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!BIOSYM forcefield 1
#version pcff.frc 1.0 1-July-91
#version pcff.frc 2.0 1-March-92
#version pcff.frc 2.1 1-October-93
#version pcff.frc 2.2 1-November-94
#version pcff.frc 3.0 1-March-95
#version pcff.frc 3.1 1-April-96
#version pcff.frc 4.0 8-October-13
#define cff91
!Ver Ref Function Label
!--- --- ------------------------------ ------
1.0 1 atom_types cff91
1.0 1 equivalence cff91
2.0 1 auto_equivalence cff91_auto
2.0 1 bond_increments cff91_auto
2.0 1 quadratic_bond cff91_auto
1.0 1 quartic_bond cff91
2.0 1 quadratic_angle cff91_auto
1.0 1 quartic_angle cff91
2.0 1 torsion_1 cff91_auto
1.0 1 torsion_3 cff91
2.0 2 wilson_out_of_plane cff91 cff91_auto
2.0 1 nonbond(9-6) cff91
1.0 1 bond-bond cff91
1.0 1 bond-bond_1_3 cff91
1.0 1 bond-angle cff91
1.0 1 angle-angle cff91
1.0 1 end_bond-torsion_3 cff91
1.0 1 middle_bond-torsion_3 cff91
1.0 1 angle-torsion_3 cff91
1.0 1 angle-angle-torsion_1 cff91
1.0 1 torsion-torsion_1 cff91
#atom_types cff91
> Atom type definitions for any variant of cff91
> Masses from CRC 1973/74 pages B-250.
!Ver Ref Type Mass Element connection Comment
!--- --- ----- ---------- ------- ---------- ---------------------------
2.1 11 Ag 107.86800 Ag 0 Silver metal
2.1 11 Al 26.98200 Al 0 Aluminium metal
2.1 11 Au 196.96700 Au 0 Gold metal
1.0 1 Br 79.90900 Br 1 bromine ion
1.0 1 Cl 35.45300 Cl 1 chlorine ion
2.1 11 Cr 51.99600 Cr 0 Chromium metal
2.1 11 Cu 63.54600 Cu 0 Copper metal
2.1 11 Fe 55.84700 Fe 0 Iron metal
2.1 11 K 39.10200 K 0 Potassium metal
2.1 11 Li 6.94000 Li 0 Lithium metal
2.1 11 Mo 95.94000 Mo 0 Molybdenum metal
2.1 11 Na 22.99000 Na 0 Sodium metal
2.1 11 Ni 58.71000 Ni 0 Nickel metal
2.1 11 Pb 207.20000 Pb 0 Lead metal
2.1 11 Pd 106.40000 Pd 0 Palladium metal
2.1 11 Pt 195.09000 Pt 0 Platinum metal
2.1 11 Sn 118.69000 Sn 0 Tin metal
2.1 11 W 183.85000 W 0 Tungsten metal
2.1 8 ar 39.94400 Ar 0 Argon
3.0 10 az 26.98200 Al 4 aluminium atom in zeolites
1.0 1 br 79.90900 Br 1 bromine atom
1.0 1 c 12.01115 C 4 generic SP3 carbon
1.0 1 c+ 12.01115 C 3 C in guanidinium group
1.0 1 c- 12.01115 C 3 C in charged carboxylate
1.0 1 c1 12.01115 C 4 sp3 carbon with 1 H 3 heavies
1.0 1 c2 12.01115 C 4 sp3 carbon with 2 H's, 2 Heavy's
1.0 1 c3 12.01115 C 4 sp3 carbon with 3 hHs 1 heavy
1.0 1 c3h 12.01115 C 4 sp3 carbon in 3-membered ring with hydrogens
1.0 1 c3m 12.01115 C 4 sp3 carbon in 3-membered ring
1.0 1 c4h 12.01115 C 4 sp3 carbon in 4-membered ring with hydrogens
1.0 1 c4m 12.01115 C 4 sp3 carbon in 4-membered ring
1.0 1 c5 12.01115 C 3 sp2 aromatic carbon in 5-membered ring
1.0 1 c= 12.01115 C 3 non aromatic end doubly bonded carbon
1.0 1 c=1 12.01115 C 3 non aromatic, next to end doubly bonded carbon
1.0 1 c=2 12.01115 C 3 non aromatic doubly bonded carbon
2.1 8 c_0 12.01115 C 3 carbonyl carbon of aldehydes, ketones
2.1 8 c_1 12.01115 C 3 carbonyl carbon of acid, ester, amide
2.1 8 c_2 12.01100 C 3 carbonyl carbon of carbamate, urea
1.0 1 c_a 12.01115 C 4 general amino acid alpha carbon (sp3)
1.0 1 ca+ 40.08000 Ca 1 calcium ion
1.0 1 cg 12.01115 C 4 sp3 alpha carbon in glycine
1.0 1 ci 12.01115 C 3 sp2 aromatic carbon in charged imidazole ring (His+)
1.0 1 cl 35.45300 Cl 1 chlorine atom
1.0 1 co 12.01115 C 4 sp3 carbon in acetals
1.0 1 coh 12.01115 C 4 sp3 carbon in acetals with hydrogen
1.0 1 cp 12.01115 C 3 sp2 aromatic carbon
1.0 1 cr 12.01115 C 3 C in neutral arginine
1.0 1 cs 12.01115 C 3 sp2 aromatic carbon in 5 membered ring next to S
1.0 1 ct 12.01115 C 2 sp carbon involved in a triple bond
2.0 5 cz 12.01100 C 3 carbonyl carbon of carbonate
1.0 1 dw 2.01400 D 1 deuterium in heivy water
2.1 8 f 18.99840 F 1 fluorine atom
1.0 1 h 1.00797 H 1 generic hydrogen bound to C, Si,or H
1.0 1 h* 1.00797 H 1 hydrogen bonded to nitrogen, Oxygen
1.0 1 h+ 1.00797 H 1 charged hydrogen in cations
3.0 10 hb 1.00782 H 1 hydrogen atom in bridging hydroxyl group
1.0 1 hc 1.00797 H 1 hydrogen bonded to carbon
2.1 8 he 4.00300 He 0 Helium
1.0 1 hi 1.00797 H 1 Hydrogen in charged imidazole ring
1.0 1 hn 1.00797 H 1 hydrogen bonded to nitrogen
2.1 8 hn2 1.00800 H 1 amino hydrogen
1.0 1 ho 1.00797 H 1 hydrogen bonded to oxygen
2.1 8 ho2 1.00800 H 1 hydroxyl hydrogen
3.0 10 hoa 1.00782 H 1 hydrogen atom in terminal hydroxyl group on aluminium
3.0 10 hos 1.00782 H 1 hydrogen atom in terminal hydroxyl group on silicon
1.0 1 hp 1.00797 H 1 hydrogen bonded to phosphorus
1.0 1 hs 1.00797 H 1 hydrogen bonded to sulfur
2.2 9 hsi 1.00800 H 1 silane hydrogen
1.0 1 hw 1.00797 H 1 hydrogen in water
1.0 1 i 126.90440 I 1 iodine atom
2.1 8 kr 83.80000 Kr 0 Krypton
1.0 1 n 14.00670 N 3 generic sp2 nitrogen (in amids))
1.0 1 n+ 14.00670 N 4 sp3 nitrogen in protonated amines
1.0 1 n1 14.00670 N 3 sp2 nitrogen in charged arginine
1.0 1 n2 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
1.0 1 n3m 14.00670 N 3 sp3 nitrogen in 3- membered ring
1.0 1 n3n 14.00670 N 3 sp2 nitrogen in 3- membered ring
1.0 1 n4 14.00670 N 4 sp3 nitrogen in protonated amines
1.0 1 n4m 14.00670 N 3 sp3 nitrogen in 4- membered ring
1.0 1 n4n 14.00670 N 3 sp2 nitrogen in 4- membered ring
1.0 1 n= 14.00670 N 2 non aromatic end doubly bonded nitrogen
1.0 1 n=1 14.00670 N 2 non aromatic, next to end doubly bonded carbon
1.0 1 n=2 14.00670 N 2 non aromatic doubly bonded nitrogen
1.0 1 n_2 14.01000 N 3 nitrogen of urethane
1.0 1 na 14.00670 N 3 sp3 nitrogen in amines
1.0 1 nb 14.00670 N 3 sp2 nitrogen in aromatic amines
2.1 8 ne 20.18300 Ne 0 Neon
1.0 1 nh 14.00670 N 3 sp2 nitrogen in 5 or 6 membered ring
1.0 1 nh+ 14.00670 N 3 protonated nitrogen in 6 membered ring
1.0 1 nho 14.00670 N 3 sp2 nitrogen in 6 membered ring next to a carbonyl
1.0 1 ni 14.00670 N 3 nitrogen in charged imidazole ring
1.0 1 nn 14.00670 N 3 sp2 nitrogen in aromatic amines
1.0 1 np 14.00670 N 2 sp2 nitrogen in 5- or 6- membered ring
1.0 1 npc 14.00670 N 3 sp2 nitrogen in 5- or 6- membered ring and with a heavy atom
1.0 1 nr 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
1.0 1 nt 14.00670 N 1 sp nitrogen involved in a triple bond
1.0 1 nz 14.00670 N 1 sp3 nitrogen bonded to two atoms
1.0 1 o 15.99940 O 2 generic SP3 oxygen
1.0 1 o* 15.99940 O 2 oxygen in water
1.0 1 o- 15.99940 O 1 partial double oxygen
1.0 1 o3e 15.99940 O 2 sp3 oxygen in three membered ring
1.0 1 o4e 15.99940 O 2 sp3 oxygen in four membered ring
2.1 8 o= 15.99940 O 1 oxygen double bonded to O, C, S, N, P
2.1 8 o_1 15.99940 O 1 oxygen in carbonyl group
2.1 8 o_2 15.99940 O 2 ester oxygen
3.0 10 oah 15.99491 O 2 oxygen atom in terminal hydroxyl group on aluminium
3.0 10 oas 15.99491 O 2 oxygen atom between aluminium and silicon
3.0 10 ob 15.99491 O 3 oxygen atom in bridging hydroxyl group
1.0 1 oc 15.99940 O 2 sp3 oxygen in ether or acetals
1.0 1 oe 15.99940 O 2 sp3 oxygen in ester
1.0 1 oh 15.99940 O 2 oxygen bonded to hydrogen
2.0 5 oo 15.99940 O 1 oxygen in carbonyl group, carbonate only
1.0 1 op 15.99940 O 2 sp2 aromatic in 5 membered ring
3.0 10 osh 15.99491 O 2 oxygen atom in terminal hydroxyl group on silicon
1.0 1 osi 16.00000 O 2 siloxane oxygen
3.0 10 oss 15.99491 O 2 oxygen atom betweem two silicons
2.0 5 oz 15.99940 O 2 ester oxygen in carbonate
1.0 1 p 30.97380 P 4 general phosphorous atom
1.0 1 p= 30.97380 P 5 phosphazene phosphorous atom
1.0 1 s 32.06400 S 2 sp3 sulfur
1.0 1 s' 32.06400 S 1 S in thioketone group
1.0 1 s- 32.06400 S 1 partial double sulfur
1.0 1 s1 32.06400 S 2 sp3 sulfur involved in (S-S) group of disulfides
1.0 1 s3e 32.06400 S 2 sulfur in three membered ring
1.0 1 s4e 32.06400 S 2 sulfur in four membered ring
1.0 1 sc 32.06400 S 2 sp3 sulfur in methionines (C-S-C) group
1.0 1 sf 32.06400 S 1 S in sulfonate group
1.0 1 sh 32.06400 S 2 sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine)
1.0 1 si 28.08600 Si 4 silicon atom
1.0 1 sio 28.08600 Si 4 siloxane silicon
1.0 1 sp 32.06400 S 2 sulfur in an aromatic ring (e.g. thiophene)
3.0 10 sz 28.08600 Si 4 silicon atom in zeolites
2.1 8 xe 131.30000 Xe 0 Xenon
#equivalence cff91
! Equivalences
! ------------------------------------------
!Ver Ref Type NonB Bond Angle Torsion OOP
!--- --- ----- ----- ----- ----- ------- -----
2.1 11 Ag Ag Ag Ag Ag Ag
2.1 11 Al Al Al Al Al Al
2.1 11 Au Au Au Au Au Au
1.0 1 Br Br Br Br Br Br
1.0 1 Cl Cl Cl Cl Cl Cl
2.1 11 Cr Cr Cr Cr Cr Cr
2.1 11 Cu Cu Cu Cu Cu Cu
2.1 11 Fe Fe Fe Fe Fe Fe
2.1 11 K K K K K K
2.1 11 Li Li Li Li Li Li
2.1 11 Mo Mo Mo Mo Mo Mo
2.1 11 Na Na Na Na Na Na
1.0 1 Na Na Na Na Na Na
2.1 11 Ni Ni Ni Ni Ni Ni
2.1 11 Pb Pb Pb Pb Pb Pb
2.1 11 Pd Pd Pd Pd Pd Pd
2.1 11 Pt Pt Pt Pt Pt Pt
2.1 11 Sn Sn Sn Sn Sn Sn
2.1 11 W W W W W W
2.1 8 ar ar ar ar ar ar
3.0 10 az az az az az az
1.0 1 br br br br br br
1.0 1 c c c c c c
1.0 1 c+ c+ c+ c+ c+ c+
1.0 1 c- c- c- c- c- c-
1.0 1 c1 c c c c c
1.0 1 c2 c c c c c
1.0 1 c3 c c c c c
1.0 1 c3h c c c c c
1.0 1 c3m c c c c c
1.0 1 c4h c c c c c
1.0 1 c4m c c c c c
1.0 1 c5 cp cp cp cp cp
1.0 1 c= c= c= c= c= c=
1.0 1 c=1 c= c=1 c= c=1 c=
1.0 1 c=2 c= c=2 c= c=2 c=
1.0 1 c_0 c_0 c_0 c_0 c_0 c_0
1.0 1 c_1 c_1 c_1 c_1 c_1 c_1
1.0 1 c_2 c_2 c_2 c_2 c_2 c_2
1.0 1 c_a c c c c c
1.0 1 ca+ ca+ ca+ ca+ ca+ ca+
1.0 1 cg c c c c c
1.0 1 ci cp cp cp cp cp
1.0 1 cl cl cl cl cl cl
1.0 1 co c c c c c
1.0 1 coh c c c c c
1.0 1 cp cp cp cp cp cp
1.0 1 cr cr cr cr cr cr
1.0 1 cs cp cp cp cp cp
1.0 1 ct ct ct ct ct ct
2.0 5 cz cz cz cz cz cz
1.0 1 dw h* h* h* h* h*
1.0 1 f f f f f f
1.0 1 h h h h h h
1.0 1 h* h* h* h* h* h*
1.0 1 h+ h+ h+ h+ h+ h+
3.0 10 hb hb hb hb hb hb
1.0 1 hc h h h h h
2.1 8 he he he he he he
1.0 1 hi h* hi h* h* h*
1.0 1 hn h* h* h* h* h*
1.0 1 hn2 hn2 hn2 hn2 hn2 hn2
1.0 1 ho h* h* h* h* h*
1.0 1 ho2 ho2 ho2 ho2 ho2 ho2
3.0 10 hoa hoa hoa hoa hoa hoa
3.0 10 hos hos hos hos hos hos
1.0 1 hp h h h h h
1.0 1 hs h h h h h
2.0 1 hsi hsi h h h h
1.0 1 hw h* h* h* h* h*
1.0 1 i i i i i i
2.1 8 kr kr kr kr kr kr
1.0 1 n n n n n n
1.0 1 n+ n+ n+ n+ n+ n+
1.0 1 n1 nr nr nr nr nr
1.0 1 n2 nr nr nr nr nr
1.0 1 n3m na na na na na
1.0 1 n3n n n n n n
1.0 1 n4 n+ n+ n+ n+ n+
1.0 1 n4m na na na na na
1.0 1 n4n n n n n n
1.0 1 n= n= n= n= n= n=
1.0 1 n=1 n= n=1 n= n=1 n=
1.0 1 n=2 n= n=2 n= n=2 n=
1.0 1 n_2 n_2 n_2 n_2 n_2 n_2
1.0 1 na na na na na na
1.0 1 nb nn nn nn nn nn
2.1 8 ne ne ne ne ne ne
1.0 1 nh nh nh nh nh nh
1.0 1 nh+ nh nh+ nh nh nh
1.0 1 nho nh nh nh nh nh
1.0 1 ni nh nh nh nh nh
1.0 1 nn nn nn nn nn nn
1.0 1 np np np np np np
1.0 1 npc nh nh nh nh nh
1.0 1 nr nr nr nr nr nr
1.0 1 nt nt nt nt nt nt
1.0 1 nz nz nz nz nz nz
1.0 1 o o o o o o
1.0 1 o* o* o* o* o* o*
1.0 1 o- o- o- o- o- o-
1.0 1 o3e o o o o o
1.0 1 o4e o o o o o
1.0 1 o= o= o= o- o- o-
1.0 1 o_1 o_1 o_1 o_1 o_1 o_1
1.0 1 o_2 o_2 o_2 o_2 o_2 o_2
3.0 10 oah oah oah oah oah oah
3.0 10 oas oas oas oas oas oas
3.0 10 ob ob ob ob ob ob
1.0 1 oc o o o o o
1.0 1 oe o o o o o
1.0 1 oh o o o o o
2.0 5 oo oo oo oo oo oo
1.0 1 op op op op op op
3.0 10 osh osh osh osh osh osh
1.0 1 osi osi osi osi osi osi
3.0 10 oss oss oss oss oss oss
2.0 5 oz oz oz oz oz oz
1.0 1 p p p p p p
1.0 1 p= p= p= p= p= p=
1.0 1 s s s s s s
1.0 1 s' s' s' s' s' s'
1.0 1 s- sp sp sp sp sp
1.0 1 s1 s s s s s
1.0 1 s3e s s s s s
1.0 1 s4e s s s s s
1.0 1 sc s s s s s
1.0 1 sf s' s' s' s' s'
1.0 1 sh s s s s s
1.0 1 si si si si si si
1.0 1 sio sio sio sio sio sio
1.0 1 sp sp sp sp sp sp
3.0 10 sz sz sz sz sz sz
2.1 8 xe xe xe xe xe xe
#auto_equivalence cff91_auto
! Equivalences
! ------------------------------------------
!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP
! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom
!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- -----------
2.0 1 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_
2.0 1 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_
2.0 1 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_
2.1 8 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_
2.0 1 br br br br_ br_ br_ br_ br_ br_ br_
2.0 1 c c c c_ c_ c_ c_ c_ c_ c_
2.0 1 c+ c+ c+ cr_ c_ c'_ c_ c+_ c_ c'_
2.0 1 c- c- c- c'_ c_ c'_ c_ c'_ c_ c'_
2.0 1 c1 c c c_ c_ c_ c_ c_ c_ c_
2.0 1 c2 c c c_ c_ c_ c_ c_ c_ c_
2.0 1 c3 c c c_ c_ c_ c_ c_ c_ c_
2.0 1 c3h c c c3m_ c3m_ c3m_ c_ c_ c_ c_
2.0 1 c3m c c c3m_ c3m_ c3m_ c_ c_ c_ c_
2.0 1 c4h c c c4m_ c4m_ c4m_ c_ c_ c_ c_
2.0 1 c4m c c c4m_ c4m_ c4m_ c_ c_ c_ c_
2.0 1 c5 cp cp cp_ c_ cp_ c_ cp_ c_ cp_
2.0 1 c= c= c= c=_3 c_ c=_ c_ c=_3 c_ c=_
2.0 1 c=1 c= c= c=_1 c_ c=_ c_ c=_1 c_ c=_
2.0 1 c=2 c= c= c=_2 c_ c=_ c_ c=_2 c_ c=_
2.0 1 c_0 c_0 c_0 c'_ c_ c'_ c_ c'_ c_ c'_
2.0 1 c_1 c_1 c_1 c'_ c_ c'_ c_ c'_ c_ c'_
2.0 1 c_2 c_2 c_2 c'_ c_ c'_ c_ c'_ c_ c'_
2.0 1 c_a c c c_ c_ c_ c_ c_ c_ c_
2.0 1 ca+ ca+ ca+ ca_ ca_ ca_ ca_ ca_ ca_ ca_
2.0 1 cg c c c_ c_ c_ c_ c_ c_ c_
2.0 1 ci cp ci ci_ c_ cp_ c_ cp_ c_ cp_
2.0 1 cl cl cl cl_ cl_ cl_ c_ cl_ cl_ cl_
2.0 1 co c c c_ c_ c_ c_ c_ c_ c_
2.0 1 coh c c c_ c_ c_ c_ c_ c_ c_
2.0 1 cp cp cp cp_ c_ cp_ c_ cp_ c_ cp_
2.0 1 cr cr cr cr_ c_ c'_ c_ c=_3 c_ c'_
2.0 1 cs cp cp cp_ c_ cp_ c_ cp_ c_ cp_
2.0 1 ct ct ct ct_ c_ ct_ c_ ct_ c_ ct_
2.0 5 cz cz cz c'_ c_ c'_ c_ c'_ c_ c'_
2.0 1 dw h* h* h_ h_ h_ h_ h_ h_ h_
2.0 1 f f f f_ f_ f_ f_ f_ f_ f_
2.0 1 h h h h_ h_ h_ h_ h_ h_ h_
2.0 1 h* h* h* h_ h_ h_ h_ h_ h_ h_
2.0 1 h+ h+ h+ h_ h_ h_ h_ h_ h_ h_
2.0 1 hc h h h_ h_ h_ h_ h_ h_ h_
2.1 8 he he he he_ he_ he_ he_ he_ he_ he_
2.0 1 hi h* hi h_ h_ h_ h_ h_ h_ h_
2.0 1 hn h* h* h_ h_ h_ h_ h_ h_ h_
2.0 1 hn2 hn2 hn2 h_ h_ h_ h_ h_ h_ h_
2.0 1 ho h* h* h_ h_ h_ h_ h_ h_ h_
2.0 1 ho2 ho2 ho2 h_ h_ h_ h_ h_ h_ h_
2.0 1 hp h h h_ h_ h_ h_ h_ h_ h_
2.0 1 hs h h h_ h_ h_ h_ h_ h_ h_
2.2 9 hsi hsi hsi h_ h_ h_ h_ h_ h_ h_
2.0 1 hw h* h* h_ h_ h_ h_ h_ h_ h_
2.0 1 i i i i_ i_ i_ i_ i_ i_ i_
2.1 8 kr kr kr kr_ kr_ kr_ kr_ kr_ kr_ kr_
2.0 1 n n n n_ n_ n_ n_ n_ n_ n_
2.0 1 n+ n+ n+ n+_ n_ na_ n_ na_ n_ na_
2.0 1 n1 nr nr n_ n_ n_ n_ n_ n_ nr_
2.0 1 n2 nr nr n_ n_ n_ n_ n_ n_ nr_
2.0 1 n3m na na n3m_ n3m_ n3m_ n_ na_ n_ na_
2.0 1 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_
2.0 1 n4 n+ n+ n+_ n_ na_ n_ na_ n_ na_
2.0 1 n4m na na n4m_ n4m_ n4m_ n_ na_ n_ na_
2.0 1 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_
2.0 1 n= n= n= n=_3 n_ n_ n_ n=_3 n_ n=_
2.0 1 n=1 n= n= n=_1 n_ n_ n_ n=_1 n_ n=_
2.0 1 n=2 n= n= n=_2 n_ n_ n_ n=_2 n_ n=_
2.0 1 n_2 n_2 n_2 n_ n_ n_ n_ n=_2 n_ n=_
2.0 1 na na na na_ n_ na_ n_ na_ n_ na_
2.0 1 nb nn nn np_ n_ n_ n_ n_ n_ n_
2.1 8 ne ne ne ne_ ne_ ne_ ne_ ne_ ne_ ne_
2.0 1 nh nh nh np_ n_ np_ n_ np_ n_ np_
2.0 1 nh+ nh nh+ np_ n_ np_ n_ np_ n_ np_
2.0 1 nho nh nh np_ n_ np_ n_ np_ n_ np_
2.0 1 ni nh nh ni_ n_ np_ n_ np_ n_ np_
2.0 1 nn nn nn na_ n_ n_ n_ n_ n_ n_
2.0 1 np np np np_ n_ np_ n_ np_ n_ np_
2.0 1 npc nh nh np_ n_ np_ n_ np_ n_ np_
2.0 1 nr nr nr n_ n_ n_ n_ n_ n_ nr_
2.0 1 nt nt nt nt_ n_ nt_ n_ nt_ n_ nt_
2.0 1 nz nz nz nz_ n_ nz_ n_ nz_ n_ nz_
2.0 1 o o o o_ o_ o_ o_ o_ o_ o_
2.0 1 o* o* o* o_ o_ o*_ o_ o_ o_ o_
2.0 1 o- o- o- o-_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 o3e o o o3e_ o3e_ o3e_ o_ o_ o_ o_
2.0 1 o4e o o o4e_ o4e_ o4e_ o_ o_ o_ o_
2.0 1 o= o- o- o-_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 o_1 o_1 o_1 o'_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 o_2 o_2 o_2 o'_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 oc o o o_ o_ o_ o_ o_ o_ o_
2.0 1 oe o o o_ o_ o_ o_ o_ o_ o_
2.0 1 oh o o o_ o_ o_ o_ o_ o_ o_
2.0 5 oo oo oo o'_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 op op op op_ o_ op_ o_ o_ o_ op_
2.0 1 osi osi osi o_ o_ o_ o_ o_ o_ o_
2.0 5 oz oz oz o'_ o'_ o'_ o_ o'_ o_ o'_
2.0 1 p p p p_ p_ p_ p_ p_ p_ p_
2.0 1 p= p= p= p_ p_ p_ p_ p_ p_ p_
2.0 1 s s s s_ s_ s_ s_ s_ s_ s_
2.0 1 s' s s' s'_ s'_ s_ s_ s_ s_ s_
2.0 1 s- s s- s-_ s'_ s'_ s_ s'_ s_ s'_
2.0 1 s1 s s s_ s_ s_ s_ s_ s_ s_
2.0 1 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_
2.0 1 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_
2.0 1 sc s s s_ s_ s_ s_ s_ s_ s_
2.0 1 sf s s' s'_ s'_ s_ s_ s_ s_ s_
2.0 1 sh s s s_ s_ s_ s_ s_ s_ s_
2.0 1 si si si si_ si_ si_ si_ si_ si_ si_
2.0 1 sio sio sio si_ si_ si_ si_ si_ si_ si_
2.0 1 sp sp sp sp_ s_ sp_ s_ sp_ s_ sp_
2.1 8 xe xe xe xe_ xe_ xe_ xe_ xe_ xe_ xe_
#bond_increments cff91_auto
!Ver Ref I J DeltaIJ DeltaJI
!--- --- ----- ----- ------- -------
2.1 11 Ag Ag 0.0000 0.0000
2.1 11 Al Al 0.0000 0.0000
2.1 11 Au Au 0.0000 0.0000
2.1 11 Cr Cr 0.0000 0.0000
2.1 11 Cu Cu 0.0000 0.0000
2.1 11 Fe Fe 0.0000 0.0000
2.1 11 K K 0.0000 0.0000
2.1 11 Li Li 0.0000 0.0000
2.1 11 Mo Mo 0.0000 0.0000
2.1 11 Na Na 0.0000 0.0000
2.1 11 Ni Ni 0.0000 0.0000
2.1 11 Pb Pb 0.0000 0.0000
2.1 11 Pd Pd 0.0000 0.0000
2.1 11 Pt Pt 0.0000 0.0000
2.1 11 Sn Sn 0.0000 0.0000
2.1 11 W W 0.0000 0.0000
3.0 10 az oah 0.3013 -0.3013
3.0 10 az oas 0.1694 -0.1694
3.0 10 az ob 0.0284 -0.0284
2.0 2 br br 0.0000 0.0000
2.1 8 br c -0.1600 0.1600
2.0 2 br c- -0.0281 0.0281
2.0 3 br c= -0.0800 0.0800
2.0 3 br c=1 -0.0800 0.0800
2.0 3 br c=2 -0.0800 0.0800
2.0 3 br c_0 -0.0800 0.0800
2.0 3 br c_1 -0.0800 0.0800
2.0 2 br cl 0.0507 -0.0507
2.0 3 br cp -0.0800 0.0800
2.0 2 br ct 0.0173 -0.0173
2.0 2 br f 0.2099 -0.2099
2.0 2 br h -0.1978 0.1978
2.0 2 br i -0.0110 0.0110
2.0 2 br n 0.1422 -0.1422
2.0 2 br n+ 0.2452 0.0048
2.0 2 br n= 0.1422 -0.1422
2.0 2 br n=1 0.1422 -0.1422
2.0 2 br n=2 0.1422 -0.1422
2.0 2 br na 0.0601 -0.0601
2.0 2 br nh -0.0438 0.0438
2.0 2 br nn 0.1422 -0.1422
2.0 2 br np 0.1422 -0.1422
2.0 2 br o 0.0818 -0.0818
2.0 2 br op 0.3140 -0.3140
2.0 2 br p -0.2156 0.2156
2.0 2 br s -0.0437 0.0437
2.0 2 br s' 0.0034 -0.0034
2.0 2 br si -0.3273 0.3273
2.0 2 br sp 0.0034 -0.0034
1.0 1 c c 0.0000 0.0000
1.0 1 c c- -0.2300 0.2300
1.0 1 c c= 0.0000 0.0000
1.0 1 c c=1 0.0000 0.0000
1.0 1 c c=2 0.0000 0.0000
1.0 1 c c_0 0.0000 0.0000
1.0 1 c c_1 0.0000 0.0000
2.1 8 c cl 0.1840 -0.1840
1.0 1 c cp 0.0000 0.0000
1.0 1 c cr 0.0000 0.0000
1.0 1 c ct 0.0400 -0.0400
2.1 8 c f 0.2500 -0.2500
1.0 1 c h -0.0530 0.0530
2.0 2 c i 0.1120 -0.1120
1.0 1 c n 0.2108 -0.2108
1.0 1 c n+ 0.4071 -0.1571
1.0 1 c n= 0.3000 -0.3000
1.0 1 c n=1 0.3000 -0.3000
1.0 1 c n=2 0.3000 -0.3000
2.1 7 c n_2 0.2100 -0.2100
1.0 1 c na 0.0827 -0.0827
1.0 2 c nh 0.0610 -0.0610
1.0 2 c nn 0.2108 -0.2108
1.0 3 c np 0.1100 -0.1100
1.0 1 c nr 0.4802 -0.4802
1.0 2 c nt 0.3640 -0.3640
2.1 8 c o 0.1330 -0.1330
2.1 6 c o_2 0.2250 -0.2250
2.0 4 c oz 0.0500 -0.0500
2.0 2 c p 0.0110 -0.0110
3.1 12 c p= -0.0500 0.0500
1.0 1 c s 0.0650 -0.0650
2.2 9 c si -0.1350 0.1350
2.0 2 c si -0.1767 0.1767
1.0 4 c sio -0.1000 0.1000
1.0 1 c+ nr 0.2653 0.0680
2.0 2 c- c- 0.0000 0.0000
2.0 2 c- c_0 0.1368 -0.1368
2.0 2 c- c_1 0.1368 -0.1368
2.0 2 c- cl 0.0747 -0.0747
2.0 2 c- cp -0.0424 0.0424
2.0 2 c- ct 0.0432 -0.0432
2.0 2 c- f 0.2241 -0.2241
1.0 1 c- h -0.0530 0.0530
2.0 2 c- i 0.0185 -0.0185
2.0 2 c- n 0.1607 -0.1607
2.0 2 c- n+ 0.2597 -0.0097
2.0 2 c- n= 0.1607 -0.1607
2.0 2 c- n=1 0.1607 -0.1607
2.0 2 c- n=2 0.1607 -0.1607
2.0 2 c- nh -0.0176 0.0176
2.0 2 c- nn 0.1607 -0.1607
2.0 2 c- np 0.1607 -0.1607
2.0 2 c- o 0.1012 -0.1012
1.0 1 c- o- 0.0337 -0.5337
2.0 2 c- o_1 0.3241 -0.3241
2.0 2 c- op 0.3241 -0.3241
2.0 2 c- p -0.0857 0.0857
2.0 2 c- s -0.0087 0.0087
2.0 2 c- s- -0.1223 -0.3777
2.0 2 c- si -0.2775 0.2775
2.0 1 c= c= 0.0000 0.0000
2.0 1 c= c=1 0.0000 0.0000
2.0 1 c= c=2 0.0000 0.0000
2.0 2 c= c_0 0.0000 0.0000
2.0 2 c= c_1 0.0000 0.0000
2.0 3 c= cl 0.1020 -0.1020
2.0 2 c= cp 0.0000 0.0000
2.0 2 c= ct 0.0852 -0.0852
2.0 3 c= f 0.1300 -0.1300
1.0 1 c= h -0.1268 0.1268
2.0 2 c= i 0.0642 -0.0642
1.0 1 c= n 0.0000 0.0000
2.0 2 c= n+ 0.2989 -0.0489
2.0 3 c= n= 0.3000 -0.3000
2.0 3 c= n=1 0.3000 -0.3000
2.0 3 c= n=2 0.3000 -0.3000
3.1 12 c= n_2 0.1000 -0.1000
1.0 1 c= na 0.0000 0.0000
1.0 1 c= nh 0.0000 0.0000
2.0 2 c= nn 0.0000 0.0000
1.0 1 c= np 0.0000 0.0000
1.0 1 c= o 0.0265 -0.0265
2.0 2 c= o_1 0.3583 -0.3583
2.0 2 c= op 0.3583 -0.3583
2.0 2 c= p -0.0380 0.0380
2.0 2 c= s -0.0120 0.0120
2.0 2 c= s' 0.0732 -0.0732
2.0 2 c= si -0.2270 0.2270
2.0 2 c= sp 0.0732 -0.0732
2.0 1 c=1 c=1 0.0000 0.0000
2.0 1 c=1 c=2 0.0000 0.0000
2.0 2 c=1 c_0 0.0000 0.0000
2.0 2 c=1 c_1 0.0000 0.0000
2.0 3 c=1 cl 0.1020 -0.1020
2.0 2 c=1 cp 0.0000 0.0000
2.0 2 c=1 ct 0.0852 -0.0852
2.0 3 c=1 f 0.1300 -0.1300
1.0 1 c=1 h -0.1268 0.1268
2.0 2 c=1 i 0.0642 -0.0642
1.0 1 c=1 n 0.0000 0.0000
2.0 2 c=1 n+ 0.2989 -0.0489
2.0 3 c=1 n= 0.3000 -0.3000
2.0 3 c=1 n=1 0.3000 -0.3000
2.0 3 c=1 n=2 0.3000 -0.3000
1.0 1 c=1 na 0.0000 0.0000
1.0 1 c=1 nh 0.0000 0.0000
2.0 2 c=1 nn 0.0000 0.0000
1.0 1 c=1 np 0.0000 0.0000
1.0 1 c=1 o 0.0265 -0.0265
2.0 2 c=1 o_1 0.3583 -0.3583
2.0 2 c=1 op 0.3583 -0.3583
2.0 2 c=1 p -0.0380 0.0380
2.0 2 c=1 s -0.0120 0.0120
2.0 2 c=1 s' 0.0732 -0.0732
2.0 2 c=1 si -0.2270 0.2270
2.0 2 c=1 sp 0.0732 -0.0732
2.0 1 c=2 c=2 0.0000 0.0000
2.0 2 c=2 c_0 0.0000 0.0000
2.0 2 c=2 c_1 0.0000 0.0000
2.0 3 c=2 cl 0.1020 -0.1020
2.0 2 c=2 cp 0.0000 0.0000
2.0 2 c=2 ct 0.0852 -0.0852
2.0 3 c=2 f 0.1300 -0.1300
1.0 1 c=2 h -0.1268 0.1268
2.0 2 c=2 i 0.0642 -0.0642
1.0 1 c=2 n 0.0000 0.0000
2.0 2 c=2 n+ 0.2989 -0.0489
2.0 3 c=2 n= 0.3000 -0.3000
2.0 3 c=2 n=1 0.3000 -0.3000
2.0 3 c=2 n=2 0.3000 -0.3000
3.1 12 c=2 n_2 0.1000 -0.1000
1.0 1 c=2 na 0.0000 0.0000
1.0 1 c=2 nh 0.0000 0.0000
2.0 2 c=2 nn 0.0000 0.0000
1.0 1 c=2 np 0.0000 0.0000
1.0 1 c=2 o 0.0265 -0.0265
2.1 8 c=2 o= 0.1200 -0.1200
2.0 2 c=2 o_1 0.3583 -0.3583
2.0 2 c=2 op 0.3583 -0.3583
2.0 2 c=2 p -0.0380 0.0380
2.0 2 c=2 s -0.0120 0.0120
2.0 2 c=2 s' 0.0732 -0.0732
2.0 2 c=2 si -0.2270 0.2270
2.0 2 c=2 sp 0.0732 -0.0732
2.0 2 c_0 c_0 0.0000 0.0000
2.0 2 c_0 c_1 0.0000 0.0000
2.0 3 c_0 cl 0.1020 -0.1020
2.0 2 c_0 cp 0.0000 0.0000
2.0 2 c_0 ct -0.0927 0.0927
2.0 3 c_0 f 0.1300 -0.1300
1.0 1 c_0 h -0.0456 0.0456
2.0 2 c_0 i -0.1291 0.1291
1.0 1 c_0 n 0.0000 0.0000
2.0 2 c_0 n+ 0.1331 0.1169
2.0 2 c_0 n= 0.0362 -0.0362
2.0 2 c_0 n=1 0.0362 -0.0362
2.0 2 c_0 n=2 0.0362 -0.0362
2.0 2 c_0 nh -0.1422 0.1422
2.0 2 c_0 nn 0.0362 -0.0362
2.0 2 c_0 np 0.0362 -0.0362
2.0 2 c_0 nt 0.1641 -0.1641
1.0 1 c_0 o 0.0030 -0.0030
1.0 1 c_0 o_1 0.3964 -0.3964
1.0 1 c_0 op 0.0283 -0.0283
2.0 2 c_0 p -0.2396 0.2396
2.0 2 c_0 s -0.0140 0.0140
2.0 3 c_0 s' 0.0000 0.0000
2.0 2 c_0 si -0.4405 0.4405
1.0 1 c_0 sp -0.0130 0.0130
2.0 2 c_1 c_1 0.0000 0.0000
2.0 3 c_1 cl 0.1020 -0.1020
2.1 6 c_1 cp 0.0180 -0.0180
2.0 2 c_1 cp 0.0000 0.0000
2.0 2 c_1 ct -0.0927 0.0927
2.0 3 c_1 f 0.1300 -0.1300
1.0 1 c_1 h -0.0456 0.0456
2.0 2 c_1 i -0.1291 0.1291
1.0 1 c_1 n 0.0000 0.0000
2.0 2 c_1 n+ 0.1331 0.1169
2.0 2 c_1 n= 0.0362 -0.0362
2.0 2 c_1 n=1 0.0362 -0.0362
2.0 2 c_1 n=2 0.0362 -0.0362
2.1 7 c_1 n_2 0.1110 -0.1110
2.0 2 c_1 nh -0.1422 0.1422
2.0 2 c_1 nn 0.0362 -0.0362
2.0 2 c_1 np 0.0362 -0.0362
2.0 2 c_1 nt 0.1641 -0.1641
1.0 1 c_1 o 0.0030 -0.0030
2.1 6 c_1 o_1 0.5310 -0.5310
2.1 6 c_1 o_2 0.1710 -0.1710
1.0 1 c_1 op 0.0283 -0.0283
2.0 2 c_1 p -0.2396 0.2396
2.0 2 c_1 s -0.0140 0.0140
2.0 3 c_1 s' 0.0000 0.0000
2.0 2 c_1 si -0.4405 0.4405
1.0 1 c_1 sp -0.0130 0.0130
2.1 7 c_2 n_2 0.1110 -0.1110
2.1 7 c_2 o_1 0.5850 -0.5850
2.1 7 c_2 o_2 0.1890 -0.1890
2.0 2 cl cl 0.0000 0.0000
2.0 3 cl cp -0.1020 0.1020
2.0 2 cl ct -0.0319 0.0319
2.0 2 cl f 0.1589 -0.1589
2.0 2 cl h -0.2404 0.2404
2.0 2 cl i -0.0623 0.0623
2.0 2 cl n 0.0897 -0.0897
2.0 2 cl n+ 0.1858 0.0642
2.0 2 cl n= 0.0897 -0.0897
2.0 2 cl n=1 0.0897 -0.0897
2.0 2 cl n=2 0.0897 -0.0897
2.0 2 cl na 0.0117 -0.0117
2.0 2 cl nh -0.0854 0.0854
2.0 2 cl nn 0.0897 -0.0897
2.0 2 cl np 0.0897 -0.0897
2.0 2 cl o 0.0367 -0.0367
2.0 2 cl op 0.2585 -0.2585
2.0 2 cl p -0.2544 0.2544
3.1 12 cl p= -0.1200 0.1200
2.0 2 cl s -0.0898 0.0898
2.0 2 cl s' -0.0457 0.0457
2.0 2 cl si -0.3598 0.3598
2.0 2 cl sp -0.0457 0.0457
1.0 1 cp cp 0.0000 0.0000
2.0 2 cp ct 0.0852 -0.0852
2.0 3 cp f 0.1300 -0.1300
1.0 1 cp h -0.1268 0.1268
2.0 2 cp i 0.0642 -0.0642
1.0 1 cp n 0.0000 0.0000
2.0 2 cp n+ 0.2989 -0.0489
2.0 2 cp n= 0.1993 -0.1993
2.0 2 cp n=1 0.1993 -0.1993
2.0 2 cp n=2 0.1993 -0.1993
2.1 7 cp n_2 0.2370 -0.2370
1.0 1 cp na 0.0000 0.0000
1.0 1 cp nh -0.0500 0.0500
1.0 1 cp nn 0.0827 -0.0827
1.0 1 cp np 0.2405 -0.2405
1.0 1 cp o 0.0265 -0.0265
2.0 2 cp o_1 0.3964 -0.3964
2.1 6 cp o_2 0.2790 -0.2790
1.0 1 cp op 0.0283 -0.0283
2.0 4 cp oz 0.1700 -0.1700
1.0 2 cp p -0.0380 0.0380
3.1 12 cp p= -0.0600 0.0600
2.0 2 cp s -0.0120 0.0120
2.0 2 cp s' 0.0732 -0.0732
2.2 9 cp si -0.1170 0.1170
2.0 2 cp si -0.2270 0.2270
1.0 4 cp sio -0.1500 0.1500
1.0 1 cp sp -0.0130 0.0130
1.0 1 cr n= 0.4000 -0.4000
1.0 1 cr n=1 0.4000 -0.4000
1.0 1 cr n=2 0.4000 -0.4000
2.0 2 cr nr 0.0000 -0.0000
1.0 1 ct ct 0.0000 0.0000
2.0 2 ct f 0.1873 -0.1873
2.0 2 ct h -0.2052 0.2052
2.0 2 ct i -0.0281 0.0281
2.0 2 ct n 0.1204 -0.1204
2.0 2 ct n+ 0.0992 0.1508
2.0 2 ct n= 0.1204 -0.1204
2.0 2 ct n=1 0.1204 -0.1204
2.0 2 ct n=2 0.1204 -0.1204
2.0 2 ct na -0.0636 0.0636
2.0 2 ct nh -0.0568 0.0568
2.0 2 ct nn 0.0920 -0.0920
2.0 2 ct np 0.1204 -0.1204
2.0 2 ct nt 0.1204 -0.1204
2.0 2 ct o 0.0675 -0.0675
2.0 2 ct p -0.1335 0.1335
2.0 2 ct s -0.0522 0.0522
2.0 2 ct si -0.3266 0.3266
2.0 4 cz oo 0.5000 -0.5000
2.0 4 cz oz 0.1000 -0.1000
2.0 2 f f 0.0000 0.0000
2.0 2 f h -0.3823 0.3823
1.0 4 f h* -0.4089 0.4089
2.0 2 f i -0.2234 0.2234
2.0 2 f n -0.0731 0.0731
2.0 2 f n+ 0.0062 0.2438
2.0 2 f n= -0.0731 0.0731
2.0 2 f n=1 -0.0731 0.0731
2.0 2 f n=2 -0.0731 0.0731
2.0 2 f na -0.1415 0.1415
2.0 2 f nh -0.2220 0.2220
2.0 2 f nn -0.0731 0.0731
2.0 2 f np -0.0731 0.0731
2.0 2 f o -0.1077 0.1077
2.0 2 f op 0.0888 -0.0888
2.0 2 f p -0.3869 0.3869
3.1 12 f p= -0.1800 0.1800
2.0 2 f s -0.2380 0.2380
2.0 2 f s' -0.2011 0.2011
2.0 2 f si -0.4789 0.4789
2.0 2 f sp -0.2011 0.2011
2.0 2 h h 0.0000 0.0000
2.0 2 h i 0.1923 -0.1923
2.0 2 h op 0.4943 -0.4943
2.0 2 h p -0.0356 0.0356
3.1 12 h p= -0.0500 0.0500
2.0 2 h s 0.1392 -0.1392
2.0 2 h s' 0.1932 -0.1932
2.2 9 h si -0.1260 0.1260
2.0 2 h si -0.1537 0.1537
1.0 4 h sio -0.1300 0.1300
2.0 2 h sp 0.1932 -0.1932
1.0 1 h* n 0.4395 -0.4395
2.0 2 h* n= 0.3278 -0.3278
2.0 2 h* n=1 0.3278 -0.3278
2.0 2 h* n=2 0.3278 -0.3278
1.0 1 h* na 0.2487 -0.2487
1.0 1 h* nh 0.3925 -0.3925
1.0 1 h* nn 0.2487 -0.2487
2.0 2 h* np 0.3278 -0.3278
1.0 1 h* nr 0.4068 -0.4068
2.0 2 h* nt 0.3278 -0.3278
1.0 1 h* o 0.4241 -0.4241
1.0 1 h* o* 0.3991 -0.3991
1.0 4 h* osi 0.3400 -0.3400
1.0 1 h+ n+ 0.2800 -0.0300
3.0 10 hb ob 0.0839 -0.0839
1.0 1 hi nh 0.3925 0.1075
2.1 7 hn2 n_2 0.3780 -0.3780
2.1 6 ho2 o_2 0.4230 -0.4230
2.0 4 ho2 oz 0.4500 -0.4500
3.0 10 hoa oah 0.0575 -0.0575
3.0 10 hos osh 0.0641 -0.0641
2.2 9 hsi si -0.1260 0.1260
2.0 2 i i 0.0000 0.0000
2.0 2 i n 0.1554 -0.1554
2.0 2 i n+ 0.2615 -0.0115
2.0 2 i n= 0.1554 -0.1554
2.0 2 i n=1 0.1554 -0.1554
2.0 2 i n=2 0.1554 -0.1554
2.0 2 i na 0.0714 -0.0714
2.0 2 i nh -0.0356 0.0358
2.0 2 i nn 0.1554 -0.1554
2.0 2 i np 0.1554 -0.1554
2.0 2 i o 0.0924 -0.0924
2.0 2 i op 0.3297 -0.3297
2.0 2 i p -0.2110 0.2110
2.0 2 i s -0.0345 0.0345
2.0 2 i s' 0.0140 -0.0140
2.0 2 i si -0.3263 0.3263
2.0 2 i sp 0.0140 -0.0140
2.0 2 n n 0.0000 0.0000
2.0 2 n n+ 0.0883 0.1617
2.0 2 n n= 0.0000 0.0000
2.0 2 n n=1 0.0000 0.0000
2.0 2 n n=2 0.0000 0.0000
2.0 2 n na -0.0742 0.0742
2.0 2 n nh -0.1637 0.1637
2.0 2 n nn 0.0000 0.0000
2.0 2 n np 0.0000 0.0000
2.0 2 n o -0.0427 0.0427
2.0 2 n o_1 0.1684 -0.1684
2.0 2 n op 0.1684 -0.1684
2.0 2 n p -0.3359 0.3359
3.1 12 n p= -0.1200 0.1200
2.0 2 n s -0.1753 0.1753
2.0 2 n s' -0.1346 0.1346
2.0 2 n si -0.4368 0.4368
2.0 2 n sp -0.1346 0.1346
2.0 2 n+ n+ 0.0000 0.0000
2.0 2 n+ n= 0.1617 0.0883
2.0 2 n+ n=1 0.1617 0.0883
2.0 2 n+ n=2 0.1617 0.0883
2.0 2 n+ na 0.0850 0.1650
2.0 2 n+ nh -0.0044 0.2544
2.0 2 n+ nn 0.1617 0.0883
2.0 2 n+ np 0.1617 0.0883
2.0 2 n+ o 0.1250 0.1250
2.0 2 n+ o_1 0.3418 -0.0918
2.0 2 n+ op 0.3418 -0.0918
2.0 2 n+ p -0.1994 0.4494
2.0 2 n+ s -0.0255 0.2755
2.0 2 n+ s' 0.0159 0.2341
2.0 2 n+ si -0.3083 0.5583
2.0 2 n+ sp 0.0159 0.2341
2.0 2 n= n= 0.0000 0.0000
2.0 2 n= n=1 0.0000 0.0000
2.0 2 n= n=2 0.0000 0.0000
2.0 2 n= na -0.0742 0.0742
2.0 2 n= nh -0.1637 0.1637
2.0 2 n= nn 0.0000 0.0000
2.0 2 n= np 0.0000 0.0000
2.0 2 n= o -0.0427 0.0427
2.0 2 n= o_1 0.1684 -0.1684
2.0 2 n= op 0.1684 -0.1684
2.0 2 n= p -0.3359 0.3359
3.1 12 n= p= -0.3500 0.3500
2.0 2 n= s -0.1753 0.1753
2.0 2 n= s' -0.1346 0.1346
2.0 2 n= si -0.4368 0.4368
2.0 2 n= sp -0.1346 0.1346
2.0 2 n=1 n=1 0.0000 0.0000
2.0 2 n=1 n=2 0.0000 0.0000
2.0 2 n=1 na -0.0742 0.0742
2.0 2 n=1 nh -0.1637 0.1637
2.0 2 n=1 nn 0.0000 0.0000
2.0 2 n=1 np 0.0000 0.0000
2.0 2 n=1 o -0.0427 0.0427
2.0 2 n=1 o_1 0.1684 -0.1684
2.0 2 n=1 op 0.1684 -0.1684
2.0 2 n=1 p -0.3359 0.3359
2.0 2 n=1 s -0.1753 0.1753
2.0 2 n=1 s' -0.1346 0.1346
2.0 2 n=1 si -0.4368 0.4368
2.0 2 n=1 sp -0.1346 0.1346
2.0 2 n=2 n=2 0.0000 0.0000
2.0 2 n=2 na -0.0742 0.0742
2.0 2 n=2 nh -0.1637 0.1637
2.0 2 n=2 nn 0.0000 0.0000
2.0 2 n=2 np 0.0000 0.0000
2.0 2 n=2 o -0.0427 0.0427
2.0 2 n=2 o= 0.1684 -0.1684
2.0 2 n=2 o_1 0.1684 -0.1684
2.0 2 n=2 op 0.1684 -0.1684
2.0 2 n=2 p -0.3359 0.3359
2.0 2 n=2 s -0.1753 0.1753
2.0 2 n=2 s' -0.1346 0.1346
2.0 2 n=2 si -0.4368 0.4368
2.0 2 n=2 sp -0.1346 0.1346
2.0 2 na na 0.0000 0.0000
2.0 2 na nh -0.0919 0.0919
2.0 2 na nn 0.0371 -0.0371
2.0 2 na np 0.0742 -0.0742
2.0 2 na o 0.0254 -0.0254
2.0 2 na o_1 0.2369 -0.2369
2.0 2 na op 0.2369 -0.2369
2.0 2 na p -0.2518 0.2518
2.0 2 na s -0.0966 0.0966
2.0 2 na s' -0.0551 0.0551
2.0 2 na si -0.3501 0.3501
2.0 2 na sp -0.0551 0.0551
2.0 2 nh nh 0.0000 0.0000
2.0 2 nh nn 0.1637 -0.1637
1.0 1 nh np -0.2823 0.2823
2.0 2 nh o -0.1090 -0.1090
2.0 2 nh o_1 0.3148 -0.3148
2.0 2 nh op 0.3148 -0.3148
2.0 2 nh p -0.1375 0.1375
2.0 2 nh s 0.0046 -0.0046
2.0 2 nh s' 0.0454 -0.0454
2.0 2 nh si -0.2278 0.2278
2.0 2 nh sp 0.0454 -0.0454
2.0 2 nn nn 0.0000 0.0000
2.0 2 nn np 0.0000 0.0000
2.0 2 nn o -0.0427 0.0427
2.0 2 nn o_1 0.1684 -0.1684
2.0 2 nn op 0.1684 -0.1684
2.0 2 nn p -0.3359 0.3359
2.0 2 nn s -0.1753 0.1753
2.0 2 nn s' -0.1346 0.1346
2.0 2 nn si -0.4368 0.4368
2.0 2 nn sp -0.1346 0.1346
1.0 1 np np 0.0000 0.0000
2.0 2 np o -0.0427 0.0427
2.0 2 np o_1 0.1684 -0.1684
2.0 2 np op 0.1684 -0.1684
2.0 2 np p -0.3359 0.3359
2.0 2 np s -0.1753 0.1753
2.0 2 np s' -0.1346 0.1346
2.0 2 np si -0.4368 0.4368
2.0 2 np sp -0.1346 0.1346
2.1 8 nt nt 0.0000 0.0000
2.1 8 nz nz 0.0000 0.0000
2.0 2 o o 0.0000 0.0000
2.0 2 o op 0.1962 -0.1962
2.0 2 o p -0.2548 0.2548
3.1 12 o p= -0.1400 0.1400
2.0 2 o s -0.1143 0.1143
2.0 2 o s' -0.0766 0.0766
2.0 2 o si -0.3425 0.3425
2.0 2 o sp -0.0766 0.0766
2.0 3 o- p -0.8500 0.3500
2.1 8 o- s' -0.1143 0.1143
2.1 8 o= o= 0.0000 0.0000
2.1 8 o= s' -0.1143 0.1143
2.0 2 o_1 o_1 0.0000 0.0000
2.0 2 o_1 op 0.0000 0.0000
2.0 2 o_1 p -0.4933 0.4933
2.0 2 o_1 s -0.3386 0.3386
2.0 2 o_1 s' -0.3024 0.3024
2.0 2 o_1 si -0.5883 0.5883
2.0 2 o_1 sp -0.3024 0.3024
3.0 10 oas sz -0.1265 0.1265
3.0 10 ob sz -0.1392 0.1392
2.0 2 op op 0.0000 0.0000
2.0 2 op p -0.4933 0.4933
2.0 2 op s -0.3386 0.3386
2.0 2 op s' -0.3024 0.3024
2.0 2 op si -0.5883 0.5883
2.0 2 op sp -0.3024 0.3024
3.0 10 osh sz -0.1303 0.1303
1.0 4 osi sio -0.2200 0.2200
3.0 10 oss sz -0.1309 0.1309
2.0 2 p p 0.0000 0.0000
2.0 2 p s 0.1600 -0.1600
2.0 2 p s' 0.2106 -0.2106
2.0 2 p s- 0.1824 -0.6824
2.0 2 p si -0.1069 0.1069
2.0 2 p sp 0.2106 -0.2106
2.0 2 s s 0.0000 0.0000
2.0 2 s s' 0.0455 -0.0455
2.0 2 s si -0.2634 0.2634
2.0 2 s sp 0.0455 -0.0455