
||||
5 4
|
||||
6 7
|
||||
7 8
|
||||
8 8
|
||||
9 8
|
||||
10 8
|
||||
11 8
|
||||
12 9
|
||||
13 1
|
||||
14 1
|
||||
15 9
|
||||
16 9
|
||||
17 1
|
||||
18 1
|
||||
19 10
|
||||
20 8
|
||||
21 8
|
||||
22 8
|
||||
23 8
|
||||
24 10
|
||||
25 11
|
||||
26 10
|
||||
27 10
|
||||
28 8
|
||||
29 8
|
||||
30 8
|
||||
31 8
|
||||
32 2
|
||||
33 2
|
||||
34 1
|
||||
35 3
|
||||
36 4
|
||||
37 7
|
||||
38 8
|
||||
39 8
|
||||
40 8
|
||||
41 8
|
||||
42 8
|
||||
|
||||
Charges
|
||||
|
||||
1 0.000000
|
||||
2 0.000000
|
||||
3 0.000000
|
||||
4 0.100000
|
||||
5 0.000000
|
||||
6 0.000000
|
||||
7 0.000000
|
||||
8 0.000000
|
||||
9 0.000000
|
||||
10 0.000000
|
||||
11 0.000000
|
||||
12 0.000000
|
||||
13 0.000000
|
||||
14 0.000000
|
||||
15 -0.025000
|
||||
16 -0.025000
|
||||
17 0.000000
|
||||
18 0.000000
|
||||
19 0.000000
|
||||
20 0.000000
|
||||
21 0.000000
|
||||
22 0.000000
|
||||
23 0.000000
|
||||
24 0.000000
|
||||
25 0.000000
|
||||
26 0.000000
|
||||
27 0.000000
|
||||
28 0.000000
|
||||
29 0.000000
|
||||
30 0.000000
|
||||
31 0.000000
|
||||
32 0.000000
|
||||
33 0.000000
|
||||
34 0.000000
|
||||
35 0.100000
|
||||
36 0.000000
|
||||
37 0.000000
|
||||
38 0.000000
|
||||
39 0.000000
|
||||
40 0.000000
|
||||
41 0.000000
|
||||
42 0.000000
|
||||
|
||||
Coords
|
||||
|
||||
1 19.846411 9.569080 -1.229960
|
||||
2 21.168550 9.331390 -0.418120
|
||||
3 21.253010 8.067940 0.460720
|
||||
4 21.330839 10.304280 -0.253340
|
||||
5 21.891689 5.906200 0.464150
|
||||
6 21.818470 6.999870 -0.296270
|
||||
7 19.931601 10.026600 -2.215510
|
||||
8 19.051279 8.828540 -1.132880
|
||||
9 22.228800 9.293580 -0.665280
|
||||
10 21.880541 8.270810 1.328060
|
||||
11 20.253151 7.789050 0.792640
|
||||
12 16.072720 12.338940 -0.174630
|
||||
13 16.557051 11.130580 0.587500
|
||||
14 18.074381 10.998730 0.366590
|
||||
15 18.354031 10.832100 -1.107140
|
||||
16 14.920880 15.018100 -0.201130
|
||||
17 16.390551 14.791140 -0.461060
|
||||
18 16.852989 13.538490 0.304530
|
||||
19 16.264271 12.190330 -1.257620
|
||||
20 16.025061 10.195290 0.210910
|
||||
21 16.346741 11.269890 1.698950
|
||||
22 18.466690 10.092460 0.935470
|
||||
23 18.592319 11.941150 0.745170
|
||||
24 17.213690 10.780300 -1.896260
|
||||
25 20.881861 11.302060 -0.773030
|
||||
26 14.344180 14.136430 -0.550280
|
||||
27 14.583670 15.922830 -0.748110
|
||||
28 16.984310 15.696060 -0.103470
|
||||
29 16.562460 14.639560 -1.577590
|
||||
30 16.674610 13.686010 1.420370
|
||||
31 17.964001 13.363150 0.117750
|
||||
32 18.703360 9.118830 -4.174240
|
||||
33 18.099751 8.263650 -5.343000
|
||||
34 19.081829 7.609610 -6.334180
|
||||
35 17.971729 9.827680 -5.367080
|
||||
36 20.263880 5.733600 -6.736780
|
||||
37 19.414030 6.299980 -5.878960
|
||||
38 18.194740 9.091640 -3.210950
|
||||
39 19.788940 9.208560 -4.119640
|
||||
40 17.399309 7.432220 -5.407800
|
||||
41 18.616249 7.545570 -7.316910
|
||||
42 19.987049 8.212500 -6.399400
|
||||
|
||||
Bonds
|
||||
|
||||
1 1 1 8
|
||||
2 16 1 2
|
||||
3 1 1 7
|
||||
4 13 1 15
|
||||
5 16 3 2
|
||||
6 12 2 9
|
||||
7 17 2 4
|
||||
8 3 3 6
|
||||
9 1 3 10
|
||||
10 1 3 11
|
||||
11 18 4 25
|
||||
12 8 6 5
|
||||
13 13 13 12
|
||||
14 13 18 12
|
||||
15 14 12 19
|
||||
16 15 13 14
|
||||
17 1 13 20
|
||||
18 1 13 21
|
||||
19 13 14 15
|
||||
20 1 14 22
|
||||
21 1 14 23
|
||||
22 14 15 24
|
||||
23 13 17 16
|
||||
24 14 16 26
|
||||
25 14 16 27
|
||||
26 15 17 18
|
||||
27 1 17 28
|
||||
28 1 17 29
|
||||
29 1 18 30
|
||||
30 1 18 31
|
||||
31 6 39 32
|
||||
32 4 32 35
|
||||
33 5 32 33
|
||||
34 6 38 32
|
||||
35 4 33 35
|
||||
36 2 34 33
|
||||
37 6 40 33
|
||||
38 3 34 37
|
||||
39 1 34 41
|
||||
40 1 34 42
|
||||
41 8 37 36
|
||||
|
||||
Angles
|
||||
|
||||
1 30 2 1 8
|
||||
2 2 8 1 7
|
||||
3 26 8 1 15
|
||||
4 30 2 1 7
|
||||
5 31 2 1 15
|
||||
6 26 7 1 15
|
||||
7 32 1 2 3
|
||||
8 33 1 2 9
|
||||
9 34 1 2 4
|
||||
10 33 3 2 9
|
||||
11 34 3 2 4
|
||||
12 35 4 2 9
|
||||
13 36 2 3 6
|
||||
14 30 2 3 10
|
||||
15 30 2 3 11
|
||||
16 3 6 3 10
|
||||
17 3 6 3 11
|
||||
18 2 10 3 11
|
||||
19 37 2 4 25
|
||||
20 22 3 6 5
|
||||
21 23 13 12 18
|
||||
22 24 13 12 19
|
||||
23 24 18 12 19
|
||||
24 25 14 13 12
|
||||
25 26 20 13 12
|
||||
26 26 21 13 12
|
||||
27 27 14 13 20
|
||||
28 27 14 13 21
|
||||
29 2 20 13 21
|
||||
30 25 13 14 15
|
||||
31 27 13 14 22
|
||||
32 27 13 14 23
|
||||
33 26 22 14 15
|
||||
34 26 23 14 15
|
||||
35 2 22 14 23
|
||||
36 23 1 15 14
|
||||
37 24 1 15 24
|
||||
38 24 14 15 24
|
||||
39 24 17 16 26
|
||||
40 24 17 16 27
|
||||
41 28 26 16 27
|
||||
42 25 18 17 16
|
||||
43 26 28 17 16
|
||||
44 26 29 17 16
|
||||
45 27 18 17 28
|
||||
46 27 18 17 29
|
||||
47 2 28 17 29
|
||||
48 25 17 18 12
|
||||
49 26 30 18 12
|
||||
50 26 31 18 12
|
||||
51 27 17 18 30
|
||||
52 27 17 18 31
|
||||
53 2 30 18 31
|
||||
54 38 39 32 35
|
||||
55 39 39 32 33
|
||||
56 11 39 32 38
|
||||
57 8 33 32 35
|
||||
58 38 38 32 35
|
||||
59 39 38 32 33
|
||||
60 8 32 33 35
|
||||
61 6 34 33 32
|
||||
62 39 40 33 32
|
||||
63 5 34 33 35
|
||||
64 38 40 33 35
|
||||
65 7 34 33 40
|
||||
66 40 37 34 33
|
||||
67 41 41 34 33
|
||||
68 41 42 34 33
|
||||
69 3 37 34 41
|
||||
70 3 37 34 42
|
||||
71 2 41 34 42
|
||||
72 12 32 35 33
|
||||
73 22 34 37 36
|
||||
|
||||
Dihedrals
|
||||
|
||||
1 40 8 1 2 3
|
||||
2 41 8 1 2 9
|
||||
3 42 8 1 2 4
|
||||
4 40 7 1 2 3
|
||||
5 41 7 1 2 9
|
||||
6 42 7 1 2 4
|
||||
7 43 15 1 2 3
|
||||
8 44 15 1 2 9
|
||||
9 45 15 1 2 4
|
||||
10 28 8 1 15 14
|
||||
11 30 8 1 15 24
|
||||
12 46 2 1 15 14
|
||||
13 47 2 1 15 24
|
||||
14 28 7 1 15 14
|
||||
15 30 7 1 15 24
|
||||
16 48 6 3 2 1
|
||||
17 40 10 3 2 1
|
||||
18 40 11 3 2 1
|
||||
19 49 6 3 2 9
|
||||
20 41 10 3 2 9
|
||||
21 41 11 3 2 9
|
||||
22 50 6 3 2 4
|
||||
23 42 10 3 2 4
|
||||
24 42 11 3 2 4
|
||||
25 52 1 2 4 25
|
||||
26 52 3 2 4 25
|
||||
27 53 9 2 4 25
|
||||
28 51 2 3 6 5
|
||||
29 7 10 3 6 5
|
||||
30 7 11 3 6 5
|
||||
31 27 14 13 12 18
|
||||
32 28 20 13 12 18
|
||||
33 28 21 13 12 18
|
||||
34 29 14 13 12 19
|
||||
35 30 20 13 12 19
|
||||
36 30 21 13 12 19
|
||||
37 27 17 18 12 13
|
||||
38 28 30 18 12 13
|
||||
39 28 31 18 12 13
|
||||
40 29 17 18 12 19
|
||||
41 30 30 18 12 19
|
||||
42 30 31 18 12 19
|
||||
43 31 12 13 14 15
|
||||
44 32 22 14 13 12
|
||||
45 32 23 14 13 12
|
||||
46 32 20 13 14 15
|
||||
47 33 20 13 14 22
|
||||
48 33 20 13 14 23
|
||||
49 32 21 13 14 15
|
||||
50 33 21 13 14 22
|
||||
51 33 21 13 14 23
|
||||
52 27 13 14 15 1
|
||||
53 29 13 14 15 24
|
||||
54 28 22 14 15 1
|
||||
55 30 22 14 15 24
|
||||
56 28 23 14 15 1
|
||||
57 30 23 14 15 24
|
||||
58 29 18 17 16 26
|
||||
59 30 28 17 16 26
|
||||
60 30 29 17 16 26
|
||||
61 29 18 17 16 27
|
||||
62 30 28 17 16 27
|
||||
63 30 29 17 16 27
|
||||
64 31 16 17 18 12
|
||||
65 32 30 18 17 16
|
||||
66 32 31 18 17 16
|
||||
67 32 28 17 18 12
|
||||
68 33 28 17 18 30
|
||||
69 33 28 17 18 31
|
||||
70 32 29 17 18 12
|
||||
71 33 29 17 18 30
|
||||
72 33 29 17 18 31
|
||||
73 10 39 32 35 33
|
||||
74 10 38 32 35 33
|
||||
75 54 39 32 33 35
|
||||
76 12 34 33 32 39
|
||||
77 14 39 32 33 40
|
||||
78 11 34 33 32 35
|
||||
79 54 40 33 32 35
|
||||
80 54 38 32 33 35
|
||||
81 12 34 33 32 38
|
||||
82 14 38 32 33 40
|
||||
83 9 34 33 35 32
|
||||
84 10 40 33 35 32
|
||||
85 5 37 34 33 32
|
||||
86 2 41 34 33 32
|
||||
87 2 42 34 33 32
|
||||
88 4 37 34 33 35
|
||||
89 1 41 34 33 35
|
||||
90 1 42 34 33 35
|
||||
91 6 37 34 33 40
|
||||
92 3 41 34 33 40
|
||||
93 3 42 34 33 40
|
||||
94 8 33 34 37 36
|
||||
95 7 41 34 37 36
|
||||
96 7 42 34 37 36
|
||||
|
||||
Impropers
|
||||
|
||||
1 4 13 12 18 19
|
||||
2 4 1 15 14 24
|
||||
3 5 17 16 26 27
|
||||
4 1 2 1 8 7
|
||||
5 1 2 1 8 15
|
||||
6 1 8 1 7 15
|
||||
7 1 2 1 7 15
|
||||
8 1 1 2 3 9
|
||||
9 1 1 2 3 4
|
||||
10 1 1 2 4 9
|
||||
11 1 3 2 4 9
|
||||
12 1 2 3 6 10
|
||||
13 1 2 3 6 11
|
||||
14 1 2 3 10 11
|
||||
15 1 6 3 10 11
|
||||
16 1 14 13 20 12
|
||||
17 1 14 13 21 12
|
||||
18 1 20 13 21 12
|
||||
19 1 14 13 20 21
|
||||
20 1 13 14 22 15
|
||||
21 1 13 14 23 15
|
||||
22 1 13 14 22 23
|
||||
23 1 22 14 23 15
|
||||
24 1 18 17 28 16
|
||||
25 1 18 17 29 16
|
||||
26 1 28 17 29 16
|
||||
27 1 18 17 28 29
|
||||
28 1 17 18 30 12
|
||||
29 1 17 18 31 12
|
||||
30 1 30 18 31 12
|
||||
31 1 17 18 30 31
|
||||
32 1 39 32 33 35
|
||||
33 1 39 32 38 35
|
||||
34 1 39 32 38 33
|
||||
35 1 38 32 33 35
|
||||
36 1 34 33 32 35
|
||||
37 1 40 33 32 35
|
||||
38 1 34 33 40 32
|
||||
39 1 34 33 40 35
|
||||
40 1 37 34 41 33
|
||||
41 1 37 34 42 33
|
||||
42 1 41 34 42 33
|
||||
43 1 37 34 41 42
|
||||
@ -0,0 +1,412 @@
|
||||
rxn2_stp1_pre
|
||||
|
||||
42 atoms
|
||||
41 bonds
|
||||
73 angles
|
||||
96 dihedrals
|
||||
3 impropers
|
||||
|
||||
Coords
|
||||
|
||||
1 19.846410751 9.569080353 -1.229959965
|
||||
2 21.168550491 9.331390381 -0.418119997
|
||||
3 21.253009796 8.067939758 0.460720003
|
||||
4 21.330839157 10.304280281 -0.253340006
|
||||
5 21.891689301 5.906199932 0.464150012
|
||||
6 21.818470001 6.999869823 -0.296270013
|
||||
7 19.931600571 10.026599884 -2.215509892
|
||||
8 19.051279068 8.828539848 -1.132879972
|
||||
9 22.228799820 9.293580055 -0.665279984
|
||||
10 21.880540848 8.270810127 1.328060031
|
||||
11 20.253150940 7.789050102 0.792639971
|
||||
12 16.072719574 12.338939667 -0.174630001
|
||||
13 16.557050705 11.130579948 0.587499976
|
||||
14 18.074380875 10.998729706 0.366589993
|
||||
15 18.354030609 10.832099915 -1.107139945
|
||||
16 14.920880318 15.018099785 -0.201130003
|
||||
17 16.390550613 14.791139603 -0.461059988
|
||||
18 16.852989197 13.538490295 0.304529995
|
||||
19 16.264270782 12.190329552 -1.257619977
|
||||
20 16.025060654 10.195289612 0.210910007
|
||||
21 16.346740723 11.269889832 1.698950052
|
||||
22 18.466690063 10.092459679 0.935469985
|
||||
23 18.592319489 11.941149712 0.745169997
|
||||
24 17.213689804 10.780300140 -1.896260023
|
||||
25 20.881860733 11.302060127 -0.773029983
|
||||
26 14.344180107 14.136429787 -0.550279975
|
||||
27 14.583669662 15.922829628 -0.748109996
|
||||
28 16.984310150 15.696060181 -0.103469998
|
||||
29 16.562459946 14.639559746 -1.577589989
|
||||
30 16.674610138 13.686010361 1.420369983
|
||||
31 17.964000702 13.363149643 0.117749996
|
||||
32 18.703359604 9.118829727 -4.174240112
|
||||
33 18.099750519 8.263649940 -5.342999935
|
||||
34 19.081829071 7.609610081 -6.334179878
|
||||
35 17.971729279 9.827679634 -5.367080212
|
||||
36 20.263879776 5.733600140 -6.736780167
|
||||
37 19.414030075 6.299980164 -5.878960133
|
||||
38 18.194740295 9.091640472 -3.210949898
|
||||
39 19.788940430 9.208559990 -4.119639874
|
||||
40 17.399309158 7.432219982 -5.407800198
|
||||
41 18.616249084 7.545569897 -7.316909790
|
||||
42 19.987049103 8.212499619 -6.399400234
|
||||
|
||||
Types
|
||||
|
||||
1 c2
|
||||
2 c3
|
||||
3 c2
|
||||
4 oc
|
||||
5 cp
|
||||
6 oc
|
||||
7 hc
|
||||
8 hc
|
||||
9 hc
|
||||
10 hc
|
||||
11 hc
|
||||
12 na
|
||||
13 c2
|
||||
14 c2
|
||||
15 na
|
||||
16 na
|
||||
17 c2
|
||||
18 c2
|
||||
19 hn
|
||||
20 hc
|
||||
21 hc
|
||||
22 hc
|
||||
23 hc
|
||||
24 hn
|
||||
25 ho
|
||||
26 hn
|
||||
27 hn
|
||||
28 hc
|
||||
29 hc
|
||||
30 hc
|
||||
31 hc
|
||||
32 c3m
|
||||
33 c3m
|
||||
34 c2
|
||||
35 o3e
|
||||
36 cp
|
||||
37 oc
|
||||
38 hc
|
||||
39 hc
|
||||
40 hc
|
||||
41 hc
|
||||
42 hc
|
||||
|
||||
Charges
|
||||
|
||||
1 0.000000
|
||||
2 0.000000
|
||||
3 0.000000
|
||||
4 0.100000
|
||||
5 0.000000
|
||||
6 0.000000
|
||||
7 0.000000
|
||||
8 0.000000
|
||||
9 0.000000
|
||||
10 0.000000
|
||||
11 0.000000
|
||||
12 0.000000
|
||||
13 0.000000
|
||||
14 0.000000
|
||||
15 -0.025000
|
||||
16 -0.025000
|
||||
17 0.000000
|
||||
18 0.000000
|
||||
19 0.000000
|
||||
20 0.000000
|
||||
21 0.000000
|
||||
22 0.000000
|
||||
23 0.000000
|
||||
24 0.000000
|
||||
25 0.000000
|
||||
26 0.000000
|
||||
27 0.000000
|
||||
28 0.000000
|
||||
29 0.000000
|
||||
30 0.000000
|
||||
31 0.000000
|
||||
32 0.000000
|
||||
33 0.000000
|
||||
34 0.000000
|
||||
35 0.100000
|
||||
36 0.000000
|
||||
37 0.000000
|
||||
38 0.000000
|
||||
39 0.000000
|
||||
40 0.000000
|
||||
41 0.000000
|
||||
42 0.000000
|
||||
|
||||
Molecules
|
||||
|
||||
1 1
|
||||
2 1
|
||||
3 1
|
||||
4 1
|
||||
5 1
|
||||
6 1
|
||||
7 1
|
||||
8 1
|
||||
9 1
|
||||
10 1
|
||||
11 1
|
||||
12 1
|
||||
13 1
|
||||
14 1
|
||||
15 1
|
||||
16 1
|
||||
17 1
|
||||
18 1
|
||||
19 1
|
||||
20 1
|
||||
21 1
|
||||
22 1
|
||||
23 1
|
||||
24 1
|
||||
25 1
|
||||
26 1
|
||||
27 1
|
||||
28 1
|
||||
29 1
|
||||
30 1
|
||||
31 1
|
||||
32 1
|
||||
33 1
|
||||
34 1
|
||||
35 1
|
||||
36 1
|
||||
37 1
|
||||
38 1
|
||||
39 1
|
||||
40 1
|
||||
41 1
|
||||
42 1
|
||||
|
||||
Bonds
|
||||
|
||||
1 c2-hc 1 8
|
||||
2 c2-c3 1 2
|
||||
3 c2-hc 1 7
|
||||
4 c2-na 1 15
|
||||
5 c2-c3 3 2
|
||||
6 c3-hc 2 9
|
||||
7 c3-oc 2 4
|
||||
8 c2-oc 3 6
|
||||
9 c2-hc 3 10
|
||||
10 c2-hc 3 11
|
||||
11 oc-ho 4 25
|
||||
12 cp-oc 6 5
|
||||
13 c2-na 13 12
|
||||
14 c2-na 18 12
|
||||
15 na-hn 12 19
|
||||
16 c2-c2 13 14
|
||||
17 c2-hc 13 20
|
||||
18 c2-hc 13 21
|
||||
19 c2-na 14 15
|
||||
20 c2-hc 14 22
|
||||
21 c2-hc 14 23
|
||||
22 na-hn 15 24
|
||||
23 c2-na 17 16
|
||||
24 na-hn 16 26
|
||||
25 na-hn 16 27
|
||||
26 c2-c2 17 18
|
||||
27 c2-hc 17 28
|
||||
28 c2-hc 17 29
|
||||
29 c2-hc 18 30
|
||||
30 c2-hc 18 31
|
||||
31 c3m-hc 39 32
|
||||
32 c3m-o3e 32 35
|
||||
33 c3m-c3m 32 33
|
||||
34 c3m-hc 38 32
|
||||
35 c3m-o3e 33 35
|
||||
36 c3m-c2 34 33
|
||||
37 c3m-hc 40 33
|
||||
38 c2-oc 34 37
|
||||
39 c2-hc 34 41
|
||||
40 c2-hc 34 42
|
||||
41 cp-oc 37 36
|
||||
|
||||
Angles
|
||||
|
||||
1 c3-c2-hc 2 1 8
|
||||
2 hc-c2-hc 8 1 7
|
||||
3 hc-c2-na 8 1 15
|
||||
4 c3-c2-hc 2 1 7
|
||||
5 c3-c2-na 2 1 15
|
||||
6 hc-c2-na 7 1 15
|
||||
7 c2-c3-c2 1 2 3
|
||||
8 c2-c3-hc 1 2 9
|
||||
9 c2-c3-oc 1 2 4
|
||||
10 c2-c3-hc 3 2 9
|
||||
11 c2-c3-oc 3 2 4
|
||||
12 oc-c3-hc 4 2 9
|
||||
13 c3-c2-oc 2 3 6
|
||||
14 c3-c2-hc 2 3 10
|
||||
15 c3-c2-hc 2 3 11
|
||||
16 oc-c2-hc 6 3 10
|
||||
17 oc-c2-hc 6 3 11
|
||||
18 hc-c2-hc 10 3 11
|
||||
19 c3-oc-ho 2 4 25
|
||||
20 c2-oc-cp 3 6 5
|
||||
21 c2-na-c2 13 12 18
|
||||
22 c2-na-hn 13 12 19
|
||||
23 c2-na-hn 18 12 19
|
||||
24 c2-c2-na 14 13 12
|
||||
25 hc-c2-na 20 13 12
|
||||
26 hc-c2-na 21 13 12
|
||||
27 c2-c2-hc 14 13 20
|
||||
28 c2-c2-hc 14 13 21
|
||||
29 hc-c2-hc 20 13 21
|
||||
30 c2-c2-na 13 14 15
|
||||
31 c2-c2-hc 13 14 22
|
||||
32 c2-c2-hc 13 14 23
|
||||
33 hc-c2-na 22 14 15
|
||||
34 hc-c2-na 23 14 15
|
||||
35 hc-c2-hc 22 14 23
|
||||
36 c2-na-c2 1 15 14
|
||||
37 c2-na-hn 1 15 24
|
||||
38 c2-na-hn 14 15 24
|
||||
39 c2-na-hn 17 16 26
|
||||
40 c2-na-hn 17 16 27
|
||||
41 hn-na-hn 26 16 27
|
||||
42 c2-c2-na 18 17 16
|
||||
43 hc-c2-na 28 17 16
|
||||
44 hc-c2-na 29 17 16
|
||||
45 c2-c2-hc 18 17 28
|
||||
46 c2-c2-hc 18 17 29
|
||||
47 hc-c2-hc 28 17 29
|
||||
48 c2-c2-na 17 18 12
|
||||
49 hc-c2-na 30 18 12
|
||||
50 hc-c2-na 31 18 12
|
||||
51 c2-c2-hc 17 18 30
|
||||
52 c2-c2-hc 17 18 31
|
||||
53 hc-c2-hc 30 18 31
|
||||
54 hc-c3m-o3e 39 32 35
|
||||
55 hc-c3m-c3m 39 32 33
|
||||
56 hc-c3m-hc 39 32 38
|
||||
57 c3m-c3m-o3e 33 32 35
|
||||
58 hc-c3m-o3e 38 32 35
|
||||
59 hc-c3m-c3m 38 32 33
|
||||
60 c3m-c3m-o3e 32 33 35
|
||||
61 c2-c3m-c3m 34 33 32
|
||||
62 hc-c3m-c3m 40 33 32
|
||||
63 c2-c3m-o3e 34 33 35
|
||||
64 hc-c3m-o3e 40 33 35
|
||||
65 c2-c3m-hc 34 33 40
|
||||
66 oc-c2-c3m 37 34 33
|
||||
67 hc-c2-c3m 41 34 33
|
||||
68 hc-c2-c3m 42 34 33
|
||||
69 oc-c2-hc 37 34 41
|
||||
70 oc-c2-hc 37 34 42
|
||||
71 hc-c2-hc 41 34 42
|
||||
72 c3m-o3e-c3m 32 35 33
|
||||
73 c2-oc-cp 34 37 36
|
||||
|
||||
Dihedrals
|
||||
|
||||
1 hc-c2-c3-c2 8 1 2 3
|
||||
2 hc-c2-c3-hc 8 1 2 9
|
||||
3 hc-c2-c3-oc 8 1 2 4
|
||||
4 hc-c2-c3-c2 7 1 2 3
|
||||
5 hc-c2-c3-hc 7 1 2 9
|
||||
6 hc-c2-c3-oc 7 1 2 4
|
||||
7 na-c2-c3-c2 15 1 2 3
|
||||
8 na-c2-c3-hc 15 1 2 9
|
||||
9 na-c2-c3-oc 15 1 2 4
|
||||
10 hc-c2-na-c2 8 1 15 14
|
||||
11 hc-c2-na-hn 8 1 15 24
|
||||
12 c3-c2-na-c2 2 1 15 14
|
||||
13 c3-c2-na-hn 2 1 15 24
|
||||
14 hc-c2-na-c2 7 1 15 14
|
||||
15 hc-c2-na-hn 7 1 15 24
|
||||
16 oc-c2-c3-c2 6 3 2 1
|
||||
17 hc-c2-c3-c2 10 3 2 1
|
||||
18 hc-c2-c3-c2 11 3 2 1
|
||||
19 oc-c2-c3-hc 6 3 2 9
|
||||
20 hc-c2-c3-hc 10 3 2 9
|
||||
21 hc-c2-c3-hc 11 3 2 9
|
||||
22 oc-c2-c3-oc 6 3 2 4
|
||||
23 hc-c2-c3-oc 10 3 2 4
|
||||
24 hc-c2-c3-oc 11 3 2 4
|
||||
25 c2-c3-oc-ho 1 2 4 25
|
||||
26 c2-c3-oc-ho 3 2 4 25
|
||||
27 hc-c3-oc-ho 9 2 4 25
|
||||
28 c3-c2-oc-cp 2 3 6 5
|
||||
29 hc-c2-oc-cp 10 3 6 5
|
||||
30 hc-c2-oc-cp 11 3 6 5
|
||||
31 c2-c2-na-c2 14 13 12 18
|
||||
32 hc-c2-na-c2 20 13 12 18
|
||||
33 hc-c2-na-c2 21 13 12 18
|
||||
34 c2-c2-na-hn 14 13 12 19
|
||||
35 hc-c2-na-hn 20 13 12 19
|
||||
36 hc-c2-na-hn 21 13 12 19
|
||||
37 c2-c2-na-c2 17 18 12 13
|
||||
38 hc-c2-na-c2 30 18 12 13
|
||||
39 hc-c2-na-c2 31 18 12 13
|
||||
40 c2-c2-na-hn 17 18 12 19
|
||||
41 hc-c2-na-hn 30 18 12 19
|
||||
42 hc-c2-na-hn 31 18 12 19
|
||||
43 na-c2-c2-na 12 13 14 15
|
||||
44 hc-c2-c2-na 22 14 13 12
|
||||
45 hc-c2-c2-na 23 14 13 12
|
||||
46 hc-c2-c2-na 20 13 14 15
|
||||
47 hc-c2-c2-hc 20 13 14 22
|
||||
48 hc-c2-c2-hc 20 13 14 23
|
||||
49 hc-c2-c2-na 21 13 14 15
|
||||
50 hc-c2-c2-hc 21 13 14 22
|
||||
51 hc-c2-c2-hc 21 13 14 23
|
||||
52 c2-c2-na-c2 13 14 15 1
|
||||
53 c2-c2-na-hn 13 14 15 24
|
||||
54 hc-c2-na-c2 22 14 15 1
|
||||
55 hc-c2-na-hn 22 14 15 24
|
||||
56 hc-c2-na-c2 23 14 15 1
|
||||
57 hc-c2-na-hn 23 14 15 24
|
||||
58 c2-c2-na-hn 18 17 16 26
|
||||
59 hc-c2-na-hn 28 17 16 26
|
||||
60 hc-c2-na-hn 29 17 16 26
|
||||
61 c2-c2-na-hn 18 17 16 27
|
||||
62 hc-c2-na-hn 28 17 16 27
|
||||
63 hc-c2-na-hn 29 17 16 27
|
||||
64 na-c2-c2-na 16 17 18 12
|
||||
65 hc-c2-c2-na 30 18 17 16
|
||||
66 hc-c2-c2-na 31 18 17 16
|
||||
67 hc-c2-c2-na 28 17 18 12
|
||||
68 hc-c2-c2-hc 28 17 18 30
|
||||
69 hc-c2-c2-hc 28 17 18 31
|
||||
70 hc-c2-c2-na 29 17 18 12
|
||||
71 hc-c2-c2-hc 29 17 18 30
|
||||
72 hc-c2-c2-hc 29 17 18 31
|
||||
73 hc-c3m-o3e-c3m 39 32 35 33
|
||||
74 hc-c3m-o3e-c3m 38 32 35 33
|
||||
75 hc-c3m-c3m-o3e 39 32 33 35
|
||||
76 c2-c3m-c3m-hc 34 33 32 39
|
||||
77 hc-c3m-c3m-hc 39 32 33 40
|
||||
78 c2-c3m-c3m-o3e 34 33 32 35
|
||||
79 hc-c3m-c3m-o3e 40 33 32 35
|
||||
80 hc-c3m-c3m-o3e 38 32 33 35
|
||||
81 c2-c3m-c3m-hc 34 33 32 38
|
||||
82 hc-c3m-c3m-hc 38 32 33 40
|
||||
83 c2-c3m-o3e-c3m 34 33 35 32
|
||||
84 hc-c3m-o3e-c3m 40 33 35 32
|
||||
85 oc-c2-c3m-c3m 37 34 33 32
|
||||
86 hc-c2-c3m-c3m 41 34 33 32
|
||||
87 hc-c2-c3m-c3m 42 34 33 32
|
||||
88 oc-c2-c3m-o3e 37 34 33 35
|
||||
89 hc-c2-c3m-o3e 41 34 33 35
|
||||
90 hc-c2-c3m-o3e 42 34 33 35
|
||||
91 oc-c2-c3m-hc 37 34 33 40
|
||||
92 hc-c2-c3m-hc 41 34 33 40
|
||||
93 hc-c2-c3m-hc 42 34 33 40
|
||||
94 c3m-c2-oc-cp 33 34 37 36
|
||||
95 hc-c2-oc-cp 41 34 37 36
|
||||
96 hc-c2-oc-cp 42 34 37 36
|
||||
|
||||
Impropers
|
||||
|
||||
1 c2-na-c2-hn 13 12 18 19
|
||||
2 c2-na-c2-hn 1 15 14 24
|
||||
3 c2-na-hn-hn 17 16 26 27
|
||||
@ -1,413 +0,0 @@
|
||||
rxn2_stp2_post
|
||||
|
||||
42 atoms
|
||||
41 bonds
|
||||
73 angles
|
||||
102 dihedrals
|
||||
43 impropers
|
||||
|
||||
Types
|
||||
|
||||
1 1
|
||||
2 2
|
||||
3 1
|
||||
4 7
|
||||
5 4
|
||||
6 7
|
||||
7 8
|
||||
8 8
|
||||
9 8
|
||||
10 8
|
||||
11 8
|
||||
12 9
|
||||
13 1
|
||||
14 1
|
||||
15 9
|
||||
16 9
|
||||
17 1
|
||||
18 1
|
||||
19 10
|
||||
20 8
|
||||
21 8
|
||||
22 8
|
||||
23 8
|
||||
24 11
|
||||
25 11
|
||||
26 10
|
||||
27 10
|
||||
28 8
|
||||
29 8
|
||||
30 8
|
||||
31 8
|
||||
32 1
|
||||
33 6
|
||||
34 1
|
||||
35 7
|
||||
36 4
|
||||
37 7
|
||||
38 8
|
||||
39 8
|
||||
40 8
|
||||
41 8
|
||||
42 8
|
||||
|
||||
Charges
|
||||
|
||||
1 0.000000
|
||||
2 0.000000
|
||||
3 0.000000
|
||||
4 0.100000
|
||||
5 0.000000
|
||||
6 0.000000
|
||||
7 0.000000
|
||||
8 0.000000
|
||||
9 0.000000
|
||||
10 0.000000
|
||||
11 0.000000
|
||||
12 0.000000
|
||||
13 0.000000
|
||||
14 0.000000
|
||||
15 -0.025000
|
||||
16 -0.025000
|
||||
17 0.000000
|
||||
18 0.000000
|
||||
19 0.000000
|
||||
20 0.000000
|
||||
21 0.000000
|
||||
22 0.000000
|
||||
23 0.000000
|
||||
24 0.000000
|
||||
25 0.000000
|
||||
26 0.000000
|
||||
27 0.000000
|
||||
28 0.000000
|
||||
29 0.000000
|
||||
30 0.000000
|
||||
31 0.000000
|
||||
32 0.000000
|
||||
33 0.000000
|
||||
34 0.000000
|
||||
35 0.100000
|
||||
36 0.000000
|
||||
37 0.000000
|
||||
38 0.000000
|
||||
39 0.000000
|
||||
40 0.000000
|
||||
41 0.000000
|
||||
42 0.000000
|
||||
|
||||
Coords
|
||||
|
||||
1 19.846411 9.569080 -1.229960
|
||||
2 21.168550 9.331390 -0.418120
|
||||
3 21.253010 8.067940 0.460720
|
||||
4 21.330839 10.304280 -0.253340
|
||||
5 21.891689 5.906200 0.464150
|
||||
6 21.818470 6.999870 -0.296270
|
||||
7 19.931601 10.026600 -2.215510
|
||||
8 19.051279 8.828540 -1.132880
|
||||
9 22.228800 9.293580 -0.665280
|
||||
10 21.880541 8.270810 1.328060
|
||||
11 20.253151 7.789050 0.792640
|
||||
12 16.072720 12.338940 -0.174630
|
||||
13 16.557051 11.130580 0.587500
|
||||
14 18.074381 10.998730 0.366590
|
||||
15 18.354031 10.832100 -1.107140
|
||||
16 14.920880 15.018100 -0.201130
|
||||
17 16.390551 14.791140 -0.461060
|
||||
18 16.852989 13.538490 0.304530
|
||||
19 16.264271 12.190330 -1.257620
|
||||
20 16.025061 10.195290 0.210910
|
||||
21 16.346741 11.269890 1.698950
|
||||
22 18.466690 10.092460 0.935470
|
||||
23 18.592319 11.941150 0.745170
|
||||
24 16.017490 9.805710 -4.329880
|
||||
25 20.881861 11.302060 -0.773030
|
||||
26 14.344180 14.136430 -0.550280
|
||||
27 14.583670 15.922830 -0.748110
|
||||
28 16.984310 15.696060 -0.103470
|
||||
29 16.562460 14.639560 -1.577590
|
||||
30 16.674610 13.686010 1.420370
|
||||
31 17.964001 13.363150 0.117750
|
||||
32 18.680189 9.134390 -4.183100
|
||||
33 18.099751 8.263650 -5.343000
|
||||
34 19.081829 7.609610 -6.334180
|
||||
35 17.971729 9.827680 -5.367080
|
||||
36 20.263880 5.733600 -6.736780
|
||||
37 19.414030 6.299980 -5.878960
|
||||
38 18.194740 9.091640 -3.210950
|
||||
39 19.788940 9.208560 -4.119640
|
||||
40 17.399309 7.432220 -5.407800
|
||||
41 18.616249 7.545570 -7.316910
|
||||
42 19.987049 8.212500 -6.399400
|
||||
|
||||
Bonds
|
||||
|
||||
1 1 1 8
|
||||
2 2 1 2
|
||||
3 1 1 7
|
||||
4 13 1 15
|
||||
5 2 3 2
|
||||
6 6 2 9
|
||||
7 19 2 4
|
||||
8 3 3 6
|
||||
9 1 3 10
|
||||
10 1 3 11
|
||||
11 18 4 25
|
||||
12 8 6 5
|
||||
13 13 13 12
|
||||
14 13 18 12
|
||||
15 14 12 19
|
||||
16 15 13 14
|
||||
17 1 13 20
|
||||
18 1 13 21
|
||||
19 13 14 15
|
||||
20 1 14 22
|
||||
21 1 14 23
|
||||
22 13 32 15
|
||||
23 13 17 16
|
||||
24 14 16 26
|
||||
25 14 16 27
|
||||
26 15 17 18
|
||||
27 1 17 28
|
||||
28 1 17 29
|
||||
29 1 18 30
|
||||
30 1 18 31
|
||||
31 18 35 24
|
||||
32 1 32 39
|
||||
33 16 32 33
|
||||
34 1 32 38
|
||||
35 17 35 33
|
||||
36 16 34 33
|
||||
37 12 40 33
|
||||
38 3 34 37
|
||||
39 1 34 41
|
||||
40 1 34 42
|
||||
41 8 37 36
|
||||
|
||||
Angles
|
||||
|
||||
1 1 2 1 8
|
||||
2 2 8 1 7
|
||||
3 26 8 1 15
|
||||
4 1 2 1 7
|
||||
5 42 2 1 15
|
||||
6 26 7 1 15
|
||||
7 43 1 2 3
|
||||
8 7 1 2 9
|
||||
9 44 1 2 4
|
||||
10 7 3 2 9
|
||||
11 44 3 2 4
|
||||
12 45 4 2 9
|
||||
13 4 2 3 6
|
||||
14 1 2 3 10
|
||||
15 1 2 3 11
|
||||
16 3 6 3 10
|
||||
17 3 6 3 11
|
||||
18 2 10 3 11
|
||||
19 46 2 4 25
|
||||
20 22 3 6 5
|
||||
21 23 13 12 18
|
||||
22 24 13 12 19
|
||||
23 24 18 12 19
|
||||
24 25 14 13 12
|
||||
25 26 20 13 12
|
||||
26 26 21 13 12
|
||||
27 27 14 13 20
|
||||
28 27 14 13 21
|
||||
29 2 20 13 21
|
||||
30 25 13 14 15
|
||||
31 27 13 14 22
|
||||
32 27 13 14 23
|
||||
33 26 22 14 15
|
||||
34 26 23 14 15
|
||||
35 2 22 14 23
|
||||
36 23 1 15 14
|
||||
37 23 1 15 32
|
||||
38 23 14 15 32
|
||||
39 24 17 16 26
|
||||
40 24 17 16 27
|
||||
41 28 26 16 27
|
||||
42 25 18 17 16
|
||||
43 26 28 17 16
|
||||
44 26 29 17 16
|
||||
45 27 18 17 28
|
||||
46 27 18 17 29
|
||||
47 2 28 17 29
|
||||
48 25 17 18 12
|
||||
49 26 30 18 12
|
||||
50 26 31 18 12
|
||||
51 27 17 18 30
|
||||
52 27 17 18 31
|
||||
53 2 30 18 31
|
||||
54 26 39 32 15
|
||||
55 47 15 32 33
|
||||
56 26 38 32 15
|
||||
57 48 39 32 33
|
||||
58 2 39 32 38
|
||||
59 48 38 32 33
|
||||
60 34 32 33 35
|
||||
61 32 32 33 34
|
||||
62 33 32 33 40
|
||||
63 34 34 33 35
|
||||
64 35 35 33 40
|
||||
65 33 34 33 40
|
||||
66 49 37 34 33
|
||||
67 48 41 34 33
|
||||
68 48 42 34 33
|
||||
69 3 37 34 41
|
||||
70 3 37 34 42
|
||||
71 2 41 34 42
|
||||
72 50 24 35 33
|
||||
73 22 34 37 36
|
||||
|
||||
Dihedrals
|
||||
|
||||
1 55 8 1 2 3
|
||||
2 3 8 1 2 9
|
||||
3 56 8 1 2 4
|
||||
4 55 7 1 2 3
|
||||
5 3 7 1 2 9
|
||||
6 56 7 1 2 4
|
||||
7 57 15 1 2 3
|
||||
8 58 15 1 2 9
|
||||
9 59 15 1 2 4
|
||||
10 28 8 1 15 14
|
||||
11 28 8 1 15 32
|
||||
12 60 2 1 15 14
|
||||
13 60 2 1 15 32
|
||||
14 28 7 1 15 14
|
||||
15 28 7 1 15 32
|
||||
16 61 6 3 2 1
|
||||
17 55 10 3 2 1
|
||||
18 55 11 3 2 1
|
||||
19 6 6 3 2 9
|
||||
20 3 10 3 2 9
|
||||
21 3 11 3 2 9
|
||||
22 62 6 3 2 4
|
||||
23 56 10 3 2 4
|
||||
24 56 11 3 2 4
|
||||
25 63 1 2 4 25
|
||||
26 63 3 2 4 25
|
||||
27 64 9 2 4 25
|
||||
28 8 2 3 6 5
|
||||
29 7 10 3 6 5
|
||||
30 7 11 3 6 5
|
||||
31 27 14 13 12 18
|
||||
32 28 20 13 12 18
|
||||
33 28 21 13 12 18
|
||||
34 29 14 13 12 19
|
||||
35 30 20 13 12 19
|
||||
36 30 21 13 12 19
|
||||
37 27 17 18 12 13
|
||||
38 28 30 18 12 13
|
||||
39 28 31 18 12 13
|
||||
40 29 17 18 12 19
|
||||
41 30 30 18 12 19
|
||||
42 30 31 18 12 19
|
||||
43 31 12 13 14 15
|
||||
44 32 22 14 13 12
|
||||
45 32 23 14 13 12
|
||||
46 32 20 13 14 15
|
||||
47 33 20 13 14 22
|
||||
48 33 20 13 14 23
|
||||
49 32 21 13 14 15
|
||||
50 33 21 13 14 22
|
||||
51 33 21 13 14 23
|
||||
52 27 13 14 15 1
|
||||
53 27 13 14 15 32
|
||||
54 28 22 14 15 1
|
||||
55 28 22 14 15 32
|
||||
56 28 23 14 15 1
|
||||
57 28 23 14 15 32
|
||||
58 28 39 32 15 1
|
||||
59 46 33 32 15 1
|
||||
60 28 38 32 15 1
|
||||
61 28 39 32 15 14
|
||||
62 46 33 32 15 14
|
||||
63 28 38 32 15 14
|
||||
64 29 18 17 16 26
|
||||
65 30 28 17 16 26
|
||||
66 30 29 17 16 26
|
||||
67 29 18 17 16 27
|
||||
68 30 28 17 16 27
|
||||
69 30 29 17 16 27
|
||||
70 31 16 17 18 12
|
||||
71 32 30 18 17 16
|
||||
72 32 31 18 17 16
|
||||
73 32 28 17 18 12
|
||||
74 33 28 17 18 30
|
||||
75 33 28 17 18 31
|
||||
76 32 29 17 18 12
|
||||
77 33 29 17 18 30
|
||||
78 33 29 17 18 31
|
||||
79 45 15 32 33 35
|
||||
80 43 15 32 33 34
|
||||
81 44 15 32 33 40
|
||||
82 42 39 32 33 35
|
||||
83 40 39 32 33 34
|
||||
84 41 39 32 33 40
|
||||
85 42 38 32 33 35
|
||||
86 40 38 32 33 34
|
||||
87 41 38 32 33 40
|
||||
88 65 24 35 33 32
|
||||
89 65 24 35 33 34
|
||||
90 66 24 35 33 40
|
||||
91 48 37 34 33 32
|
||||
92 40 41 34 33 32
|
||||
93 40 42 34 33 32
|
||||
94 50 37 34 33 35
|
||||
95 42 41 34 33 35
|
||||
96 42 42 34 33 35
|
||||
97 49 37 34 33 40
|
||||
98 41 41 34 33 40
|
||||
99 41 42 34 33 40
|
||||
100 51 33 34 37 36
|
||||
101 7 41 34 37 36
|
||||
102 7 42 34 37 36
|
||||
|
||||
Impropers
|
||||
|
||||
1 4 13 12 18 19
|
||||
2 22 1 15 14 32
|
||||
3 5 17 16 26 27
|
||||
4 1 2 1 8 7
|
||||
5 1 2 1 8 15
|
||||
6 1 8 1 7 15
|
||||
7 1 2 1 7 15
|
||||
8 1 1 2 3 9
|
||||
9 1 1 2 3 4
|
||||
10 1 1 2 4 9
|
||||
11 1 3 2 4 9
|
||||
12 1 2 3 6 10
|
||||
13 1 2 3 6 11
|
||||
14 1 2 3 10 11
|
||||
15 1 6 3 10 11
|
||||
16 1 14 13 20 12
|
||||
17 1 14 13 21 12
|
||||
18 1 20 13 21 12
|
||||
19 1 14 13 20 21
|
||||
20 1 13 14 22 15
|
||||
21 1 13 14 23 15
|
||||
22 1 13 14 22 23
|
||||
23 1 22 14 23 15
|
||||
24 1 18 17 28 16
|
||||
25 1 18 17 29 16
|
||||
26 1 28 17 29 16
|
||||
27 1 18 17 28 29
|
||||
28 1 17 18 30 12
|
||||
29 1 17 18 31 12
|
||||
30 1 30 18 31 12
|
||||
31 1 17 18 30 31
|
||||
32 1 39 32 15 33
|
||||
33 1 39 32 38 15
|
||||
34 1 38 32 15 33
|
||||
35 1 39 32 38 33
|
||||
36 1 32 33 34 35
|
||||
37 1 32 33 35 40
|
||||
38 1 32 33 34 40
|
||||
39 1 34 33 35 40
|
||||
40 1 37 34 41 33
|
||||
41 1 37 34 42 33
|
||||
42 1 41 34 42 33
|
||||
43 1 37 34 41 42
|
||||
@ -0,0 +1,418 @@
|
||||
rxn2_stp2_post
|
||||
|
||||
42 atoms
|
||||
41 bonds
|
||||
73 angles
|
||||
102 dihedrals
|
||||
3 impropers
|
||||
|
||||
Coords
|
||||
|
||||
1 19.846410751 9.569080353 -1.229959965
|
||||
2 21.168550491 9.331390381 -0.418119997
|
||||
3 21.253009796 8.067939758 0.460720003
|
||||
4 21.330839157 10.304280281 -0.253340006
|
||||
5 21.891689301 5.906199932 0.464150012
|
||||
6 21.818470001 6.999869823 -0.296270013
|
||||
7 19.931600571 10.026599884 -2.215509892
|
||||
8 19.051279068 8.828539848 -1.132879972
|
||||
9 22.228799820 9.293580055 -0.665279984
|
||||
10 21.880540848 8.270810127 1.328060031
|
||||
11 20.253150940 7.789050102 0.792639971
|
||||
12 16.072719574 12.338939667 -0.174630001
|
||||
13 16.557050705 11.130579948 0.587499976
|
||||
14 18.074380875 10.998729706 0.366589993
|
||||
15 18.354030609 10.832099915 -1.107139945
|
||||
16 14.920880318 15.018099785 -0.201130003
|
||||
17 16.390550613 14.791139603 -0.461059988
|
||||
18 16.852989197 13.538490295 0.304529995
|
||||
19 16.264270782 12.190329552 -1.257619977
|
||||
20 16.025060654 10.195289612 0.210910007
|
||||
21 16.346740723 11.269889832 1.698950052
|
||||
22 18.466690063 10.092459679 0.935469985
|
||||
23 18.592319489 11.941149712 0.745169997
|
||||
24 16.017490387 9.805709839 -4.329880238
|
||||
25 20.881860733 11.302060127 -0.773029983
|
||||
26 14.344180107 14.136429787 -0.550279975
|
||||
27 14.583669662 15.922829628 -0.748109996
|
||||
28 16.984310150 15.696060181 -0.103469998
|
||||
29 16.562459946 14.639559746 -1.577589989
|
||||
30 16.674610138 13.686010361 1.420369983
|
||||
31 17.964000702 13.363149643 0.117749996
|
||||
32 18.680189133 9.134389877 -4.183100224
|
||||
33 18.099750519 8.263649940 -5.342999935
|
||||
34 19.081829071 7.609610081 -6.334179878
|
||||
35 17.971729279 9.827679634 -5.367080212
|
||||
36 20.263879776 5.733600140 -6.736780167
|
||||
37 19.414030075 6.299980164 -5.878960133
|
||||
38 18.194740295 9.091640472 -3.210949898
|
||||
39 19.788940430 9.208559990 -4.119639874
|
||||
40 17.399309158 7.432219982 -5.407800198
|
||||
41 18.616249084 7.545569897 -7.316909790
|
||||
42 19.987049103 8.212499619 -6.399400234
|
||||
|
||||
Types
|
||||
|
||||
1 c2
|
||||
2 c3m
|
||||
3 c2
|
||||
4 oc
|
||||
5 cp
|
||||
6 oc
|
||||
7 hc
|
||||
8 hc
|
||||
9 hc
|
||||
10 hc
|
||||
11 hc
|
||||
12 na
|
||||
13 c2
|
||||
14 c2
|
||||
15 na
|
||||
16 na
|
||||
17 c2
|
||||
18 c2
|
||||
19 hn
|
||||
20 hc
|
||||
21 hc
|
||||
22 hc
|
||||
23 hc
|
||||
24 ho
|
||||
25 ho
|
||||
26 hn
|
||||
27 hn
|
||||
28 hc
|
||||
29 hc
|
||||
30 hc
|
||||
31 hc
|
||||
32 c2
|
||||
33 c3
|
||||
34 c2
|
||||
35 oc
|
||||
36 cp
|
||||
37 oc
|
||||
38 hc
|
||||
39 hc
|
||||
40 hc
|
||||
41 hc
|
||||
42 hc
|
||||
|
||||
Charges
|
||||
|
||||
1 0.000000
|
||||
2 0.000000
|
||||
3 0.000000
|
||||
4 0.100000
|
||||
5 0.000000
|
||||
6 0.000000
|
||||
7 0.000000
|
||||
8 0.000000
|
||||
9 0.000000
|
||||
10 0.000000
|
||||
11 0.000000
|
||||
12 0.000000
|
||||
13 0.000000
|
||||
14 0.000000
|
||||
15 -0.025000
|
||||
16 -0.025000
|
||||
17 0.000000
|
||||
18 0.000000
|
||||
19 0.000000
|
||||
20 0.000000
|
||||
21 0.000000
|
||||
22 0.000000
|
||||
23 0.000000
|
||||
24 0.000000
|
||||
25 0.000000
|
||||
26 0.000000
|
||||
27 0.000000
|
||||
28 0.000000
|
||||
29 0.000000
|
||||
30 0.000000
|
||||
31 0.000000
|
||||
32 0.000000
|
||||
33 0.000000
|
||||
34 0.000000
|
||||
35 0.100000
|
||||
36 0.000000
|
||||
37 0.000000
|
||||
38 0.000000
|
||||
39 0.000000
|
||||
40 0.000000
|
||||
41 0.000000
|
||||
42 0.000000
|
||||
|
||||
Molecules
|
||||
|
||||
1 1
|
||||
2 1
|
||||
3 1
|
||||
4 1
|
||||
5 1
|
||||
6 1
|
||||
7 1
|
||||
8 1
|
||||
9 1
|
||||
10 1
|
||||
11 1
|
||||
12 1
|
||||
13 1
|
||||
14 1
|
||||
15 1
|
||||
16 1
|
||||
17 1
|
||||
18 1
|
||||
19 1
|
||||
20 1
|
||||
21 1
|
||||
22 1
|
||||
23 1
|
||||
24 1
|
||||
25 1
|
||||
26 1
|
||||
27 1
|
||||
28 1
|
||||
29 1
|
||||
30 1
|
||||
31 1
|
||||
32 1
|
||||
33 1
|
||||
34 1
|
||||
35 1
|
||||
36 1
|
||||
37 1
|
||||
38 1
|
||||
39 1
|
||||
40 1
|
||||
41 1
|
||||
42 1
|
||||
|
||||
Bonds
|
||||
|
||||
1 c2-hc 1 8
|
||||
2 c3m-c2 1 2
|
||||
3 c2-hc 1 7
|
||||
4 c2-na 1 15
|
||||
5 c3m-c2 3 2
|
||||
6 c3m-hc 2 9
|
||||
7 c3m-oc 2 4
|
||||
8 c2-oc 3 6
|
||||
9 c2-hc 3 10
|
||||
10 c2-hc 3 11
|
||||
11 oc-ho 4 25
|
||||
12 cp-oc 6 5
|
||||
13 c2-na 13 12
|
||||
14 c2-na 18 12
|
||||
15 na-hn 12 19
|
||||
16 c2-c2 13 14
|
||||
17 c2-hc 13 20
|
||||
18 c2-hc 13 21
|
||||
19 c2-na 14 15
|
||||
20 c2-hc 14 22
|
||||
21 c2-hc 14 23
|
||||
22 c2-na 32 15
|
||||
23 c2-na 17 16
|
||||
24 na-hn 16 26
|
||||
25 na-hn 16 27
|
||||
26 c2-c2 17 18
|
||||
27 c2-hc 17 28
|
||||
28 c2-hc 17 29
|
||||
29 c2-hc 18 30
|
||||
30 c2-hc 18 31
|
||||
31 oc-ho 35 24
|
||||
32 c2-hc 32 39
|
||||
33 c2-c3 32 33
|
||||
34 c2-hc 32 38
|
||||
35 c3-oc 35 33
|
||||
36 c2-c3 34 33
|
||||
37 c3-hc 40 33
|
||||
38 c2-oc 34 37
|
||||
39 c2-hc 34 41
|
||||
40 c2-hc 34 42
|
||||
41 cp-oc 37 36
|
||||
|
||||
Angles
|
||||
|
||||
1 c3m-c2-hc 2 1 8
|
||||
2 hc-c2-hc 8 1 7
|
||||
3 hc-c2-na 8 1 15
|
||||
4 c3m-c2-hc 2 1 7
|
||||
5 c3m-c2-na 2 1 15
|
||||
6 hc-c2-na 7 1 15
|
||||
7 c2-c3m-c2 1 2 3
|
||||
8 c2-c3m-hc 1 2 9
|
||||
9 c2-c3m-oc 1 2 4
|
||||
10 c2-c3m-hc 3 2 9
|
||||
11 c2-c3m-oc 3 2 4
|
||||
12 oc-c3m-hc 4 2 9
|
||||
13 c3m-c2-oc 2 3 6
|
||||
14 c3m-c2-hc 2 3 10
|
||||
15 c3m-c2-hc 2 3 11
|
||||
16 oc-c2-hc 6 3 10
|
||||
17 oc-c2-hc 6 3 11
|
||||
18 hc-c2-hc 10 3 11
|
||||
19 c3m-oc-ho 2 4 25
|
||||
20 c2-oc-cp 3 6 5
|
||||
21 c2-na-c2 13 12 18
|
||||
22 c2-na-hn 13 12 19
|
||||
23 c2-na-hn 18 12 19
|
||||
24 c2-c2-na 14 13 12
|
||||
25 hc-c2-na 20 13 12
|
||||
26 hc-c2-na 21 13 12
|
||||
27 c2-c2-hc 14 13 20
|
||||
28 c2-c2-hc 14 13 21
|
||||
29 hc-c2-hc 20 13 21
|
||||
30 c2-c2-na 13 14 15
|
||||
31 c2-c2-hc 13 14 22
|
||||
32 c2-c2-hc 13 14 23
|
||||
33 hc-c2-na 22 14 15
|
||||
34 hc-c2-na 23 14 15
|
||||
35 hc-c2-hc 22 14 23
|
||||
36 c2-na-c2 1 15 14
|
||||
37 c2-na-c2 1 15 32
|
||||
38 c2-na-c2 14 15 32
|
||||
39 c2-na-hn 17 16 26
|
||||
40 c2-na-hn 17 16 27
|
||||
41 hn-na-hn 26 16 27
|
||||
42 c2-c2-na 18 17 16
|
||||
43 hc-c2-na 28 17 16
|
||||
44 hc-c2-na 29 17 16
|
||||
45 c2-c2-hc 18 17 28
|
||||
46 c2-c2-hc 18 17 29
|
||||
47 hc-c2-hc 28 17 29
|
||||
48 c2-c2-na 17 18 12
|
||||
49 hc-c2-na 30 18 12
|
||||
50 hc-c2-na 31 18 12
|
||||
51 c2-c2-hc 17 18 30
|
||||
52 c2-c2-hc 17 18 31
|
||||
53 hc-c2-hc 30 18 31
|
||||
54 hc-c2-na 39 32 15
|
||||
55 na-c2-c3 15 32 33
|
||||
56 hc-c2-na 38 32 15
|
||||
57 hc-c2-c3 39 32 33
|
||||
58 hc-c2-hc 39 32 38
|
||||
59 hc-c2-c3 38 32 33
|
||||
60 c2-c3-oc 32 33 35
|
||||
61 c2-c3-c2 32 33 34
|
||||
62 c2-c3-hc 32 33 40
|
||||
63 c2-c3-oc 34 33 35
|
||||
64 oc-c3-hc 35 33 40
|
||||
65 c2-c3-hc 34 33 40
|
||||
66 oc-c2-c3 37 34 33
|
||||
67 hc-c2-c3 41 34 33
|
||||
68 hc-c2-c3 42 34 33
|
||||
69 oc-c2-hc 37 34 41
|
||||
70 oc-c2-hc 37 34 42
|
||||
71 hc-c2-hc 41 34 42
|
||||
72 ho-oc-c3 24 35 33
|
||||
73 c2-oc-cp 34 37 36
|
||||
|
||||
Dihedrals
|
||||
|
||||
1 hc-c2-c3m-c2 8 1 2 3
|
||||
2 hc-c2-c3m-hc 8 1 2 9
|
||||
3 hc-c2-c3m-oc 8 1 2 4
|
||||
4 hc-c2-c3m-c2 7 1 2 3
|
||||
5 hc-c2-c3m-hc 7 1 2 9
|
||||
6 hc-c2-c3m-oc 7 1 2 4
|
||||
7 na-c2-c3m-c2 15 1 2 3
|
||||
8 na-c2-c3m-hc 15 1 2 9
|
||||
9 na-c2-c3m-oc 15 1 2 4
|
||||
10 hc-c2-na-c2 8 1 15 14
|
||||
11 hc-c2-na-c2 8 1 15 32
|
||||
12 c3m-c2-na-c2 2 1 15 14
|
||||
13 c3m-c2-na-c2 2 1 15 32
|
||||
14 hc-c2-na-c2 7 1 15 14
|
||||
15 hc-c2-na-c2 7 1 15 32
|
||||
16 oc-c2-c3m-c2 6 3 2 1
|
||||
17 hc-c2-c3m-c2 10 3 2 1
|
||||
18 hc-c2-c3m-c2 11 3 2 1
|
||||
19 oc-c2-c3m-hc 6 3 2 9
|
||||
20 hc-c2-c3m-hc 10 3 2 9
|
||||
21 hc-c2-c3m-hc 11 3 2 9
|
||||
22 oc-c2-c3m-oc 6 3 2 4
|
||||
23 hc-c2-c3m-oc 10 3 2 4
|
||||
24 hc-c2-c3m-oc 11 3 2 4
|
||||
25 c2-c3m-oc-ho 1 2 4 25
|
||||
26 c2-c3m-oc-ho 3 2 4 25
|
||||
27 hc-c3m-oc-ho 9 2 4 25
|
||||
28 c3m-c2-oc-cp 2 3 6 5
|
||||
29 hc-c2-oc-cp 10 3 6 5
|
||||
30 hc-c2-oc-cp 11 3 6 5
|
||||
31 c2-c2-na-c2 14 13 12 18
|
||||
32 hc-c2-na-c2 20 13 12 18
|
||||
33 hc-c2-na-c2 21 13 12 18
|
||||
34 c2-c2-na-hn 14 13 12 19
|
||||
35 hc-c2-na-hn 20 13 12 19
|
||||
36 hc-c2-na-hn 21 13 12 19
|
||||
37 c2-c2-na-c2 17 18 12 13
|
||||
38 hc-c2-na-c2 30 18 12 13
|
||||
39 hc-c2-na-c2 31 18 12 13
|
||||
40 c2-c2-na-hn 17 18 12 19
|
||||
41 hc-c2-na-hn 30 18 12 19
|
||||
42 hc-c2-na-hn 31 18 12 19
|
||||
43 na-c2-c2-na 12 13 14 15
|
||||
44 hc-c2-c2-na 22 14 13 12
|
||||
45 hc-c2-c2-na 23 14 13 12
|
||||
46 hc-c2-c2-na 20 13 14 15
|
||||
47 hc-c2-c2-hc 20 13 14 22
|
||||
48 hc-c2-c2-hc 20 13 14 23
|
||||
49 hc-c2-c2-na 21 13 14 15
|
||||
50 hc-c2-c2-hc 21 13 14 22
|
||||
51 hc-c2-c2-hc 21 13 14 23
|
||||
52 c2-c2-na-c2 13 14 15 1
|
||||
53 c2-c2-na-c2 13 14 15 32
|
||||
54 hc-c2-na-c2 22 14 15 1
|
||||
55 hc-c2-na-c2 22 14 15 32
|
||||
56 hc-c2-na-c2 23 14 15 1
|
||||
57 hc-c2-na-c2 23 14 15 32
|
||||
58 hc-c2-na-c2 39 32 15 1
|
||||
59 c3-c2-na-c2 33 32 15 1
|
||||
60 hc-c2-na-c2 38 32 15 1
|
||||
61 hc-c2-na-c2 39 32 15 14
|
||||
62 c3-c2-na-c2 33 32 15 14
|
||||
63 hc-c2-na-c2 38 32 15 14
|
||||
64 c2-c2-na-hn 18 17 16 26
|
||||
65 hc-c2-na-hn 28 17 16 26
|
||||
66 hc-c2-na-hn 29 17 16 26
|
||||
67 c2-c2-na-hn 18 17 16 27
|
||||
68 hc-c2-na-hn 28 17 16 27
|
||||
69 hc-c2-na-hn 29 17 16 27
|
||||
70 na-c2-c2-na 16 17 18 12
|
||||
71 hc-c2-c2-na 30 18 17 16
|
||||
72 hc-c2-c2-na 31 18 17 16
|
||||
73 hc-c2-c2-na 28 17 18 12
|
||||
74 hc-c2-c2-hc 28 17 18 30
|
||||
75 hc-c2-c2-hc 28 17 18 31
|
||||
76 hc-c2-c2-na 29 17 18 12
|
||||
77 hc-c2-c2-hc 29 17 18 30
|
||||
78 hc-c2-c2-hc 29 17 18 31
|
||||
79 na-c2-c3-oc 15 32 33 35
|
||||
80 na-c2-c3-c2 15 32 33 34
|
||||
81 na-c2-c3-hc 15 32 33 40
|
||||
82 hc-c2-c3-oc 39 32 33 35
|
||||
83 hc-c2-c3-c2 39 32 33 34
|
||||
84 hc-c2-c3-hc 39 32 33 40
|
||||
85 hc-c2-c3-oc 38 32 33 35
|
||||
86 hc-c2-c3-c2 38 32 33 34
|
||||
87 hc-c2-c3-hc 38 32 33 40
|
||||
88 ho-oc-c3-c2 24 35 33 32
|
||||
89 ho-oc-c3-c2 24 35 33 34
|
||||
90 ho-oc-c3-hc 24 35 33 40
|
||||
91 oc-c2-c3-c2 37 34 33 32
|
||||
92 hc-c2-c3-c2 41 34 33 32
|
||||
93 hc-c2-c3-c2 42 34 33 32
|
||||
94 oc-c2-c3-oc 37 34 33 35
|
||||
95 hc-c2-c3-oc 41 34 33 35
|
||||
96 hc-c2-c3-oc 42 34 33 35
|
||||
97 oc-c2-c3-hc 37 34 33 40
|
||||
98 hc-c2-c3-hc 41 34 33 40
|
||||
99 hc-c2-c3-hc 42 34 33 40
|
||||
100 c3-c2-oc-cp 33 34 37 36
|
||||
101 hc-c2-oc-cp 41 34 37 36
|
||||
102 hc-c2-oc-cp 42 34 37 36
|
||||
|
||||
Impropers
|
||||
|
||||
1 c2-na-c2-hn 13 12 18 19
|
||||
2 c2-na-c2-c2 1 15 14 32
|
||||
3 c2-na-hn-hn 17 16 26 27
|
||||
File diff suppressed because it is too large
Load Diff
Reference in New Issue
Block a user