./pcff+.frc output for 779: Na2SO4-1m-NVT 1ns-ST2ns
Status:
finished
!MD forcefield 1
#version pcff+.frc 1.0 12-August-2010
#version pcff+.frc 1.1 7-September-2010
#version pcff+.frc 2.0 15-September-2010
#version pcff+.frc 3.1 26-August-2013
#version pcff+.frc 3.2 15-December-2015
#version pcff+.frc 3.3 07-September-2018
#version pcff+.frc 3.4 06-January-2019
#version pcff+.frc 3.5 05-June-2022
#version pcff+.frc 3.6 03-February-2023
#version pcff+.frc 3.7 31-May-2023
!MD 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
#elements Ag Al Ar Au Br C Ca Cl Cr Cu F Fe H He I K Kr Li Mo N Na Ne Ni O P Pb Pd Pt S Si Sn W Xe
#define pcff
!Ver Ref Function Label
!--- --- ------------------------------ ------
1.0 1 atom_types pcff
1.0 1 equivalence pcff
2.0 1 auto_equivalence pcff_auto
2.0 1 bond_increments pcff
!pws 2.0 1 quadratic_bond pcff_auto
1.0 1 quartic_bond pcff
!pws 2.0 1 quadratic_angle pcff_auto
1.0 1 quartic_angle pcff
!pws 2.0 1 torsion_1 pcff_auto
1.0 1 torsion_3 pcff
2.0 2 wilson_out_of_plane pcff pcff_auto
2.0 1 nonbond(9-6) pcff
1.0 1 bond-bond pcff
1.0 1 bond-bond_1_3 pcff
1.0 1 bond-angle pcff
1.0 1 angle-angle pcff
1.0 1 end_bond-torsion_3 pcff
1.0 1 middle_bond-torsion_3 pcff
1.0 1 angle-torsion_3 pcff
1.0 1 angle-angle-torsion_1 pcff
! 1.0 1 torsion-torsion_1 pcff
3.0 2 templates pcff
#atom_types pcff
> Atom type definitions for any variant of pcff
> 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 pcff
! 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 pcff_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 pcff
!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
2.0 2 s' s' 0.0000 0.0000
2.0 2 s' si -0.3172 0.3172
2.0 2 s' sp 0.0000 0.0000
2.2 9 si si 0.0000 0.0000
2.0 2 si si 0.0000 0.0000
2.0 2 si sp 0.3172 -0.3172
2.0 2 sp sp 0.0000 0.0000
#quadratic_bond pcff_auto
> E = K2 * (R - R0)^2
!Ver Ref I J R0 K2
!--- --- ----- ----- ------- --------
2.0 2 br_ br_ 2.2900 175.6329
2.0 2 br_ c'_ 1.8750 228.2808
2.0 2 br_ c3m_ 1.9200 223.6000
2.0 2 br_ c4m_ 1.9200 223.6000
2.0 2 br_ c=_ 1.8800 253.7008
2.0 3 br_ c=_1 1.8800 253.7008
2.0 3 br_ c=_2 1.8800 253.7008
2.0 3 br_ c=_3 1.8800 253.7008
2.0 2 br_ c_ 1.9200 223.6000
2.0 2 br_ cl_ 2.1320 209.1876
2.0 2 br_ cp_ 1.9200 223.6000
2.0 2 br_ ct_ 1.8250 268.8528
2.0 2 br_ f_ 1.7950 193.5000
2.0 2 br_ h_ 1.5080 314.1728
2.0 2 br_ i_ 2.4660 165.6156
2.0 2 br_ n+_ 1.8370 196.5940
2.0 2 br_ n3m_ 1.8370 203.8340
2.0 2 br_ n4m_ 1.8370 203.8340
2.0 2 br_ n=_ 1.8100 259.1980
2.0 3 br_ n=_1 1.8100 259.1980
2.0 3 br_ n=_2 1.8100 259.1980
2.0 3 br_ n=_3 1.8100 259.1980
2.0 2 br_ n_ 1.8100 206.3980
2.0 2 br_ na_ 1.8370 203.8340
2.0 2 br_ np_ 1.8100 259.1980
2.0 2 br_ o'_ 1.7550 233.2954
2.0 2 br_ o_ 1.7980 284.7988
2.0 2 br_ op_ 1.7550 260.8954
2.0 2 br_ p_ 2.1800 183.1472
2.0 2 br_ s'_ 2.1450 187.6017
2.0 2 br_ s3e_ 2.1750 187.8836
2.0 2 br_ s4e_ 2.1750 187.8836
2.0 2 br_ s_ 2.1750 187.8836
2.0 2 br_ si_ 2.2350 180.2320
2.0 2 br_ sp_ 2.1450 172.8017
2.0 2 c'_ c'_ 1.5000 266.4000
2.0 2 c'_ c3m_ 1.5200 283.0924
2.0 2 c'_ c4m_ 1.5200 283.0924
2.0 2 c'_ c=_ 1.5000 322.8000
2.0 3 c'_ c=_1 1.5000 322.8000
2.0 3 c'_ c=_2 1.5000 322.8000
2.0 3 c'_ c=_3 1.5000 322.8000
2.0 2 c'_ c_ 1.5200 283.0924
2.0 2 c'_ cl_ 1.7270 249.8588
2.0 2 c'_ cp_ 1.5000 284.3316
2.0 2 c'_ ct_ 1.4200 311.1492
2.0 2 c'_ f_ 1.3900 217.7092
2.0 2 c'_ h_ 1.1050 340.6175
2.0 2 c'_ i_ 2.0610 208.6024
2.0 2 c'_ n3m_ 1.4460 272.0000
2.0 2 c'_ n4m_ 1.4000 332.0000
2.0 2 c'_ n=_ 1.4050 296.2996
2.0 3 c'_ n=_1 1.4050 296.2996
2.0 3 c'_ n=_2 1.4050 296.2996
2.0 3 c'_ n=_3 1.4050 296.2996
2.0 2 c'_ n_ 1.3600 388.0000
2.0 2 c'_ np_ 1.4050 296.2996
2.0 2 c'_ o'_ 1.2200 615.3220
2.0 2 c'_ o-_ 1.2500 572.8860
2.0 2 c'_ o_ 1.3400 400.0000
2.0 2 c'_ op_ 1.3500 294.1008
2.0 2 c'_ p_ 1.7200 241.3820
2.0 2 c'_ s'_ 1.6110 510.2775
2.0 2 c'_ s-_ 1.6800 280.3060
2.0 2 c'_ s3e_ 1.7700 175.0035
2.0 2 c'_ s4e_ 1.7700 175.0035
2.0 2 c'_ s_ 1.7700 175.0035
2.0 2 c'_ si_ 1.8300 239.3552
2.0 2 c'_ sp_ 1.7400 215.3532
2.0 2 c3m_ c3m_ 1.5100 322.7158
2.0 2 c3m_ c4m_ 1.5260 322.7158
2.0 2 c3m_ c=_ 1.5000 322.8000
2.0 3 c3m_ c=_1 1.5000 322.8000
2.0 3 c3m_ c=_2 1.5000 322.8000
2.0 3 c3m_ c=_3 1.5000 322.8000
2.0 2 c3m_ c_ 1.5260 322.7158
2.0 2 c3m_ cl_ 1.7610 314.0000
2.0 2 c3m_ cp_ 1.5100 283.0924
2.0 2 c3m_ ct_ 1.4000 340.0000
2.0 2 c3m_ f_ 1.3630 496.0000
2.0 2 c3m_ h_ 1.1050 340.6175
2.0 2 c3m_ i_ 2.1200 200.0000
2.0 2 c3m_ n+_ 1.4620 270.8836
2.0 2 c3m_ n3m_ 1.4850 356.5988
2.0 2 c3m_ n4m_ 1.4700 356.5988
2.0 2 c3m_ n=_ 1.4750 336.8000
2.0 3 c3m_ n=_1 1.4750 336.8000
2.0 3 c3m_ n=_2 1.4750 336.8000
2.0 3 c3m_ n=_3 1.4750 336.8000
2.0 2 c3m_ n_ 1.4600 377.5752
2.0 2 c3m_ na_ 1.4700 356.5988
2.0 2 c3m_ np_ 1.4750 336.8000
2.0 2 c3m_ o'_ 1.3800 318.9484
2.0 2 c3m_ o3e_ 1.4340 273.2000
2.0 2 c3m_ o4e_ 1.4250 273.2000
2.0 2 c3m_ o_ 1.4250 273.2000
2.0 2 c3m_ op_ 1.3800 346.5484
2.0 2 c3m_ p_ 1.7500 249.1344
2.0 2 c3m_ s'_ 1.7700 257.3324
2.0 2 c3m_ s3e_ 1.8000 228.0000
2.0 2 c3m_ s4e_ 1.8000 228.0000
2.0 2 c3m_ s_ 1.8000 228.0000
2.0 2 c3m_ si_ 1.8090 238.0000
2.0 2 c3m_ sp_ 1.7700 242.5324
2.0 2 c4m_ c4m_ 1.5520 322.7158
2.0 2 c4m_ c=_ 1.5000 322.8000
2.0 3 c4m_ c=_1 1.5000 322.8000
2.0 3 c4m_ c=_2 1.5000 322.8000
2.0 3 c4m_ c=_3 1.5000 322.8000
2.0 2 c4m_ c_ 1.5260 322.7158
2.0 2 c4m_ cl_ 1.7610 314.0000
2.0 2 c4m_ cp_ 1.5100 283.0924
2.0 2 c4m_ ct_ 1.4000 340.0000
2.0 2 c4m_ f_ 1.3630 496.0000
2.0 2 c4m_ h_ 1.1050 340.6175
2.0 2 c4m_ i_ 2.1200 200.0000
2.0 2 c4m_ n+_ 1.4620 270.8836
2.0 2 c4m_ n3m_ 1.4700 356.5988
2.0 2 c4m_ n4m_ 1.4670 356.5988
2.0 2 c4m_ n=_ 1.4750 336.8000
2.0 3 c4m_ n=_1 1.4750 336.8000
2.0 3 c4m_ n=_2 1.4750 336.8000
2.0 3 c4m_ n=_3 1.4750 336.8000
2.0 2 c4m_ n_ 1.4600 377.5752
2.0 2 c4m_ na_ 1.4700 356.5988
2.0 2 c4m_ np_ 1.4750 336.8000
2.0 2 c4m_ o'_ 1.3800 318.9484
2.0 2 c4m_ o3e_ 1.4250 273.2000
2.0 2 c4m_ o4e_ 1.4462 273.2000
2.0 2 c4m_ o_ 1.4250 273.2000
2.0 2 c4m_ op_ 1.3800 346.5484
2.0 2 c4m_ p_ 1.7500 249.1344
2.0 2 c4m_ s'_ 1.7700 257.3324
2.0 2 c4m_ s3e_ 1.8000 228.0000
2.0 2 c4m_ s4e_ 1.8470 228.0000
2.0 2 c4m_ s_ 1.8000 228.0000
2.0 2 c4m_ si_ 1.8090 238.0000
2.0 2 c4m_ sp_ 1.7700 242.5324
2.0 2 c=_ c=_ 1.3300 655.2000
2.0 2 c=_ c_ 1.5000 322.8000
2.0 2 c=_ cl_ 1.7320 278.5132
2.0 2 c=_ cp_ 1.5000 322.8000
2.0 2 c=_ ct_ 1.4250 337.6424
2.0 2 c=_ f_ 1.3950 285.1320
2.0 2 c=_ h_ 1.0900 361.6000
2.0 2 c=_ i_ 2.0660 233.4432
2.0 2 c=_ n3m_ 1.4370 273.7168
2.0 2 c=_ n4m_ 1.4370 273.7168
2.0 2 c=_ n=_ 1.2600 560.0000
2.0 2 c=_ n_ 1.4100 279.0740
2.0 2 c=_ na_ 1.4370 273.7168
2.0 2 c=_ np_ 1.4100 331.8740
2.0 2 c=_ o'_ 1.3550 312.9116
2.0 2 c=_ o_ 1.3680 355.1988
2.0 2 c=_ op_ 1.3550 340.5116
2.0 2 c=_ p_ 1.7250 250.9988
2.0 2 c=_ s'_ 1.7450 255.7880
2.0 2 c=_ s3e_ 1.7750 254.9440
2.0 2 c=_ s4e_ 1.7750 254.9440
2.0 2 c=_ s_ 1.7750 254.9440
2.0 2 c=_ si_ 1.8350 241.0424
2.0 2 c=_ sp_ 1.7450 240.9880
2.0 3 c=_1 c=_1 1.4800 320.0000
2.0 3 c=_1 c=_2 1.4800 320.0000
2.0 3 c=_1 c=_3 1.3300 655.2000
2.0 3 c=_1 c_ 1.5000 322.8000
2.0 3 c=_1 cl_ 1.7320 278.5132
2.0 3 c=_1 cp_ 1.5000 322.8000
2.0 3 c=_1 ct_ 1.4250 337.6424
2.0 3 c=_1 f_ 1.3950 285.1320
2.0 3 c=_1 h_ 1.0900 361.6000
2.0 3 c=_1 i_ 2.0660 233.4432
2.0 3 c=_1 n3m_ 1.4370 273.7168
2.0 3 c=_1 n4m_ 1.4370 273.7168
2.0 3 c=_1 n=_1 1.4100 331.8740
2.0 3 c=_1 n=_2 1.4100 331.8740
2.0 3 c=_1 n=_3 1.2600 560.0000
2.0 3 c=_1 n_ 1.4100 279.0740
2.0 3 c=_1 na_ 1.4370 273.7168
2.0 3 c=_1 np_ 1.4100 331.8740
2.0 3 c=_1 o'_ 1.3550 312.9116
2.0 3 c=_1 o_ 1.3680 355.1988
2.0 3 c=_1 op_ 1.3550 340.5116
2.0 3 c=_1 p_ 1.7250 250.9988
2.0 3 c=_1 s'_ 1.7450 255.7880
2.0 3 c=_1 s3e_ 1.7750 254.9440
2.0 3 c=_1 s4e_ 1.7750 254.9440
2.0 3 c=_1 s_ 1.7750 254.9440
2.0 3 c=_1 si_ 1.8350 241.0424
2.0 3 c=_1 sp_ 1.7450 240.9880
2.0 3 c=_2 c=_2 1.4100 480.0000
2.0 3 c=_2 c=_3 1.4800 320.0000
2.0 3 c=_2 c_ 1.5000 322.8000
2.0 3 c=_2 cl_ 1.7320 278.5132
2.0 3 c=_2 cp_ 1.5000 322.8000
2.0 3 c=_2 ct_ 1.4250 337.6424
2.0 3 c=_2 f_ 1.3950 285.1320
2.0 3 c=_2 h_ 1.0900 361.6000
2.0 3 c=_2 i_ 2.0660 233.4432
2.0 3 c=_2 n3m_ 1.4370 273.7168
2.0 3 c=_2 n4m_ 1.4370 273.7168
2.0 3 c=_2 n=_1 1.4100 331.8740
2.0 3 c=_2 n=_2 1.3430 493.5268
2.0 3 c=_2 n=_3 1.4100 331.8740
2.0 3 c=_2 n_ 1.4100 279.0740
2.0 3 c=_2 na_ 1.4370 273.7168
2.0 3 c=_2 np_ 1.4100 331.8740
2.0 3 c=_2 o'_ 1.3550 312.9116
2.0 3 c=_2 o_ 1.3680 355.1988
2.0 3 c=_2 op_ 1.3550 340.5116
2.0 3 c=_2 p_ 1.7250 250.9988
2.0 3 c=_2 s'_ 1.7450 255.7880
2.0 3 c=_2 s3e_ 1.7750 254.9440
2.0 3 c=_2 s4e_ 1.7750 254.9440
2.0 3 c=_2 s_ 1.7750 254.9440
2.0 3 c=_2 si_ 1.8350 241.0424
2.0 3 c=_2 sp_ 1.7450 240.9880
2.0 3 c=_3 c=_3 1.3300 655.2000
2.0 3 c=_3 c_ 1.5000 322.8000
2.0 3 c=_3 cl_ 1.7320 278.5132
2.0 3 c=_3 cp_ 1.5000 322.8000
2.0 3 c=_3 ct_ 1.4250 337.6424
2.0 3 c=_3 f_ 1.3950 285.1320
2.0 3 c=_3 h_ 1.0900 361.6000
2.0 3 c=_3 i_ 2.0660 233.4432
2.0 3 c=_3 n3m_ 1.4370 273.7168
2.0 3 c=_3 n4m_ 1.4370 273.7168
2.0 3 c=_3 n=_1 1.2600 560.0000
2.0 3 c=_3 n=_2 1.4100 331.8740
2.0 3 c=_3 n=_3 1.2600 560.0000
2.0 3 c=_3 n_ 1.4100 279.0740
2.0 3 c=_3 na_ 1.4370 273.7168
2.0 3 c=_3 np_ 1.4100 331.8740
2.0 3 c=_3 o'_ 1.3550 312.9116
2.0 3 c=_3 o_ 1.3680 355.1988
2.0 3 c=_3 op_ 1.3550 340.5116
2.0 3 c=_3 p_ 1.7250 250.9988
2.0 3 c=_3 s'_ 1.7450 255.7880
2.0 3 c=_3 s3e_ 1.7750 254.9440
2.0 3 c=_3 s4e_ 1.7750 254.9440
2.0 3 c=_3 s_ 1.7750 254.9440
2.0 3 c=_3 si_ 1.8350 241.0424
2.0 3 c=_3 sp_ 1.7450 240.9880
2.0 2 c_ c_ 1.5260 322.7158
2.0 2 c_ cl_ 1.7610 314.0000
2.0 2 c_ cp_ 1.5100 283.0924
2.0 2 c_ ct_ 1.4000 340.0000
2.0 2 c_ f_ 1.3630 496.0000
2.0 2 c_ h_ 1.1050 340.6175
2.0 2 c_ i_ 2.1200 200.0000
2.0 2 c_ n+_ 1.4620 270.8836
2.0 2 c_ n3m_ 1.4700 356.5988
2.0 2 c_ n4m_ 1.4700 356.5988
2.0 2 c_ n=_ 1.4750 336.8000
2.0 3 c_ n=_1 1.4750 336.8000
2.0 3 c_ n=_2 1.4750 336.8000
2.0 3 c_ n=_3 1.4750 336.8000
2.0 2 c_ n_ 1.4600 377.5752
2.0 2 c_ na_ 1.4700 356.5988
2.0 2 c_ np_ 1.4750 336.8000
2.0 2 c_ o'_ 1.3800 318.9484
2.0 2 c_ o_ 1.4250 273.2000
2.0 2 c_ op_ 1.3800 346.5484
2.0 2 c_ p_ 1.7500 249.1344
2.0 2 c_ s'_ 1.7700 257.3324
2.0 2 c_ s_ 1.8000 228.0000
2.0 2 c_ si_ 1.8090 238.0000
2.0 2 c_ sp_ 1.7700 242.5324
2.0 2 ci_ ci_ 1.3900 280.0000
2.0 2 ci_ h_ 1.0800 363.4164
2.0 2 ci_ ni_ 1.3800 320.0000
2.0 2 cl_ cl_ 1.9880 236.5339
2.0 2 cl_ cp_ 1.7610 314.0000
2.0 2 cl_ ct_ 1.6770 292.1952
2.0 2 cl_ f_ 1.6470 207.1180
2.0 2 cl_ h_ 1.3600 345.9024
2.0 2 cl_ i_ 2.3180 189.3396
2.0 2 cl_ n+_ 1.6890 217.7248
2.0 2 cl_ n3m_ 1.6890 226.4260
2.0 2 cl_ n4m_ 1.6890 226.4260
2.0 2 cl_ n=_ 1.6620 280.3604
2.0 3 cl_ n=_1 1.6620 280.3604
2.0 3 cl_ n=_2 1.6620 280.3604
2.0 3 cl_ n=_3 1.6620 280.3604
2.0 2 cl_ n_ 1.6620 227.5604
2.0 2 cl_ na_ 1.6890 226.4260
2.0 2 cl_ np_ 1.6620 280.3604
2.0 2 cl_ o'_ 1.6070 251.7939
2.0 2 cl_ o_ 1.6500 307.0632
2.0 2 cl_ op_ 1.6070 279.3939
2.0 2 cl_ p_ 2.0430 208.8228
2.0 2 cl_ s'_ 1.9970 211.1368
2.0 2 cl_ s3e_ 2.0270 212.0812
2.0 2 cl_ s4e_ 2.0270 212.0812
2.0 2 cl_ s_ 2.0270 212.0812
2.0 2 cl_ si_ 2.0870 207.9748
2.0 2 cl_ sp_ 1.9970 196.3368
2.0 2 cp_ cp_ 1.3900 480.0000
2.0 2 cp_ ct_ 1.4000 321.6716
2.0 2 cp_ f_ 1.3630 496.0000
2.0 2 cp_ h_ 1.0800 363.4164
2.0 2 cp_ i_ 2.0410 217.4512
2.0 2 cp_ n+_ 1.4120 251.3344
2.0 2 cp_ n3m_ 1.4200 280.0000
2.0 2 cp_ n4m_ 1.4200 280.0000
2.0 2 cp_ n=_ 1.3850 316.0380
2.0 3 cp_ n=_1 1.3850 316.0380
2.0 3 cp_ n=_2 1.3850 316.0380
2.0 3 cp_ n=_3 1.3850 316.0380
2.0 2 cp_ n_ 1.4200 280.0000
2.0 2 cp_ na_ 1.4120 257.7752
2.0 2 cp_ np_ 1.3500 440.0000
2.0 2 cp_ o'_ 1.3300 297.4852
2.0 2 cp_ o_ 1.3700 384.0000
2.0 2 cp_ op_ 1.3700 420.0000
2.0 2 cp_ p_ 1.7000 235.0428
2.0 2 cp_ s'_ 1.7200 239.8024
2.0 2 cp_ s3e 1.7300 228.0000
2.0 2 cp_ s4e 1.7300 228.0000
2.0 2 cp_ s_ 1.7300 228.0000
2.0 2 cp_ si_ 1.8100 225.1676
2.0 2 cp_ sp_ 1.7106 320.0000
2.0 2 cr_ n=_ 1.2600 560.0000
2.0 3 cr_ n=_1 1.2600 560.0000
2.0 3 cr_ n=_2 1.2600 560.0000
2.0 3 cr_ n=_3 1.2600 560.0000
2.0 2 cr_ n_ 1.3200 388.0000
2.0 2 ct_ ct_ 1.2040 800.0000
2.0 2 ct_ f_ 1.3400 278.3932
2.0 2 ct_ h_ 1.0530 316.9016
2.0 2 ct_ i_ 2.0110 248.9268
2.0 2 ct_ n+_ 1.3820 278.3768
2.0 2 ct_ n3m_ 1.3820 286.8096
2.0 2 ct_ n4m_ 1.3820 286.8096
2.0 2 ct_ n=_ 1.3550 342.2448
2.0 3 ct_ n=_1 1.3550 342.2448
2.0 3 ct_ n=_2 1.3550 342.2448
2.0 3 ct_ n=_3 1.3550 342.2448
2.0 2 ct_ n_ 1.3550 289.4448
2.0 2 ct_ na_ 1.3820 286.8096
2.0 2 ct_ nt_ 1.1580 880.0000
2.0 2 ct_ o'_ 1.3000 318.8680
2.0 2 ct_ o_ 1.3130 367.8164
2.0 2 ct_ op_ 1.3000 346.4680
2.0 2 ct_ p_ 1.6700 273.4668
2.0 2 ct_ s'_ 1.6900 270.8344
2.0 2 ct_ s3e_ 1.7200 271.4328
2.0 2 ct_ s4e_ 1.7200 271.4328
2.0 2 ct_ s_ 1.7200 271.4328
2.0 2 ct_ si_ 1.7800 267.2964
2.0 2 ct_ sp_ 1.6900 256.0344
2.0 2 d_ d_ 0.7416 398.2392
2.0 2 f_ f_ 1.4170 259.0683
2.0 2 f_ h_ 1.0230 520.7304
2.0 2 f_ i_ 1.9810 174.1664
2.0 2 f_ n+_ 1.3520 178.0372
2.0 2 f_ n3m_ 1.3520 200.9852
2.0 2 f_ n4m_ 1.3520 200.9852
2.0 2 f_ n=_ 1.3250 242.1856
2.0 3 f_ n=_1 1.3250 242.1856
2.0 3 f_ n=_2 1.3250 242.1856
2.0 3 f_ n=_3 1.3250 242.1856
2.0 2 f_ n_ 1.3250 189.3856
2.0 2 f_ na_ 1.3520 200.9852
2.0 2 f_ np_ 1.3250 242.1856
2.0 2 f_ o'_ 1.2700 204.0505
2.0 2 f_ o_ 1.4180 224.0000
2.0 2 f_ op_ 1.2700 231.6505
2.0 2 f_ p_ 1.5400 230.3664
2.0 2 f_ s'_ 1.6600 195.3021
2.0 2 f_ s3e_ 1.6900 204.8184
2.0 2 f_ s4e_ 1.6900 204.8184
2.0 2 f_ s_ 1.6900 204.8184
2.0 2 f_ si_ 1.5870 297.3400
2.0 2 f_ sp_ 1.6600 180.5021
2.0 2 h_ h_ 0.7461 398.7301
2.0 2 h_ i_ 1.6940 292.0432
2.0 2 h_ n+_ 1.0650 461.1848
2.0 2 h_ n3m_ 1.0260 457.4592
2.0 2 h_ n4m_ 1.0260 457.4592
2.0 2 h_ n=_ 1.0380 551.2061
2.0 3 h_ n=_1 1.0380 551.2061
2.0 3 h_ n=_2 1.0380 551.2061
2.0 3 h_ n=_3 1.0380 551.2061
2.0 2 h_ n_ 1.0260 483.4512
2.0 2 h_ na_ 1.0260 457.4592
2.0 2 h_ np_ 1.0260 483.4512
2.0 2 h_ o'_ 0.9830 458.4610
2.0 2 h_ o_ 0.9600 493.8480
2.0 2 h_ op_ 0.9830 486.0610
2.0 2 h_ p_ 1.4300 224.0000
2.0 2 h_ s'_ 1.3730 316.8138
2.0 2 h_ s3e_ 1.3300 274.1288
2.0 2 h_ s4e_ 1.3300 274.1288
2.0 2 h_ s_ 1.3300 274.1288
2.0 2 h_ si_ 1.4630 288.3168
2.0 2 h_ sp_ 1.3730 236.5449
2.0 2 i_ i_ 2.6620 123.2110
2.0 2 i_ n+_ 2.0230 177.2764
2.0 2 i_ n3m_ 2.0230 184.0104
2.0 2 i_ n4m_ 2.0230 184.0104
2.0 2 i_ n=_ 1.9960 239.4972
2.0 3 i_ n=_1 1.9960 239.4972
2.0 3 i_ n=_2 1.9960 239.4972
2.0 3 i_ n=_3 1.9960 239.4972
2.0 2 i_ n_ 1.9960 186.6972
2.0 2 i_ na_ 2.0230 184.0104
2.0 2 i_ np_ 1.9960 239.4972
2.0 2 i_ o'_ 1.9410 213.2317
2.0 2 i_ o_ 1.9840 264.9868
2.0 2 i_ op_ 1.9410 240.8317
2.0 2 i_ p_ 2.3110 162.7080
2.0 2 i_ s'_ 2.3310 167.6272
2.0 2 i_ s3e_ 2.3610 167.7624
2.0 2 i_ s4e_ 2.3610 167.7624
2.0 2 i_ s_ 2.3610 167.7624
2.0 2 i_ si_ 2.4210 158.9664
2.0 2 i_ sp_ 2.3310 152.8272
2.0 2 n+_ n+_ 1.3940 193.5604
2.0 2 n+_ n3m_ 1.3940 211.1592
2.0 2 n+_ n4m_ 1.3940 211.1592
2.0 2 n+_ n=_ 1.3670 263.4360
2.0 3 n+_ n=_1 1.3670 263.4360
2.0 3 n+_ n=_2 1.3670 263.4360
2.0 3 n+_ n=_3 1.3670 263.4360
2.0 2 n+_ n_ 1.3670 210.6360
2.0 2 n+_ na_ 1.3940 211.1592
2.0 2 n+_ np_ 1.3670 263.4360
2.0 2 n+_ o'_ 1.3120 234.1060
2.0 2 n+_ o_ 1.3250 291.0020
2.0 2 n+_ op_ 1.3120 261.7060
2.0 2 n+_ p_ 1.6820 209.1536
2.0 2 n+_ s'_ 1.7020 198.0952
2.0 2 n+_ s_ 1.7320 200.1168
2.0 2 n+_ si_ 1.7920 206.9412
2.0 2 n+_ sp_ 1.7020 183.2952
2.0 2 n3m_ n3m_ 1.3940 220.8000
2.0 2 n3m_ n4m_ 1.3940 220.8000
2.0 2 n3m_ n=_ 1.3670 274.4968
2.0 3 n3m_ n=_1 1.3670 274.4968
2.0 3 n3m_ n=_2 1.3670 274.4968
2.0 3 n3m_ n=_3 1.3670 274.4968
2.0 2 n3m_ n_ 1.3670 221.6968
2.0 2 n3m_ na_ 1.3940 220.8000
2.0 2 n3m_ np_ 1.3670 274.4968
2.0 2 n3m_ o'_ 1.3120 246.5760
2.0 2 n3m_ o_ 1.3250 301.3500
2.0 2 n3m_ op_ 1.3120 274.1760
2.0 2 n3m_ p_ 1.6820 210.5400
2.0 2 n3m_ s'_ 1.7020 205.7752
2.0 2 n3m_ s3e_ 1.7320 206.9404
2.0 2 n3m_ s4e_ 1.7320 206.9404
2.0 2 n3m_ s_ 1.7320 206.9404
2.0 2 n3m_ si_ 1.7920 204.4236
2.0 2 n3m_ sp_ 1.7020 190.9752
2.0 2 n4m_ n4m_ 1.3940 220.8000
2.0 2 n4m_ n=_ 1.3670 274.4968
2.0 3 n4m_ n=_1 1.3670 274.4968
2.0 3 n4m_ n=_2 1.3670 274.4968
2.0 3 n4m_ n=_3 1.3670 274.4968
2.0 2 n4m_ n_ 1.3670 221.6968
2.0 2 n4m_ na_ 1.3940 220.8000
2.0 2 n4m_ np_ 1.3670 274.4968
2.0 2 n4m_ o'_ 1.3120 246.5760
2.0 2 n4m_ o_ 1.3250 301.3500
2.0 2 n4m_ op_ 1.3120 274.1760
2.0 2 n4m_ p_ 1.6820 210.5400
2.0 2 n4m_ s'_ 1.7020 205.7752
2.0 2 n4m_ s3e_ 1.7320 206.9404
2.0 2 n4m_ s4e_ 1.7320 206.9404
2.0 2 n4m_ s_ 1.7320 206.9404
2.0 2 n4m_ si_ 1.7920 204.4236
2.0 2 n4m_ sp_ 1.7020 190.9752
2.0 2 n=_ n=_ 1.2100 651.2000
2.0 2 n=_ n_ 1.3400 272.8000
2.0 2 n=_ na_ 1.3670 274.4968
2.0 2 n=_ np_ 1.3400 325.6000
2.0 2 n=_ o'_ 1.1600 575.8720
2.0 2 n=_ o_ 1.2980 354.0632
2.0 2 n=_ op_ 1.2850 319.9080
2.0 2 n=_ p_ 1.6550 272.7524
2.0 2 n=_ s'_ 1.5900 489.2400
2.0 2 n=_ s3e_ 1.7050 263.4208
2.0 2 n=_ s4e_ 1.7050 263.4208
2.0 2 n=_ s_ 1.7050 263.4208
2.0 2 n=_ si_ 1.7650 269.6064
2.0 2 n=_ sp_ 1.6750 246.2844
2.0 3 n=_1 n=_1 1.3400 325.6000
2.0 3 n=_1 n=_2 1.3400 325.6000
2.0 3 n=_1 n=_3 1.2100 651.2000
2.0 3 n=_1 n_ 1.3400 272.8000
2.0 3 n=_1 na_ 1.3670 274.4968
2.0 3 n=_1 np_ 1.3400 325.6000
2.0 3 n=_1 o'_ 1.2850 292.3080
2.0 3 n=_1 o_ 1.2980 354.0632
2.0 3 n=_1 op_ 1.2850 319.9080
2.0 3 n=_1 p_ 1.6550 272.7524
2.0 3 n=_1 s'_ 1.6750 261.0844
2.0 3 n=_1 s3e_ 1.7050 263.4208
2.0 3 n=_1 s4e_ 1.7050 263.4208
2.0 3 n=_1 s_ 1.7050 263.4208
2.0 3 n=_1 si_ 1.7650 269.6064
2.0 3 n=_1 sp_ 1.6750 246.2844
2.0 3 n=_2 n=_2 1.2760 488.0000
2.0 2 n=_2 n=_3 1.3400 325.6000
2.0 3 n=_2 n_ 1.3400 272.8000
2.0 3 n=_2 na_ 1.3670 274.4968
2.0 3 n=_2 np_ 1.3400 325.6000
2.0 3 n=_2 o'_ 1.2225 434.0900
2.0 3 n=_2 o_ 1.2980 354.0632
2.0 3 n=_2 op_ 1.2850 319.9080
2.0 3 n=_2 p_ 1.6550 272.7524
2.0 3 n=_2 s'_ 1.6325 375.1624
2.0 3 n=_2 s3e_ 1.7050 263.4208
2.0 3 n=_2 s4e_ 1.7050 263.4208
2.0 3 n=_2 s_ 1.7050 263.4208
2.0 3 n=_2 si_ 1.7650 269.6064
2.0 3 n=_2 sp_ 1.6750 246.2844
2.0 3 n=_3 n=_3 1.2100 651.2000
2.0 3 n=_3 n_ 1.3400 272.8000
2.0 3 n=_3 na_ 1.3670 274.4968
2.0 3 n=_3 np_ 1.3400 325.6000
2.0 3 n=_3 o'_ 1.1600 575.8720
2.0 3 n=_3 o_ 1.2980 354.0632
2.0 3 n=_3 op_ 1.2850 319.9080
2.0 3 n=_3 p_ 1.6550 272.7524
2.0 3 n=_3 s'_ 1.5900 489.2400
2.0 3 n=_3 s3e_ 1.7050 263.4208
2.0 3 n=_3 s4e_ 1.7050 263.4208
2.0 2 n=_3 s_ 1.7050 263.4208
2.0 3 n=_3 si_ 1.7650 269.6064
2.0 2 n=_3 sp_ 1.6750 246.2844
2.0 2 n_ n_ 1.3400 220.0000
2.0 2 n_ na_ 1.3670 221.6968
2.0 2 n_ np_ 1.3400 272.8000
2.0 2 n_ o'_ 1.2850 239.5080
2.0 2 n_ o_ 1.2980 301.2632
2.0 2 n_ op_ 1.2850 267.1080
2.0 2 n_ p_ 1.6550 219.9524
2.0 2 n_ s'_ 1.6750 208.2844
2.0 2 n_ s3e_ 1.7050 210.6208
2.0 2 n_ s4e_ 1.7050 210.6208
2.0 2 n_ s_ 1.7050 210.6208
2.0 2 n_ si_ 1.7650 216.8064
2.0 2 n_ sp_ 1.6750 193.4844
2.0 2 na_ na_ 1.3940 220.8000
2.0 2 na_ np_ 1.3670 274.4968
2.0 2 na_ o'_ 1.3120 246.5760
2.0 2 na_ o_ 1.3250 301.3500
2.0 2 na_ op_ 1.3120 274.1760
2.0 2 na_ p_ 1.6820 210.5400
2.0 2 na_ s'_ 1.7020 205.7752
2.0 2 na_ s3e_ 1.7320 206.9404
2.0 2 na_ s4e_ 1.7320 206.9404
2.0 2 na_ s_ 1.7320 206.9404
2.0 2 na_ si_ 1.7920 204.4236
2.0 2 na_ sp_ 1.7020 190.9752
2.0 2 np_ np_ 1.3400 408.0000
2.0 2 np_ o'_ 1.2850 292.3080
2.0 2 np_ o_ 1.2980 354.0632
2.0 2 np_ op_ 1.2850 319.9080
2.0 2 np_ p_ 1.6550 272.7524
2.0 2 np_ s'_ 1.6750 261.0844
2.0 2 np_ s3e_ 1.7050 263.4208
2.0 2 np_ s4e_ 1.7050 263.4208
2.0 2 np_ s_ 1.7050 263.4208
2.0 2 np_ si_ 1.7650 269.6064
2.0 2 np_ sp_ 1.6750 246.2844
2.0 2 nt_ nt_ 1.0976 1632.4955
2.0 2 nz_ nz_ 1.0976 1632.4955
2.0 2 o'_ o'_ 1.1100 484.8000
2.0 2 o'_ o_ 1.2430 323.1720
2.0 2 o'_ op_ 1.2300 272.4000
2.0 2 o'_ p_ 1.4800 524.0000
2.0 2 o'_ s'_ 1.5400 421.5188
2.0 2 o'_ s3e_ 1.6500 239.5744
2.0 2 o'_ s4e_ 1.6500 239.5744
2.0 2 o'_ s_ 1.5900 360.4188
2.0 2 o'_ si_ 1.6500 454.7464
2.0 2 o'_ sp_ 1.5600 341.2736
2.0 2 o-_ p_ 1.4800 428.0000
2.0 2 o_ o_ 1.2080 833.6868
2.0 2 o_ op_ 1.2430 350.7720
2.0 2 o_ p_ 1.6100 245.2000
2.0 2 o_ s'_ 1.6330 286.7584
2.0 2 o_ s3e_ 1.6930 288.0848
2.0 2 o_ s4e_ 1.6930 288.0848
2.0 2 o_ s_ 1.6930 288.0848
2.0 2 o_ si_ 1.6650 392.8000
2.0 2 o_ sp_ 1.6330 271.9584
2.0 2 op_ op_ 1.2300 300.0000
2.0 2 op_ p_ 1.6300 286.0904
2.0 2 op_ s'_ 1.6200 262.9744
2.0 2 op_ s3e_ 1.6800 266.7748
2.0 2 op_ s4e_ 1.6800 266.7748
2.0 2 op_ s_ 1.6800 266.7748
2.0 2 op_ si 1.5870 292.2400
2.0 2 op_ sp_ 1.6500 247.8440
2.0 2 p_ p_ 1.9700 176.0000
2.0 2 p_ s'_ 1.9700 255.2524
2.0 2 p_ s-_ 1.9800 210.9800
2.0 2 p_ s3e_ 2.0200 186.8792
2.0 2 p_ s4e_ 2.0200 186.8792
2.0 2 p_ s_ 2.0200 186.8792
2.0 2 p_ si_ 1.9170 168.2072
2.0 2 p_ sp_ 1.9900 175.1796
2.0 2 s'_ s'_ 1.9700 320.0000
2.0 2 s'_ s3e_ 2.0400 189.9260
2.0 2 s'_ s4e_ 2.0400 189.9260
2.0 2 s'_ s_ 2.0400 189.9260
2.0 2 s'_ si_ 2.0800 247.5744
2.0 2 s'_ sp_ 1.9900 240.0000
2.0 2 s3e_ s3e_ 2.0000 180.0000
2.0 2 s3e_ s4e_ 2.0000 180.0000
2.0 2 s3e_ s_ 2.1000 160.0000
2.0 2 s3e_ si_ 2.1300 177.2928
2.0 2 s3e_ sp_ 2.0400 175.1260
2.0 2 s4e_ s4e_ 2.0000 180.0000
2.0 2 s4e_ s_ 2.1000 160.0000
2.0 2 s4e_ si_ 2.1300 177.2928
2.0 2 s4e_ sp_ 2.0400 175.1260
2.0 2 s_ s_ 2.0547 180.0000
2.0 2 s_ si_ 2.1300 177.2928
2.0 2 s_ sp_ 2.0400 175.1260
2.0 2 si_ si_ 2.1900 144.0000
2.0 2 si_ sp_ 2.1000 167.4260
2.0 2 sp_ sp_ 2.0100 160.0000
#quartic_bond pcff
> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4
!Ver Ref I J R0 K2 K3 K4
!--- --- ----- ----- ------- -------- -------- --------
3.0 10 az oah 1.6987 330.3950 -600.3590 662.1600
3.0 10 az oas 1.6614 378.8170 -590.1830 419.2000
3.0 10 az ob 2.2643 131.8700 462.6760 650.2020
2.1 8 br c 1.9390 151.1370 0.0000 0.0000
2.1 8 c c 1.5300 299.6700 -501.7700 679.8100
1.0 1 c c 1.5300 299.6700 -501.7700 679.8100
1.0 1 c c- 1.5483 253.0800 -449.0300 457.3200
1.0 1 c c= 1.5060 312.3517 -582.1861 339.8971
1.0 1 c c=1 1.5060 312.3517 -582.1861 339.8971
1.0 1 c c=2 1.5060 312.3517 -582.1861 339.8971
2.1 8 c c_0 1.5140 312.3719 -465.8290 473.8300
1.0 1 c c_1 1.5202 253.7067 -423.0370 396.9000
2.1 8 c cl 1.7900 194.3190 0.0000 0.0000
1.0 1 c cp 1.5010 321.9021 -521.8208 572.1628
2.1 8 c f 1.3900 403.0320 0.0000 0.0000
2.1 8 c h 1.1010 345.0000 -691.8900 844.6000
1.0 1 c h 1.1010 341.0000 -691.8900 844.6000
1.0 1 c n 1.4520 327.1657 -547.8990 526.5000
1.0 1 c n+ 1.5185 293.1700 -603.7882 629.6900
1.1 1 c n= 1.4750 336.0000 0.0000 0.0000
1.1 1 c n=1 1.4750 336.0000 0.0000 0.0000
1.1 1 c n=2 1.4750 336.0000 0.0000 0.0000
2.1 7 c n_2 1.4632 319.1593 -586.3243 961.4143
1.0 1 c na 1.4570 365.8052 -699.6368 998.4842
1.0 1 c nr 1.4695 340.2400 -589.4800 854.5300
1.0 1 c o 1.4200 400.3954 -835.1951 1313.0142
2.2 7 c o_2 1.4300 326.7273 -608.5306 689.0333
2.1 6 c o_2 1.4457 326.7273 -608.5306 689.0333
2.0 5 c oz 1.4457 326.7273 -608.5306 689.0333
1.0 1 c s 1.8230 225.2768 -327.7057 488.9722
2.2 9 c si 1.8995 189.6536 -279.4210 307.5135
1.0 4 c sio 1.9073 157.0049 -237.7023 356.0328
1.0 1 c+ nr 1.3834 380.4600 -814.4300 1153.3000
1.0 1 c- h 1.1331 241.0600 -574.7800 853.7500
1.0 1 c- o- 1.2339 711.3500 -1543.9000 1858.6000
1.0 1 c= c= 1.3521 545.2663 -1005.6330 1225.7415
3.1 12 c= c=1 1.3400 543.9900 -1238.2025 1644.0282
1.0 1 c= c=1 1.3521 545.2663 -1005.6330 1225.7415
1.0 1 c= c=2 1.3521 545.2663 -1005.6330 1225.7415
3.1 12 c= c_1 1.4600 270.1200 -433.2519 405.3601
1.0 1 c= h 1.0883 365.7679 -725.5404 781.6621
3.1 12 c= n_2 1.3600 380.8100 -725.2168 805.6459
3.1 12 c=1 c=2 1.4400 304.9700 -519.7458 516.7039
1.0 1 c=1 h 1.0883 365.7679 -725.5404 781.6621
3.1 12 c=2 c=2 1.3400 543.9900 -1238.2025 1644.0282
3.1 12 c=2 c_1 1.4600 270.1200 -433.2519 405.3601
1.0 1 c=2 h 1.0883 365.7679 -725.5404 781.6621
2.1 8 c=2 o= 1.1600 1112.0000 0.0000 0.0000
2.1 8 c=2 s' 1.5526 567.3600 0.0000 0.0000
2.1 8 c_0 cp 1.4890 339.3574 -655.7236 670.2362
2.1 8 c_0 h 1.1220 304.8631 -623.3705 700.2828
2.1 8 c_0 o_1 1.2160 823.7948 -1878.7940 2303.5311
2.1 6 c_1 cp 1.4890 339.3574 -655.7236 670.2362
1.0 1 c_1 h 1.1110 325.5717 -632.1990 726.0003
1.0 1 c_1 n 1.4160 359.1591 -558.4730 1146.3810
2.1 8 c_1 n_2 1.3660 390.6783 -768.3798 923.2418
1.0 1 c_1 o 1.3649 368.7309 -832.4784 1274.0231
2.1 6 c_1 o_1 1.2020 851.1403 -1918.4882 2160.7659
1.0 1 c_1 o_1 1.2195 820.7018 -1875.1000 2303.7600
2.1 6 c_1 o_2 1.3683 367.1481 -794.7908 1055.2319
2.1 7 c_2 n_2 1.3580 440.6783 -828.3798 1423.2418
2.1 7 c_2 o_1 1.2063 854.2903 -1922.3407 2101.6824
2.1 7 c_2 o_2 1.3598 391.3310 -788.5655 1212.3812
3.1 12 cl p= 2.0378 158.7770 -239.1290 210.0844
2.1 8 cp cp 1.4170 470.8361 -627.6179 1327.6345
2.0 5 cp cp 1.3823 476.2720 -869.7532 1281.3640
1.0 1 cp cp 1.4314 356.0904 -627.6179 1327.6345
2.1 8 cp h 1.0982 372.8251 -803.4526 894.3173
2.0 5 cp h 1.0731 374.9058 -799.8437 899.9151
2.1 7 cp n_2 1.4390 344.0452 -652.1208 1022.2242
1.0 1 cp nh 1.3749 477.5202 -848.5592 1022.3909
1.0 1 cp nn 1.3912 447.0438 -784.5346 886.1671
1.0 1 cp np 1.3485 508.8587 -977.6914 1772.5134
1.0 1 cp o 1.3768 428.8798 -738.2351 1114.9655
2.1 6 cp o_2 1.4098 387.9119 -715.9186 660.2442
1.0 1 cp op 1.3597 547.5169 -834.0665 544.3090
2.0 5 cp oz 1.3828 387.9119 -715.9186 660.2442
3.1 12 cp p= 1.7886 197.7015 -332.2507 325.7157
2.2 9 cp si 1.8634 233.2433 -276.8692 161.6659
1.0 1 cp sp 1.7053 364.2568 -457.7758 291.1498
1.1 2 cr n= 1.2600 560.0000 0.0000 0.0000
1.1 1 cr n=1 1.2600 560.0000 0.0000 0.0000
1.1 1 cr n=2 1.2600 560.0000 0.0000 0.0000
1.1 2 cr nr 1.3200 388.0000 0.0000 0.0000
2.0 5 cz oo 1.1953 854.2903 -1922.3407 2301.6824
2.0 5 cz oz 1.3398 391.3310 -788.5655 1212.3812
1.0 4 f f 1.4200 330.3795 -647.0052 760.1593
1.0 4 f h* 0.9170 695.3795 -1736.0052 2430.1593
3.1 12 f p= 1.5632 379.1441 -882.3835 1197.9185
2.1 8 h h 0.7414 414.0000 0.0000 0.0000
3.1 12 h p= 1.3861 285.2043 -575.6851 677.8456
1.0 1 h s 1.3261 275.1123 -531.3181 562.9630
2.2 9 h si 1.4783 202.7798 -305.3603 280.2685
1.0 4 h sio 1.4802 187.1010 -280.7306 258.8998
1.0 1 h* n 1.0100 462.7500 -1053.6300 1545.7570
3.1 12 h* n= 1.0025 540.1120 -1500.2952 2431.0081
1.0 1 h* na 1.0060 466.7400 -1073.6018 1251.1056
1.0 1 h* nh 1.0053 463.9230 -1050.8070 1284.7262
1.0 1 h* nn 1.0012 465.8608 -1066.2360 1496.5647
1.0 1 h* nr 1.0023 462.3900 -1044.6000 1468.7000
1.0 1 h* o 0.9650 532.5062 -1282.9050 2004.7658
1.2 3 h* o* 0.9700 563.2800 -1428.2200 1902.1200
1.0 4 h* osi 0.9494 540.3633 -1311.8663 2132.4446
1.0 1 h+ n+ 1.0119 448.6300 -963.1917 1248.4000
3.0 10 hb ob 0.9513 665.5370 -1616.9700 2259.4700
1.1 2 hi nh 1.0053 463.9230 -1050.8070 1284.7262
2.1 7 hn2 n_2 0.9959 495.8294 -1092.7239 1441.1290
2.1 6 ho2 o_2 0.9520 534.2994 -1287.1937 1889.1396
2.0 5 ho2 oz 0.9520 534.2994 -1287.1937 1889.1396
3.0 10 hoa oah 0.9421 719.2330 -1606.4200 2199.7200
3.0 10 hos osh 0.9457 702.8730 -1531.8700 1814.8300
3.1 12 n p= 1.6580 329.1660 -713.7949 902.9188
3.1 12 n= p= 1.5880 429.1660 -751.4047 767.4308
1.0 1 nh np 1.3204 646.7598 -1639.8800 6799.7099
1.0 1 np np 1.3121 513.0111 -873.6366 1634.3437
2.1 8 nz nz 1.0977 1652.4000 0.0000 0.0000
3.1 12 o p= 1.6090 333.0981 -726.6232 924.6198
2.1 8 o= o= 1.2074 847.4400 0.0000 0.0000
2.1 8 o= s' 1.4308 743.7600 0.0000 0.0000
3.0 10 oas sz 1.5923 392.6680 -1004.4800 3452.8601
3.0 10 ob sz 1.6446 393.6690 -989.8420 1461.9800
3.0 10 osh sz 1.6125 420.0240 -845.6110 1438.6300
1.0 4 osi sio 1.6562 306.1232 -517.3424 673.7067
3.0 10 oss sz 1.6155 325.4430 -943.3640 1454.6700
1.0 1 s s 2.0559 197.6560 -196.1366 644.4103
2.2 9 si si 2.3384 114.2164 -140.4212 80.7084
#quadratic_angle pcff_auto
> E = K2 * (Theta - Theta0)^2
!Ver Ref I J K Theta0 K2
!--- --- ----- ----- ----- -------- -------
2.0 2 * c'_ * 120.0000 65.0000
2.0 2 *1 c'_ si_ 120.0000 34.6000
2.0 2 *2 c'_ h_ 110.0000 55.0000
2.0 2 *3 c'_ f_ 120.0000 99.0000
2.0 2 *4 c'_ s'_ 123.0000 80.0000
2.0 2 *5 c'_ s3e_ 120.0000 40.0000
2.0 2 *5 c'_ s4e_ 120.0000 40.0000
2.0 2 *5 c'_ s_ 120.0000 40.0000
2.0 2 *6 c'_ o'_ 120.0000 68.0000
2.0 2 *7 c'_ o_ 110.0000 122.0000
2.0 2 *8 c'_ n3m_ 120.0000 53.5000
2.0 2 *8 c'_ n4m_ 120.0000 53.5000
2.0 2 *8 c'_ n_ 120.0000 53.5000
2.0 2 *9 c'_ c3m_ 120.0000 40.0000
2.0 2 *9 c'_ c4m_ 120.0000 40.0000
2.0 2 *9 c'_ c_ 120.0000 40.0000
2.0 2 c_ c'_ c_ 115.0000 40.0000
2.0 2 c_ c'_ n3m_ 114.0000 82.0000
2.0 2 c_ c'_ n4m_ 114.0000 82.0000
2.0 2 c_ c'_ n_ 114.0000 82.0000
2.0 2 h_ c'_ h_ 117.0200 26.3900
2.0 2 h_ c'_ o'_ 120.0000 55.0000
2.0 2 n3m_ c'_ o'_ 125.0000 145.0000
2.0 2 n4m_ c'_ o'_ 123.0000 145.0000
2.0 2 n_ c'_ n_ 120.0000 102.0000
2.0 2 n_ c'_ o'_ 123.0000 145.0000
2.0 2 o'_ c'_ o_ 123.0000 145.0000
2.0 2 * c3m_ * 109.5000 60.0000
2.0 2 *1 c3m_ si_ 112.3000 34.6000
2.0 2 *2 c3m_ h_ 109.5000 44.0000
2.0 2 *3 c3m_ f_ 107.8000 95.0000
2.0 2 *4 c3m_ s'_ 109.5000 62.0000
2.0 2 *4 c3m_ s3e_ 109.5000 62.0000
2.0 2 *4 c3m_ s4e_ 109.5000 62.0000
2.0 2 *4 c3m_ s_ 109.5000 62.0000
2.0 2 *5 c3m_ o'_ 109.5000 70.0000
2.0 2 *5 c3m_ o3e_ 109.5000 70.0000
2.0 2 *5 c3m_ o4e_ 109.5000 70.0000
2.0 2 *5 c3m_ o_ 109.5000 70.0000
2.0 2 *6 c3m_ n3m_ 109.5000 50.0000
2.0 2 *6 c3m_ n4m_ 109.5000 50.0000
2.0 2 *6 c3m_ n_ 109.5000 50.0000
2.0 2 *7 c3m_ c3m_ 109.5000 46.0000
2.0 2 *7 c3m_ c4m_ 109.5000 46.0000
2.0 2 *7 c3m_ c_ 109.5000 46.0000
2.0 2 c3m_ c3m_ c3m_ 60.0000 46.0000
2.0 2 c3m_ c3m_ n3m_ 60.0000 50.0000
2.0 2 c3m_ c3m_ n_ 112.0000 50.0000
2.0 2 c3m_ c3m_ o3e_ 60.0000 70.0000
2.0 2 c3m_ c3m_ s3e_ 60.0000 62.0000
2.0 2 c4m_ c3m_ n_ 112.0000 50.0000
2.0 2 c_ c3m_ n_ 112.0000 50.0000
2.0 2 f_ c3m_ h_ 107.1000 62.0000
2.0 2 n3m_ c3m_ n3m_ 60.0000 50.0000
2.0 2 s3e_ c3m_ s3e_ 60.0000 62.0000
2.0 2 * c4m_ * 109.5000 60.0000
2.0 2 *1 c4m_ si_ 112.3000 34.6000
2.0 2 *2 c4m_ h_ 109.5000 44.0000
2.0 2 *3 c4m_ f_ 107.8000 95.0000
2.0 2 *4 c4m_ s'_ 109.5000 62.0000
2.0 2 *4 c4m_ s3e_ 109.5000 62.0000
2.0 2 *4 c4m_ s4e_ 109.5000 62.0000
2.0 2 *4 c4m_ s_ 109.5000 62.0000
2.0 2 *5 c4m_ o'_ 109.5000 70.0000
2.0 2 *5 c4m_ o3e_ 109.5000 70.0000
2.0 2 *5 c4m_ o4e_ 109.5000 70.0000
2.0 2 *5 c4m_ o_ 109.5000 70.0000
2.0 2 *6 c4m_ n3m_ 109.5000 50.0000
2.0 2 *6 c4m_ n4m_ 109.5000 50.0000
2.0 2 *6 c4m_ n_ 109.5000 50.0000
2.0 2 *7 c4m_ c3m_ 109.5000 46.0000
2.0 2 *7 c4m_ c4m_ 109.5000 46.0000
2.0 2 *7 c4m_ c_ 109.5000 46.0000
2.0 2 c3m_ c4m_ n_ 112.0000 50.0000
2.0 2 c4m_ c4m_ c4m_ 95.0000 46.0000
2.0 2 c4m_ c4m_ n4m_ 88.3400 50.0000
2.0 2 c4m_ c4m_ n_ 112.0000 50.0000
2.0 2 c4m_ c4m_ o4e_ 91.8400 70.0000
2.0 2 c4m_ c4m_ o_ 121.0000 46.0000
2.0 2 c4m_ c4m_ s4e_ 94.5900 62.0000
2.0 2 c_ c4m_ n_ 112.0000 50.0000
2.0 2 f_ c4m_ h_ 107.1000 62.0000
2.0 2 n4m_ c4m_ n4m_ 88.4000 50.0000
2.0 2 n4m_ c4m_ o4m_ 90.0000 70.0000
2.0 2 n4m_ c4m_ s4m_ 89.0000 62.0000
2.0 2 o4e_ c4m_ o4e_ 90.0000 70.0000
2.0 2 o4e_ c4m_ s4e_ 89.0000 70.0000
2.0 2 s4e_ c4m_ s4e_ 91.0000 62.0000
2.0 2 * c=_ * 120.0000 60.0000
2.0 2 *1 c=_ si_ 120.0000 34.6000
2.0 2 *2 c=_ h_ 120.0000 37.5000
2.0 2 *3 c=_ f_ 120.0000 96.0000
2.0 2 *4 c=_ s'_ 120.0000 40.0000
2.0 2 *4 c=_ s3e_ 120.0000 40.0000
2.0 2 *4 c=_ s4e_ 120.0000 40.0000
2.0 2 *4 c=_ s_ 120.0000 40.0000
2.0 2 *5 c=_ o'_ 120.0000 68.0000
2.0 2 *5 c=_ o_ 120.0000 68.0000
2.0 2 *6 c=_ n3m_ 120.0000 90.0000
2.0 2 *6 c=_ n4m_ 120.0000 90.0000
2.0 2 *6 c=_ n_ 120.0000 90.0000
2.0 2 *7 c=_ c3m_ 120.0000 36.2000
2.0 2 *7 c=_ c4m_ 120.0000 36.2000
2.0 2 *7 c=_ c_ 120.0000 36.2000
2.0 2 * c_ * 109.5000 60.0000
2.0 2 *1 c_ si_ 112.3000 34.6000
2.0 2 *2 c_ h_ 109.5000 44.0000
2.0 2 *3 c_ f_ 107.8000 95.0000
2.0 2 *4 c_ s'_ 109.5000 62.0000
2.0 2 *4 c_ s3m_ 109.5000 62.0000
2.0 2 *4 c_ s4m_ 109.5000 62.0000
2.0 2 *4 c_ s_ 109.5000 62.0000
2.0 2 *5 c_ o_ 109.5000 70.0000
2.0 2 *6 c_ n3m_ 109.5000 50.0000
2.0 2 *6 c_ n4m_ 109.5000 50.0000
2.0 2 *6 c_ n_ 109.5000 50.0000
2.0 2 *7 c_ c3m_ 109.5000 46.0000
2.0 2 *7 c_ c4m_ 109.5000 46.0000
2.0 2 *7 c_ c_ 109.5000 46.0000
2.0 2 c3m_ c_ n_ 114.0000 50.0000
2.0 2 c4m_ c_ n_ 114.0000 50.0000
2.0 2 c_ c_ n3m_ 114.0000 50.0000
2.0 2 c_ c_ n4m_ 114.0000 50.0000
2.0 2 c_ c_ n_ 114.0000 50.0000
2.0 2 c_ c_ o_ 110.5000 46.0000
2.0 2 c_ c_ s_ 115.0000 46.0000
2.0 2 f_ c_ h_ 107.1000 62.0000
2.0 2 * cp_ * 120.0000 65.0000
2.0 2 *1 cp_ si_ 120.0000 34.6000
2.0 2 *2 cp_ h_ 120.0000 37.0000
2.0 2 *3 cp_ f_ 120.0000 99.0000
2.0 2 *4 cp_ s'_ 120.0000 60.0000
2.0 2 *4 cp_ s3e_ 120.0000 89.0000
2.0 2 *4 cp_ s4e_ 120.0000 89.0000
2.0 2 *4 cp_ s_ 120.0000 89.0000
2.0 2 *5 cp_ o'_ 120.0000 60.0000
2.0 2 *5 cp_ o_ 120.0000 60.0000
2.0 2 *6 cp_ n3m_ 120.0000 102.0000
2.0 2 *6 cp_ n4m_ 120.0000 102.0000
2.0 2 *6 cp_ n_ 120.0000 102.0000
2.0 2 *7 cp_ c3m_ 120.0000 80.0000
2.0 2 *7 cp_ c4m_ 120.0000 80.0000
2.0 2 *7 cp_ c_ 120.0000 80.0000
2.0 2 c_ cp_ s_ 114.0000 89.0000
2.0 2 * ct_ * 180.0000 200.0000
2.0 2 * n3m_ * 109.0000 80.0000
2.0 2 *1 n3m_ si_ 109.0000 41.6000
2.0 2 *2 n3m_ f_ 109.0000 80.0000
2.0 2 *3 n3m_ h_ 110.0000 41.6000
2.0 2 *4 n3m_ s'_ 114.0000 80.0000
2.0 2 *5 n3m_ s3e_ 109.0000 80.0000
2.0 2 *5 n3m_ s4e_ 109.0000 80.0000
2.0 2 *5 n3m_ s_ 109.0000 80.0000
2.0 2 *6 n3m_ o'_ 114.0000 80.0000
2.0 2 *7 n3m_ o_ 109.0000 80.0000
2.0 2 *8 n3m_ n3m_ 109.0000 80.0000
2.0 2 *8 n3m_ n4m_ 109.0000 80.0000
2.0 2 *8 n3m_ n_ 109.0000 80.0000
2.0 2 *9 n3m_ c_ 114.0000 80.0000
2.0 2 c3m_ n3m_ c3m_ 60.0000 80.0000
2.0 2 c3m_ n3m_ c_ 113.0000 80.0000
2.0 2 c3m_ n3m_ h_ 110.0000 41.6000
2.0 2 * n4m_ * 109.0000 80.0000
2.0 2 *1 n4m_ si_ 109.0000 41.6000
2.0 2 *2 n4m_ f_ 109.0000 80.0000
2.0 2 *3 n4m_ h_ 110.0000 41.6000
2.0 2 *4 n4m_ s'_ 114.0000 80.0000
2.0 2 *5 n4m_ s3e_ 109.0000 80.0000
2.0 2 *5 n4m_ s4e_ 109.0000 80.0000
2.0 2 *5 n4m_ s_ 109.0000 80.0000
2.0 2 *6 n4m_ o'_ 114.0000 80.0000
2.0 2 *7 n4m_ o_ 109.0000 80.0000
2.0 2 *8 n4m_ n3m_ 109.0000 80.0000
2.0 2 *8 n4m_ n4m_ 109.0000 80.0000
2.0 2 *8 n4m_ n_ 109.0000 80.0000
2.0 2 *9 n4m_ c_ 110.0000 80.0000
2.0 2 c4m_ n4m_ c4m_ 91.3800 80.0000
2.0 2 c4m_ n4m_ h_ 110.0000 41.6000
2.0 2 * n_ * 120.0000 50.0000
2.0 2 *1 n_ si_ 120.0000 35.0000
2.0 2 *2 n_ f_ 120.0000 50.0000
2.0 2 *3 n_ h_ 122.0000 35.0000
2.0 2 *4 n_ s'_ 120.0000 70.0000
2.0 2 *5 n_ s3e_ 120.0000 50.0000
2.0 2 *5 n_ s4e_ 120.0000 50.0000
2.0 2 *5 n_ s_ 120.0000 50.0000
2.0 2 *6 n_ o'_ 120.0000 80.0000
2.0 2 *7 n_ o_ 120.0000 50.0000
2.0 2 *8 n_ n_ 120.0000 50.0000
2.0 2 *9 n_ c3m_ 120.0000 50.0000
2.0 2 *9 n_ c4m_ 120.0000 50.0000
2.0 2 *9 n_ c_ 120.0000 50.0000
2.0 2 * na_ * 109.0000 80.0000
2.0 2 *1 na_ si_ 109.0000 41.6000
2.0 2 *2 na_ f_ 109.0000 80.0000
2.0 2 *3 na_ h_ 110.0000 41.6000
2.0 2 *4 na_ s'_ 114.0000 80.0000
2.0 2 *5 na_ s3e_ 109.0000 80.0000
2.0 2 *5 na_ s4e_ 109.0000 80.0000
2.0 2 *5 na_ s_ 109.0000 80.0000
2.0 2 *6 na_ o'_ 114.0000 80.0000
2.0 2 *7 na_ o_ 109.0000 80.0000
2.0 2 *8 na_ n3m_ 109.0000 80.0000
2.0 2 *8 na_ n4m_ 109.0000 80.0000
2.0 2 *8 na_ n_ 109.0000 80.0000
2.0 2 *9 na_ c3m_ 109.0000 80.0000
2.0 2 *9 na_ c4m_ 109.0000 80.0000
2.0 2 *9 na_ c_ 109.0000 80.0000
2.0 2 * np_ * 120.0000 75.0000
2.0 2 *1 np_ si_ 120.0000 27.5000
2.0 2 *2 np_ f_ 120.0000 75.0000
2.0 2 *3 np_ h_ 120.0000 27.5000
2.0 2 *4 np_ s'_ 120.0000 75.0000
2.0 2 *4 np_ s3e_ 120.0000 75.0000
2.0 2 *4 np_ s4e_ 120.0000 75.0000
2.0 2 *4 np_ s_ 120.0000 75.0000
2.0 2 *5 np_ o'_ 120.0000 75.0000
2.0 2 *5 np_ o_ 120.0000 75.0000
2.0 2 *6 np_ n_ 120.0000 75.0000
2.0 2 *7 np_ c3m_ 120.0000 75.0000
2.0 2 *7 np_ c4m_ 120.0000 75.0000
2.0 2 *7 np_ c_ 120.0000 75.0000
2.0 2 * nt_ * 180.0000 50.0000
2.0 2 h_ o*_ h_ 104.5000 50.0000
2.0 2 c3m_ o3e_ c3m_ 58.9580 60.0000
2.0 2 c4m_ o4e_ c4m_ 91.7370 60.0000
2.0 2 * o_ * 109.5000 60.0000
2.0 2 *1 o_ si_ 124.1000 56.4000
2.0 2 *2 o_ h_ 109.0000 58.5000
2.0 2 *3 o_ f_ 109.5000 60.0000
2.0 2 *4 o_ s'_ 109.5000 60.0000
2.0 2 *4 o_ s3e_ 109.5000 60.0000
2.0 2 *4 o_ s4e_ 109.5000 60.0000
2.0 2 *4 o_ s_ 109.5000 60.0000
2.0 2 *5 o_ o'_ 109.5000 60.0000
2.0 2 *5 o_ o_ 109.5000 60.0000
2.0 2 *6 o_ n3m_ 120.0000 72.0000
2.0 2 *6 o_ n4m_ 120.0010 72.0000
2.0 2 *6 o_ n_ 120.0000 72.0000
2.0 2 *7 o_ c3m_ 109.5000 60.0000
2.0 2 *7 o_ c4m_ 109.5000 60.0000
2.0 2 *7 o_ c_ 109.5000 60.0000
2.0 2 si o_ si_ 149.8000 31.1000
2.0 2 * op_ * 108.0000 75.0000
2.0 2 *1 op_ si_ 106.0000 27.5000
2.0 2 * p_ * 109.5000 45.0000
2.0 2 *1 p_ si_ 109.5000 30.0000
2.0 2 *2 p_ h_ 109.5000 45.0000
2.0 2 *3 p_ f_ 109.5000 45.0000
2.0 2 *4 p_ s'_ 120.0000 100.0000
2.0 2 *5 p_ s_ 109.5000 45.0000
2.0 2 *6 p_ o'_ 120.0000 110.0000
2.0 2 *7 p_ o_ 109.5000 45.0000
2.0 2 *8 p_ n_ 109.5000 45.0000
2.0 2 *9 p_ c3m_ 109.5000 45.0000
2.0 2 *9 p_ c4m_ 109.5000 45.0000
2.0 2 *9 p_ c_ 109.5000 45.0000
2.0 2 * s3e_ * 109.5000 75.0000
2.0 2 *1 s3e_ si_ 109.5000 48.0000
2.0 2 *2 s3e_ h_ 112.0000 31.8000
2.0 2 *3 s3e_ f_ 109.5000 75.0000
2.0 2 *4 s3e_ s'_ 109.5000 75.0000
2.0 2 *4 s3e_ s3e_ 103.5000 75.0000
2.0 2 *4 s3e_ s4e_ 103.5000 75.0000
2.0 2 *4 s3e_ s_ 109.5000 75.0000
2.0 2 *5 s3e_ o'_ 113.1000 42.3000
2.0 2 *5 s3e_ o_ 113.1000 42.3000
2.0 2 *6 s3e_ n3m_ 113.1000 42.3000
2.0 2 *6 s3e_ n4m_ 113.1000 42.3000
2.0 2 *6 s3e_ n_ 113.1000 42.3000
2.0 2 *7 s3e_ c3m_ 99.0000 58.0000
2.0 2 *7 s3e_ c4m_ 99.0000 58.0000
2.0 2 *7 s3e_ c_ 99.0000 58.0000
2.0 2 c3m_ s3e_ c3m_ 44.5000 58.0000
2.0 2 * s4e_ * 109.5000 75.0000
2.0 2 *1 s4e_ si_ 109.5000 48.0000
2.0 2 *2 s4e_ h_ 112.0000 31.8000
2.0 2 *3 s4e_ f_ 109.5000 75.0000
2.0 2 *4 s4e_ s'_ 109.5000 75.0000
2.0 2 *4 s4e_ s3e_ 103.5000 75.0000
2.0 2 *4 s4e_ s4e_ 103.5000 75.0000
2.0 2 *4 s4e_ s_ 109.5000 75.0000
2.0 2 *5 s4e_ o'_ 113.1000 42.3000
2.0 2 *5 s4e_ o_ 113.1000 42.3000
2.0 2 *6 s4e_ n3m_ 113.1000 42.3000
2.0 2 *6 s4e_ n4m_ 113.1000 42.3000
2.0 2 *6 s4e_ n_ 113.1000 42.3000
2.0 2 *7 s4e_ c3m_ 99.0000 58.0000
2.0 2 *7 s4e_ c4m_ 99.0000 58.0000
2.0 2 *7 s4e_ c_ 99.0000 58.0000
2.0 2 c4m_ s4e_ c4m_ 85.9200 58.0000
2.0 2 * s_ * 109.5000 50.0000
2.0 2 *1 s_ si_ 109.5000 48.0000
2.0 2 *2 s_ h_ 112.0000 31.8000
2.0 2 *3 s_ f_ 109.5000 75.0000
2.0 2 *4 s_ s'_ 109.5000 75.0000
2.0 2 *4 s_ s3e_ 103.5000 75.0000
2.0 2 *4 s_ s4e_ 103.5000 75.0000
2.0 2 *4 s_ s_ 103.5000 75.0000
2.0 2 *5 s_ o'_ 113.1000 42.3000
2.0 2 *5 s_ o_ 113.1000 42.3000
2.0 2 *6 s_ n3m_ 113.1000 42.3000
2.0 2 *6 s_ n4m_ 113.1000 42.3000
2.0 2 *6 s_ n_ 113.1000 42.3000
2.0 2 *7 s_ c3m_ 99.0000 58.0000
2.0 2 *7 s_ c4m_ 99.0000 58.0000
2.0 2 *7 s_ c_ 102.0000 58.0000
2.0 2 * si_ * 113.5000 44.4000
2.0 2 *1 si_ si_ 113.4000 33.3000
2.0 2 *2 si_ h_ 112.0000 31.8000
2.0 2 *3 si_ f_ 117.3000 44.1000
2.0 2 *4 si_ s_ 113.1000 42.3000
2.0 2 *5 si_ o_ 113.1000 42.3000
2.0 2 *6 si_ n_ 113.5000 44.4000
2.0 2 *7 si_ c3m_ 113.5000 44.4000
2.0 2 *7 si_ c4m_ 113.5000 44.4000
2.0 2 *7 si_ c_ 113.5000 44.4000
2.0 2 * sp_ * 92.5670 120.0000
2.0 2 *1 sp_ si_ 96.0000 48.0000
2.0 2 *2 sp_ h_ 96.0000 48.0000
2.0 2 *3 sp_ f_ 92.5670 126.5060
2.0 2 *4 sp_ s'_ 92.5670 126.5060
2.0 2 *4 sp_ s_ 92.5670 126.5060
2.0 2 *5 sp_ o'_ 92.5670 126.5060
2.0 2 *5 sp_ o_ 92.5670 126.5060
2.0 2 *6 sp_ n_ 92.5670 126.5060
2.0 2 *7 sp_ c3m_ 92.5670 126.5060
2.0 2 *7 sp_ c4m_ 92.5670 126.5060
2.0 2 *7 sp_ c_ 92.5670 126.5060
#quartic_angle pcff
> Delta = Theta - Theta0
> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4
!Ver Ref I J K Theta0 K2 K3 K4
!--- --- ----- ----- ----- -------- -------- -------- --------
3.0 10 oah az oah 119.5540 56.2161 67.5146 75.6704
3.0 10 oah az oas 135.8500 1.5716 -23.2602 24.2341
3.0 10 oah az ob 96.9383 41.2978 -101.1850 180.8230
3.0 10 oas az oas 114.1500 112.9470 -37.6330 22.7467
3.0 10 oas az ob 97.0360 73.0531 -31.9551 5.5982
3.0 10 ob az ob 97.0360 73.0531 -31.9551 5.5982
2.1 8 br c br 109.6985 71.9700 0.0000 0.0000
2.1 8 br c c 109.1026 64.7730 0.0000 0.0000
2.1 8 br c cl 111.6408 71.9700 0.0000 0.0000
2.1 8 br c f 109.1026 71.9700 0.0000 0.0000
2.1 8 br c h 106.9999 46.0608 0.0000 0.0000
1.0 1 c c c 112.6700 39.5160 -7.4430 -9.5583
1.0 1 c c c- 104.4900 31.3750 -4.4023 -6.5271
1.0 1 c c c= 111.7600 45.7026 -10.6396 -9.9121
1.0 1 c c c=1 111.7600 45.7026 -10.6396 -9.9121
1.0 1 c c c=2 111.7600 45.7026 -10.6396 -9.9121
1.0 1 c c c_0 108.4000 43.9594 -8.3924 -9.3379
2.1 8 c c c_1 108.5295 51.9747 -9.4851 -10.9985
2.1 8 c c cl 107.0000 61.1745 0.0000 0.0000
1.3 1 c c cp 108.4000 43.9594 -8.3924 -9.3379
2.1 8 c c f 109.2000 68.3715 0.0000 0.0000
1.0 1 c c h 110.7700 41.4530 -10.6040 5.1290
1.0 1 c c n 114.3018 42.6589 -10.5464 -9.3243
1.0 1 c c n+ 112.1300 66.4520 4.8694 37.7860
1.1 1 c c n= 117.2847 55.4431 0.0000 0.0000
2.1 7 c c n_2 109.8300 76.8966 -48.7334 18.0162
1.0 1 c c na 111.9100 60.7147 -13.3366 -13.0785
1.0 1 c c nr 117.3500 55.0400 0.0000 0.0000
1.0 1 c c o 111.2700 54.5381 -8.3642 -13.0838
2.1 6 c c o_2 107.4100 63.3907 -13.4513 1.6650
2.0 5 c c oz 105.4100 63.3907 -13.4513 0.0000
1.0 1 c c s 112.5642 47.0276 -10.6790 -10.1687
2.2 9 c c si 112.6700 39.5160 -7.4430 0.0000
1.0 1 c- c h 109.6700 37.9190 -7.3877 -8.0694
1.3 1 c- c n 100.5663 52.0966 -5.2642 -10.7045
1.0 1 c= c c= 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c= c c=1 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c= c c=2 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c= c h 110.0600 41.2784 -14.2963 5.2229
1.0 1 c=1 c c=1 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c=1 c c=2 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c=1 c h 110.0600 41.2784 -14.2963 5.2229
1.0 1 c=2 c c=2 113.0100 44.2251 -10.2683 -9.5886
1.0 1 c=2 c h 110.0600 41.2784 -14.2963 5.2229
1.0 1 c_0 c cp 108.4000 43.9594 -8.3924 -9.3379
1.0 1 c_0 c h 107.8594 38.0833 -17.5074 0.0000
1.0 1 c_0 c o 106.1764 74.4143 -12.6018 -48.7850
2.1 8 c_1 c h 107.7336 40.6099 -28.8121 0.0000
1.0 1 c_1 c n 100.5663 52.0966 -5.2642 -10.7045
1.3 1 c_1 c n+ 100.5663 52.0966 -5.2642 -10.7045
2.1 8 cl c cl 111.6408 71.9700 0.0000 0.0000
2.1 8 cl c f 109.1026 71.9700 0.0000 0.0000
2.1 8 cl c h 107.9968 51.0987 0.0000 0.0000
1.5 4 cp c cp 111.0000 44.3234 -9.4454 0.0000
1.0 1 cp c h 111.0000 44.3234 -9.4454 0.0000
2.1 8 f c f 109.1026 71.9700 0.0000 0.0000
2.1 8 f c h 108.5010 57.5760 0.0000 0.0000
1.0 1 h c h 107.6600 39.6410 -12.9210 -2.4318
1.0 1 h c n 108.9372 57.4010 2.9374 0.0000
1.0 1 h c n+ 105.8500 72.2630 -28.1923 0.0000
1.1 1 h c n= 107.4989 62.7484 0.0000 0.0000
1.1 1 h c n=1 107.4989 62.7484 0.0000 0.0000
1.1 1 h c n=2 107.4989 62.7484 0.0000 0.0000
2.1 7 h c n_2 108.5330 66.9202 -13.6480 10.3280
1.0 1 h c na 110.6204 51.3137 -6.7198 -2.6003
1.0 1 h c nr 107.5000 62.6790 0.0000 0.0000
1.0 1 h c o 108.7280 58.5446 -10.8088 -12.4006
2.1 6 h c o_2 107.6880 65.4801 -10.3498 5.8866
2.0 5 h c oz 107.6880 70.4801 -10.3498 0.0000
1.0 1 h c s 107.8522 51.4949 -13.5270 7.0260
2.2 9 h c si 112.0355 28.7721 -13.9523 0.0000
1.0 4 h c sio 111.5360 30.2481 -15.5255 0.0000
1.0 1 s c s 111.5000 27.9677 0.0000 0.0000
1.0 1 nr c+ nr 117.4500 83.9840 0.0000 0.0000
1.0 1 c c- o- 115.0600 59.0960 -15.1430 -12.9820
1.0 1 h c- o- 112.7500 61.1530 -14.0190 -13.2380
1.0 1 o- c- o- 130.0100 111.2900 -52.3390 -28.1070
1.0 1 c c= c 121.0100 29.2704 -10.1175 -6.7906
1.0 1 c c= c= 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c= c=1 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c= c=2 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c= h 117.2700 30.0944 -8.0826 -8.6781
3.1 12 c= c= c= 117.6000 56.4800 -16.2283 -12.6333
3.1 12 c= c= c_1 121.1000 66.1100 -22.0206 -15.2133
1.0 1 c= c= h 124.8800 35.2766 -17.7740 -1.6215
3.1 12 c= c= n_2 121.0000 55.9100 -18.5471 -12.8549
1.0 1 c=1 c= h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 c=2 c= h 124.8800 35.2766 -17.7740 -1.6215
3.1 12 c_1 c= h 120.3000 35.7000 -11.5062 -8.1591
1.0 1 h c= h 115.4900 29.6363 -12.4853 -6.2218
3.1 12 h c= n_2 115.7000 38.2900 -10.1050 -8.4480
2.1 8 o- c= o- 180.0000 200.0000 0.0000 0.0000
2.1 8 s' c= s' 180.0000 70.0000 0.0000 0.0000
1.0 1 c c=1 c 121.0100 29.2704 -10.1175 -6.7906
1.0 1 c c=1 c= 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=1 c=1 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=1 c=2 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=1 h 117.2700 30.0944 -8.0826 -8.6781
1.0 1 c= c=1 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 c=1 c=1 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 c=2 c=1 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 h c=1 h 115.4900 29.6363 -12.4853 -6.2218
1.0 1 c c=2 c 121.0100 29.2704 -10.1175 -6.7906
1.0 1 c c=2 c= 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=2 c=1 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=2 c=2 126.2600 43.8250 -27.7266 1.0056
1.0 1 c c=2 h 117.2700 30.0944 -8.0826 -8.6781
1.0 1 c= c=2 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 c=1 c=2 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 c=2 c=2 h 124.8800 35.2766 -17.7740 -1.6215
1.0 1 h c=2 h 115.4900 29.6363 -12.4853 -6.2218
1.0 1 c c_0 c 110.5884 34.6214 -7.0939 -7.4032
1.0 1 c c_0 cp 110.5884 34.6214 -7.0939 -7.4032
1.0 1 c c_0 h 106.2000 27.4878 -1.9350 14.5545
1.0 1 c c_0 o_1 119.3000 65.1016 -17.9766 0.0000
1.0 1 cp c_0 cp 110.5884 34.6214 -7.0939 -7.4032
1.0 1 cp c_0 h 106.2000 27.4878 -1.9350 14.5545
1.0 1 cp c_0 o_1 119.3000 65.1016 -17.9766 0.0000
1.0 1 h c_0 h 108.6000 40.0764 -6.8139 -8.4349
1.0 1 h c_0 o_1 116.5000 59.6420 -21.9179 0.0000
2.1 8 c c_1 n_2 116.9257 39.4193 -10.9945 -8.7733
2.1 8 c c_1 o_1 123.1451 55.5431 -17.2123 0.1348
2.1 8 c c_1 o_2 100.3182 38.8631 -3.8323 -7.9802
3.1 12 c= c_1 n_2 113.6000 41.1200 -9.8283 -8.9479
3.1 12 c= c_1 o_1 125.9000 46.0600 -18.5463 -11.0998
2.1 8 cp c_1 n_2 108.4400 84.8377 -19.9640 2.7405
2.1 6 cp c_1 o_1 125.5320 72.3167 -16.0650 2.0818
2.1 6 cp c_1 o_2 108.4400 84.8377 -19.9640 2.7405
2.1 8 h c_1 n_2 110.3935 52.1647 -18.4845 0.0000
2.1 8 h c_1 o_1 117.8326 45.9187 -22.5264 0.0000
2.1 8 h c_1 o_2 110.5209 32.3751 -0.6174 -6.5639
1.0 1 n c_1 n 122.5292 104.0857 -36.7315 -24.2616
1.0 1 n c_1 o_1 125.5420 92.5720 -34.4800 -11.1871
2.1 8 n_2 c_1 o_1 125.5320 101.8765 -41.8094 0.0000
1.0 1 o c_1 o_1 118.9855 98.6813 -22.2485 10.3673
2.1 6 o_1 c_1 o_2 120.7970 95.3446 -32.2869 6.3778
2.1 7 n_2 c_2 n_2 114.5292 104.0857 -36.7315 24.2616
2.1 7 n_2 c_2 o_1 125.5320 101.8765 -41.8094 7.7236
2.1 7 n_2 c_2 o_2 108.4400 112.4403 -59.9730 38.3067
2.1 7 o_1 c_2 o_2 120.7970 95.3446 -32.2869 6.3778
2.1 7 o_2 c_2 o_2 109.4930 137.9111 -39.8755 59.0768
1.0 1 c cp cp 120.0500 44.7148 -22.7352 0.0000
1.3 1 c cp np 120.0500 44.7148 -22.7352 0.0000
1.0 1 c_0 cp cp 108.4000 43.9594 -8.3924 -9.3379
2.1 6 c_1 cp cp 116.0640 71.2598 -15.8273 2.0506
1.0 1 cp cp cp 118.9000 61.0226 -34.9931 0.0000
1.0 1 cp cp h 117.9400 35.1558 -12.4682 0.0000
2.1 7 cp cp n_2 120.7640 73.2738 -27.4033 13.3920
1.0 1 cp cp nh 112.5900 78.6418 -16.3888 0.0000
1.0 1 cp cp nn 121.4584 61.0647 -21.6172 0.0000
1.0 1 cp cp np 116.5100 76.6970 -35.3868 0.0000
1.0 1 cp cp o 123.4200 73.6781 -21.6787 0.0000
2.1 6 cp cp o_2 117.1400 33.0391 -14.7807 3.8573
1.0 1 cp cp op 104.1700 101.3206 -17.3072 0.0000
2.0 5 cp cp oz 120.1400 33.0391 -14.7807 0.0000
3.1 12 cp cp p= 120.0007 47.8413 -15.2288 -10.9066
2.2 9 cp cp si 120.0000 30.4689 -23.5439 0.0000
1.0 1 cp cp sp 105.5300 96.2006 -44.9267 0.0000
1.0 1 h cp nh 109.8000 43.8408 -9.5153 0.0000
1.0 1 h cp np 110.5500 40.8275 -13.0318 0.0000
1.0 1 h cp op 106.1700 48.0995 -9.0144 0.0000
1.0 1 h cp sp 115.9800 36.7902 -13.1342 0.0000
1.0 1 nh cp nh 105.0080 107.0693 -27.7154 0.0000
1.0 1 nh cp np 108.9100 98.8519 -5.7502 0.0000
1.0 1 nn cp np 118.5414 56.9522 -7.2655 0.0000
1.0 1 np cp np 115.3800 85.4923 -6.5225 0.0000
1.0 1 np cp op 104.0100 104.4800 0.0000 0.0000
1.0 1 np cp sp 114.2300 92.3110 -35.5956 0.0000
1.1 1 n= cr nr 125.5320 101.8765 -41.8094 0.0000
1.1 1 n=1 cr nr 125.5320 101.8765 -41.8094 0.0000
1.1 1 n=2 cr nr 125.5320 101.8765 -41.8094 0.0000
1.1 1 nr cr nr 122.5292 104.0857 -36.7315 -24.2616
2.0 5 oo cz oz 120.0510 97.3782 -26.5619 0.0000
2.0 5 oz cz oz 109.4930 137.9111 -39.8755 59.0768
1.0 1 c n c 111.5635 39.6084 -8.5459 -8.5152
1.0 1 c n c_1 111.0372 31.8958 -6.6942 -6.8370
1.0 1 c n h* 113.8683 45.9271 -20.0824 0.0000
3.1 12 c n p= 120.0833 25.0010 -6.1167 -5.4570
1.0 1 c_1 n c_1 121.9556 76.3105 -26.3166 -17.6944
1.0 1 c_1 n h* 117.9607 37.4964 -8.1837 0.0000
1.0 1 h* n h* 116.9402 37.5749 -8.6676 0.0000
3.1 12 h* n p= 114.0833 25.0010 -6.1167 -5.4570
1.0 1 c n+ c 109.7700 44.8220 -3.9132 0.0000
1.0 1 c n+ h+ 110.5100 49.2170 -12.2153 -18.9667
1.0 1 h+ n+ h+ 106.1100 45.3280 -14.0474 1.9350
1.1 1 c n= cr 117.0900 31.6888 0.0000 0.0000
3.1 12 h* n= p= 120.0000 26.0683 -8.2978 -5.9429
3.1 12 p= n= p= 118.2000 36.0683 -7.6881 -5.8576
2.1 8 c n_2 c_1 122.7520 60.4647 -29.6188 0.0000
2.1 7 c n_2 c_2 122.7520 60.4647 -29.6188 5.3290
2.1 7 c n_2 hn2 120.1350 29.2218 -14.1448 7.2380
3.1 12 c= n_2 c_1 125.1000 67.5900 -26.3889 -16.1536
3.1 12 c= n_2 hn2 120.1000 52.1200 -16.6595 -11.8919
2.1 8 c_1 n_2 cp 116.6260 42.4711 -10.4269 0.0000
2.1 8 c_1 n_2 hn2 122.9480 40.4820 -16.2028 0.0000
2.1 7 c_2 n_2 cp 120.0700 47.1131 -32.5592 13.1257
2.1 7 c_2 n_2 hn2 122.9480 40.4820 -16.2028 8.3280
2.1 7 cp n_2 hn2 116.3230 18.3123 -7.8325 5.3290
2.1 7 hn2 n_2 hn2 122.3730 27.6081 -10.3291 9.2800
1.0 1 c na c 112.4436 47.2337 -10.6612 -10.2062
1.0 1 c na h* 110.9538 50.8652 -4.4522 -10.0298
1.0 1 h* na h* 107.0671 45.2520 -7.5558 -9.5120
1.0 1 cp nh cp 106.0100 109.7746 -9.0636 0.0000
1.0 1 cp nh h* 109.3800 47.0120 -17.3556 0.0000
1.0 1 cp nh np 109.3900 119.1811 0.0000 0.0000
1.0 1 h* nh np 99.4530 41.6499 -5.7422 0.0000
1.0 1 cp nn h* 111.8725 40.8369 -15.6673 0.0000
1.0 1 h* nn h* 107.5130 42.5182 -21.7566 -4.3372
1.0 1 cp np cp 111.6800 84.5159 -48.5528 0.0000
1.0 1 cp np nh 108.2200 119.0383 -24.2061 0.0000
1.0 1 cp np np 106.0400 109.1158 -42.9319 0.0000
1.0 1 c nr c+ 117.0900 31.4400 0.0000 0.0000
1.0 1 c nr h* 117.2000 37.2620 0.0000 0.0000
1.0 1 c+ nr h* 119.0700 45.8110 0.0000 0.0000
1.1 1 cr nr h* 122.9480 40.4820 -16.2028 0.0000
1.0 1 h* nr h* 110.9100 31.0910 0.0000 0.0000
1.0 1 c o c 104.5000 35.7454 -10.0067 -6.2729
1.0 1 c o c_1 102.9695 38.9739 -6.2595 -8.1710
1.4 1 c o cp 102.9695 38.9739 -6.2595 -8.1710
1.0 1 c o h* 105.8000 52.7061 -12.1090 -9.8681
3.1 12 c o p= 118.2833 35.0010 -10.3597 -7.8699
1.0 1 c_1 o h* 111.2537 53.5303 -11.8454 -11.5405
1.0 1 cp o h* 108.1900 53.1250 -8.5016 0.0000
3.1 12 h* o p= 112.2833 26.0310 -5.8280 -5.6195
1.2 1 h* o* h* 103.7000 49.8400 -11.6000 -8.0000
2.1 6 c o_2 c_1 113.2880 61.2868 -28.9786 7.9929
2.1 7 c o_2 c_2 113.6200 57.9274 -17.1312 23.5480
2.1 6 c_1 o_2 cp 113.0700 47.1131 -32.5592 13.1257
2.1 6 c_1 o_2 ho2 112.8740 53.2512 -14.9979 2.4640
2.1 7 c_2 o_2 cp 115.0700 47.1131 -32.5592 13.1257
2.1 7 c_2 o_2 ho2 113.1580 49.6892 -25.9467 5.3280
3.0 10 az oah hoa 129.6770 15.5877 -23.6906 9.7663
3.0 10 az oas sz 167.7890 21.3772 -3.8146 8.1995
3.0 10 az ob hb 106.4920 73.8986 -23.9590 8.0039
3.0 10 az ob sz 139.4630 62.0713 -30.7987 16.6347
3.0 10 hb ob sz 113.0480 26.6270 -29.5879 19.8910
1.0 1 cp op cp 103.4300 112.4497 -25.7326 0.0000
3.0 10 hos osh sz 123.4920 14.8634 -17.2643 57.7495
1.0 4 h* osi sio 122.8880 23.7764 -19.8152 9.6331
1.0 4 sio osi sio 157.0260 9.0740 -19.5576 8.5000
3.0 10 sz oss sz 176.2650 18.8146 37.9749 42.8222
2.0 5 c oz cz 113.6200 57.9274 -17.1312 60.0000
2.0 5 cp oz cz 115.0700 47.1131 -32.5592 13.1257
2.0 5 cz oz ho2 113.1580 49.6892 -25.9467 0.0000
3.1 12 cl p= cl 100.6000 94.7390 -9.6046 -19.4682
3.1 12 cl p= cp 109.9153 75.4619 -13.4603 -16.0981
3.1 12 cl p= f 98.4500 104.3358 -8.2038 -21.3348
3.1 12 cl p= h 100.0557 59.5624 -5.7203 -12.2224
3.1 12 cl p= n 98.8500 90.2538 -7.6919 -18.4787
3.1 12 cl p= n= 119.5000 83.6226 -26.0666 -18.9852
3.1 12 cl p= o 98.0500 91.2538 -7.0872 -18.6603
3.1 12 cp p= cp 119.2306 56.1847 -17.3159 -12.7280
3.1 12 cp p= f 107.7653 85.0587 -12.0595 -17.9646
3.1 12 cp p= h 108.2306 36.1847 -6.4878 -7.6463
3.1 12 cp p= n 108.1653 70.9767 -11.5476 -15.1086
3.1 12 cp p= n= 119.6000 63.0624 -19.7404 -14.3290
3.1 12 cp p= o 107.3653 71.9767 -10.9429 -15.2901
3.1 12 f p= f 96.3000 113.9327 -6.8030 -23.2013
3.1 12 f p= h 99.9197 80.7297 -7.6457 -16.5604
3.1 12 f p= n 96.7000 99.8506 -6.2912 -20.3452
3.1 12 f p= n= 120.0245 99.8462 -31.8145 -22.7669
3.1 12 f p= o 95.9000 100.8506 -5.6865 -20.5268
3.1 12 h p= h 103.4084 39.6953 -5.1338 -8.2266
3.1 12 h p= n 103.9784 68.2569 -9.2212 -14.1736
3.1 12 h p= n= 119.0329 45.9784 -14.0522 -10.3994
3.1 12 h p= o 103.9784 73.2569 -9.8966 -15.2119
3.1 12 n p= n 97.1000 85.7686 -5.7793 -17.4892
3.1 12 n p= n= 123.2153 89.9233 -32.6119 -21.0956
3.1 12 n p= o 96.3000 86.7686 -5.1746 -17.6707
3.1 12 n= p= n= 112.8000 90.5233 -20.8007 -19.6019
3.1 12 n= p= o 120.2153 99.9233 -32.0927 -22.8209
3.1 12 o p= o 95.5000 87.7686 -4.5699 -17.8523
1.0 1 c s c 97.5000 57.6938 -5.0559 -11.8206
1.0 1 c s h 96.8479 56.7336 14.2713 0.0000
1.0 1 c s s 100.3000 57.2900 -6.5301 -11.8204
1.0 1 h s h 94.3711 54.9676 0.0000 0.0000
1.0 1 h s s 97.2876 54.4281 0.0000 0.0000
2.1 8 o- s' o- 119.3290 135.0000 0.0000 0.0000
2.2 9 c si c 113.1855 36.2069 -20.3939 20.0172
2.2 9 c si h 112.0977 36.4832 -12.8094 0.0000
2.2 9 c si si 113.0000 19.4692 -34.3471 0.0000
2.2 9 cp si h 109.5932 41.9497 -42.3639 48.1442
2.2 9 h si h 108.6051 32.5415 -8.3164 0.0000
2.2 9 h si si 112.0893 22.5062 -11.5926 0.0000
2.2 9 si si si 114.2676 24.9501 -19.5949 0.0000
1.0 4 c sio c 114.9060 23.0218 -31.3993 24.9814
1.0 4 c sio h 110.1810 38.5645 -17.8735 0.0000
1.0 4 c sio osi 114.9060 23.0218 -31.3993 24.9814
1.0 4 h sio h 106.0360 48.9872 -9.1607 0.0000
1.0 4 h sio osi 107.3550 57.6643 -10.6506 4.6274
1.0 4 osi sio osi 110.6930 70.3069 -6.9375 0.0000
1.0 1 cp sp cp 88.2540 130.6992 -18.4789 0.0000
3.0 10 oas sz oas 104.4940 83.7103 -97.1839 16.9574
3.0 10 oas sz ob 104.4940 83.7103 -97.1839 16.9574
3.0 10 oas sz osh 119.3400 28.1962 -64.3068 4.7117
3.0 10 oas sz oss 108.3940 127.0520 -16.5736 0.0000
3.0 10 ob sz ob 104.4940 83.7103 -97.1839 16.9574
3.0 10 ob sz osh 107.3310 79.2578 -46.7537 108.6900
3.0 10 ob sz oss 104.4940 83.7103 -97.1839 16.9574
3.0 10 osh sz osh 115.0310 68.3381 49.4314 116.2400
3.0 10 osh sz oss 110.6700 117.5060 -49.8921 0.0000
3.0 10 oss sz oss 110.6120 154.1860 -68.6595 23.6292
#torsion_1 pcff_auto
> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
!Ver Ref I J K L KPhi n Phi0
!--- --- ----- ----- ----- ----- -------- --- ---------
2.0 2 * c'_ c'_ * 0.4500 2 180.0000
2.0 2 * c'_ c=_ * 0.4500 2 180.0000
2.0 3 * c'_ c=_1 * 0.4500 2 180.0000
2.0 3 * c'_ c=_2 * 0.4500 2 180.0000
2.0 3 * c'_ c=_3 * 0.4500 2 180.0000
2.0 2 * c'_ c_ * 0.0000 0 0.0000
2.0 2 * c'_ cp_ * 2.5000 2 180.0000
2.0 2 * c'_ ct_ * 0.0000 0 0.0000
2.0 2 * c'_ n3n_ * 0.7000 2 180.0000
2.0 2 * c'_ n=_ * 0.9000 2 180.0000
2.0 3 * c'_ n=_1 * 0.9000 2 180.0000
2.0 3 * c'_ n=_2 * 0.9000 2 180.0000
2.0 3 * c'_ n=_3 * 0.9000 2 180.0000
2.0 2 * c'_ n_ * 3.2000 2 180.0000
2.0 2 * c'_ n_ h_ 1.2000 2 180.0000
2.0 2 * c'_ np_ * 5.0000 2 180.0000
2.0 2 * c'_ np_ h 1.0000 2 180.0000
2.0 2 * c'_ o_ * 2.2500 2 180.0000
2.0 2 * c'_ op_ * 2.2500 2 180.0000
2.0 2 * c'_ s_ * 1.5000 2 180.0000
2.0 2 * c'_ si_ * 0.0000 0 0.0000
2.0 2 * c'_ sp_ * 1.5000 2 180.0000
2.0 2 * c+_ n_ * 3.4000 2 180.0000
2.0 2 * c=_ c=_ * 4.0750 2 180.0000
2.0 2 * c=_ c_ * 0.2110 3 0.0000
2.0 2 * c=_ cp_ * 0.5000 2 180.0000
2.0 2 * c=_ ct_ * 0.0000 0 0.0000
2.0 2 * c=_ n3n_ * 0.5000 2 180.0000
2.0 2 * c=_ n=_ * 8.1500 2 180.0000
2.0 2 * c=_ n_ * 1.2500 2 180.0000
2.0 2 * c=_ na_ * 0.0000 0 0.0000
2.0 2 * c=_ np_ * 1.5000 2 180.0000
2.0 2 * c=_ np_ h_ 0.7500 2 180.0000
2.0 2 * c=_ o_ * 0.9000 2 180.0000
2.0 2 * c=_ op_ * 4.0000 2 180.0000
2.0 2 * c=_ p_ * 1.2500 2 180.0000
2.0 2 * c=_ s_ * 1.5000 2 180.0000
2.0 2 * c=_ si_ * 0.2110 3 0.0000
2.0 2 * c=_ sp_ * 6.0000 2 180.0000
2.0 3 * c=_1 c=_1 * 0.6250 2 180.0000
2.0 3 * c=_1 c=_2 * 0.6250 2 180.0000
2.0 3 * c=_1 c=_3 * 4.0750 2 180.0000
2.0 3 * c=_1 c_ * 0.2110 3 0.0000
2.0 3 * c=_1 cp_ * 0.5000 2 180.0000
2.0 3 * c=_1 ct_ * 0.0000 0 0.0000
2.0 3 * c=_1 n3n_ * 0.7000 2 180.0000
2.0 3 * c=_1 n=_1 * 0.6250 2 180.0000
2.0 3 * c=_1 n=_2 * 0.6250 2 180.0000
2.0 3 * c=_1 n=_3 * 8.1500 2 180.0000
2.0 3 * c=_1 n_ * 1.2500 2 180.0000
2.0 3 * c=_1 na_ * 0.0000 0 0.0000
2.0 3 * c=_1 np_ * 1.5000 2 180.0000
2.0 3 * c=_1 np_ h_ 0.7500 2 180.0000
2.0 3 * c=_1 o_ * 0.9000 2 180.0000
2.0 3 * c=_1 op_ * 4.0000 2 180.0000
2.0 3 * c=_1 p_ * 1.2500 2 180.0000
2.0 3 * c=_1 s_ * 1.5000 2 180.0000
2.0 3 * c=_1 si_ * 0.2110 3 0.0000
2.0 3 * c=_1 sp_ * 6.0000 2 180.0000
2.0 3 * c=_2 c=_2 * 3.0000 2 180.0000
2.0 3 * c=_2 c=_3 * 0.6250 2 180.0000
2.0 3 * c=_2 c_ * 0.2110 3 0.0000
2.0 3 * c=_2 cp_ * 0.5000 2 180.0000
2.0 3 * c=_2 ct_ * 0.0000 0 0.0000
2.0 3 * c=_2 n3n_ * 0.7000 2 180.0000
2.0 3 * c=_2 n=_1 * 0.6250 2 180.0000
2.0 3 * c=_2 n=_2 * 2.5000 2 180.0000
2.0 3 * c=_2 n=_3 * 0.6250 2 180.0000
2.0 3 * c=_2 n_ * 1.2500 2 180.0000
2.0 3 * c=_2 na_ * 0.0000 0 0.0000
2.0 3 * c=_2 np_ * 1.5000 2 180.0000
2.0 3 * c=_2 np_ h_ 0.7500 2 180.0000
2.0 3 * c=_2 o_ * 0.9000 2 180.0000
2.0 3 * c=_2 op_ * 4.0000 2 180.0000
2.0 3 * c=_2 p_ * 1.2500 2 180.0000
2.0 3 * c=_2 s_ * 1.5000 2 180.0000
2.0 3 * c=_2 si_ * 0.2110 3 0.0000
2.0 3 * c=_2 sp_ * 6.0000 2 180.0000
2.0 3 * c=_3 c=_3 * 4.0750 2 180.0000
2.0 3 * c=_3 c_ * 0.2110 3 0.0000
2.0 3 * c=_3 cp_ * 0.5000 2 180.0000
2.0 3 * c=_3 ct_ * 0.0000 0 0.0000
2.0 3 * c=_3 n3n_ * 0.7000 2 180.0000
2.0 3 * c=_3 n=_1 * 8.1500 2 180.0000
2.0 3 * c=_3 n=_2 * 0.6250 2 180.0000
2.0 3 * c=_3 n=_3 * 8.1500 2 180.0000
2.0 3 * c=_3 n_ * 1.2500 2 180.0000
2.0 3 * c=_3 na_ * 0.0000 0 0.0000
2.0 3 * c=_3 np_ * 1.5000 2 180.0000
2.0 3 * c=_3 np_ h_ 0.7500 2 180.0000
2.0 3 * c=_3 o_ * 0.9000 2 180.0000
2.0 3 * c=_3 op_ * 4.0000 2 180.0000
2.0 3 * c=_3 p_ * 1.2500 2 180.0000
2.0 3 * c=_3 s_ * 1.5000 2 180.0000
2.0 3 * c=_3 si_ * 0.2110 3 0.0000
2.0 3 * c=_3 sp_ * 6.0000 2 180.0000
2.0 2 * c_ c_ * 0.1580 3 0.0000
2.0 2 * c_ cp_ * 0.0000 0 0.0000
2.0 2 * c_ ct_ * 0.0000 0 0.0000
2.0 2 * c_ n3n_ * 0.0500 3 0.0000
2.0 2 * c_ n=_ * 0.0000 0 0.0000
2.0 3 * c_ n=_1 * 0.0000 0 0.0000
2.0 3 * c_ n=_2 * 0.0000 0 0.0000
2.0 3 * c_ n=_3 * 0.0000 0 0.0000
2.0 2 * c_ n_ * 0.0000 0 0.0000
2.0 2 * c_ na_ * 0.0500 3 0.0000
2.0 2 * c_ np_ * 0.0000 0 0.0000
2.0 2 * c_ o_ * 0.1300 3 0.0000
2.0 2 * c_ p_ * 0.0000 0 0.0000
2.0 2 * c_ s_ * 0.1367 3 0.0000
2.0 2 * c_ si_ * 0.1111 3 0.0000
2.0 2 * cp_ cp_ * 3.0000 2 180.0000
2.0 2 * cp_ ct_ * 0.0000 0 0.0000
2.0 2 * cp_ n3n_ * 0.5000 2 180.0000
2.0 2 * cp_ n=_ * 1.2500 2 180.0000
2.0 3 * cp_ n=_1 * 1.2500 2 180.0000
2.0 3 * cp_ n=_2 * 1.2500 2 180.0000
2.0 3 * cp_ n=_3 * 1.2500 2 180.0000
2.0 2 * cp_ n_ * 2.2500 2 180.0000
2.0 2 * cp_ na_ * 2.2500 2 180.0000
2.0 2 * cp_ np_ * 2.0000 2 180.0000
2.0 2 * cp_ np_ h_ 1.0000 2 180.0000
2.0 2 * cp_ o_ * 1.8000 2 180.0000
2.0 2 * cp_ o_ h_ 0.7500 2 180.0000
2.0 2 * cp_ op_ * 6.0000 2 180.0000
2.0 2 * cp_ p_ * 0.2500 3 0.0000
2.0 2 * cp_ s_ * 1.5000 2 180.0000
2.0 2 * cp_ si_ * 0.1667 3 0.0000
2.0 2 * cp_ sp_ * 6.0000 2 180.0000
2.0 2 * ct_ ct_ * 0.0000 0 0.0000
2.0 2 * ct_ n3n_ * 0.0000 0 0.0000
2.0 2 * ct_ n_ * 0.0000 0 0.0000
2.0 2 * ct_ na_ * 0.0000 0 0.0000
2.0 2 * ct_ np_ * 0.0000 0 0.0000
2.0 2 * ct_ o_ * 0.0000 0 0.0000
2.0 2 * ct_ s_ * 0.0000 0 0.0000
2.0 2 * ct_ si_ * 0.0000 0 0.0000
2.0 2 * n3n_ n3n_ * 0.0500 2 180.0000
2.0 2 * n3n_ n=_ * 0.0500 2 180.0000
2.0 3 * n3n_ n=_1 * 0.0500 2 180.0000
2.0 3 * n3n_ n=_2 * 0.0500 2 180.0000
2.0 3 * n3n_ n=_3 * 0.0500 2 180.0000
2.0 2 * n3n_ n_ * 0.0500 2 180.0000
2.0 2 * n3n_ na_ * 0.0000 0 0.0000
2.0 2 * n3n_ np_ * 0.0500 2 180.0000
2.0 2 * n3n_ o_ * 0.3000 3 0.0000
2.0 2 * n3n_ s_ * 0.3000 2 0.0000
2.0 2 * n3n_ si_ * 0.0500 3 0.0000
2.0 2 * n=_ n=_ * 15.0000 2 180.0000
2.0 2 * n=_ n_ * 0.7500 2 180.0000
2.0 2 * n=_ na_ * 0.0000 0 0.0000
2.0 2 * n=_ np_ * 1.5000 2 180.0000
2.0 2 * n=_ np_ h_ 0.7500 2 180.0000
2.0 2 * n=_ o_ * 0.7000 2 180.0000
2.0 2 * n=_ s_ * 0.7000 2 180.0000
2.0 2 * n=_ si_ * 0.2333 2 180.0000
2.0 3 * n=_1 n=_1 * 1.5000 2 180.0000
2.0 3 * n=_1 n=_2 * 1.5000 2 180.0000
2.0 3 * n=_1 n=_3 * 15.0000 2 180.0000
2.0 3 * n=_1 n_ * 0.7500 2 180.0000
2.0 3 * n=_1 na_ * 0.0000 0 0.0000
2.0 3 * n=_1 np_ * 1.5000 2 180.0000
2.0 3 * n=_1 np_ h_ 0.7500 2 180.0000
2.0 3 * n=_1 o_ * 0.7000 2 180.0000
2.0 3 * n=_1 s_ * 0.7000 2 180.0000
2.0 3 * n=_1 si_ * 0.2333 2 180.0000
2.0 3 * n=_2 n=_2 * 7.5000 2 180.0000
2.0 3 * n=_2 n=_3 * 1.5000 2 180.0000
2.0 3 * n=_2 n_ * 0.7500 2 180.0000
2.0 3 * n=_2 na_ * 0.0000 0 0.0000
2.0 3 * n=_2 np_ * 1.5000 2 180.0000
2.0 3 * n=_2 np_ h_ 0.7500 2 180.0000
2.0 3 * n=_2 o_ * 0.7000 2 180.0000
2.0 3 * n=_2 s_ * 0.7000 2 180.0000
2.0 3 * n=_2 si_ * 0.2333 2 180.0000
2.0 3 * n=_3 n=_3 * 15.0000 2 180.0000
2.0 3 * n=_3 n_ * 0.7500 2 180.0000
2.0 3 * n=_3 na_ * 0.0000 0 0.0000
2.0 3 * n=_3 np_ * 1.5000 2 180.0000
2.0 3 * n=_3 np_ h_ 0.7500 2 180.0000
2.0 3 * n=_3 o_ * 0.7000 2 180.0000
2.0 3 * n=_3 s_ * 0.7000 2 180.0000
2.0 3 * n=_3 si_ * 0.2333 2 180.0000
2.0 2 * n_ n_ * 0.3750 2 180.0000
2.0 2 * n_ na_ * 0.0000 0 0.0000
2.0 2 * n_ np_ * 0.7500 2 180.0000
2.0 2 * n_ np_ h_ 0.3750 2 180.0000
2.0 2 * n_ o_ * 0.5000 2 180.0000
2.0 2 * n_ s_ * 0.5000 2 180.0000
2.0 2 * n_ si_ * 0.0000 0 0.0000
2.0 2 * na_ na_ * 0.2500 3 0.0000
2.0 2 * na_ np_ * 0.0000 0 0.0000
2.0 2 * na_ o_ * 0.0975 3 0.0000
2.0 2 * na_ s_ * 0.0975 3 0.0000
2.0 2 * na_ si_ * 0.0667 3 0.0000
2.0 2 * np_ np_ * 11.0000 2 180.0000
2.0 2 * np_ np_ h_ 5.5000 2 180.0000
2.0 2 * np_ o_ * 1.0000 2 180.0000
2.0 2 h_ np_ o_ * 0.5000 2 180.0000
2.0 2 * np_ op_ * 11.0000 2 180.0000
2.0 2 h_ np_ op_ * 5.5000 2 180.0000
2.0 2 * np_ s_ * 1.0000 2 180.0000
2.0 2 h_ np_ s_ * 0.5000 2 180.0000
2.0 2 * np_ si_ * 0.2500 2 180.0000
2.0 2 h_ np_ si_ * 0.1250 2 180.0000
2.0 2 * np_ sp_ * 10.0000 2 180.0000
2.0 2 h_ np_ sp_ * 5.5000 2 180.0000
2.0 2 * o_ o_ * 1.0000 3 0.0000
2.0 2 * o_ p_ * 0.3750 3 0.0000
2.0 2 * o_ s_ * 1.0000 3 0.0000
2.0 2 * o_ si_ * 0.3333 3 0.0000
2.0 2 * p_ s_ * 0.3750 3 0.0000
2.0 2 * p_ si_ * 0.0000 3 0.0000
2.0 2 * s_ s_ * 5.5000 2 0.0000
2.0 2 * s_ si_ * 0.2333 3 0.0000
2.0 2 * si_ si_ * 0.1667 3 0.0000
#torsion_3 pcff
> E = SUM(n=1,3) { V(n) * [ 1 + cos(n*Phi - Phi0(n)) ] }
!Ver Ref I J K L V(1) Phi1(0) V(2) Phi2(0) V(3) Phi3(0)
!--- --- ----- ----- ----- ----- -------- ------- -------- ------- -------- -------
3.0 10 oah az oah hoa 0.2821 0.0 -0.0644 0.0 0.0752 0.0
3.0 10 oas az oah hoa 0.0574 0.0 -0.3288 0.0 0.1277 0.0
3.0 10 ob az oah hoa -0.7542 0.0 -0.7885 0.0 -0.3199 0.0
3.0 10 oah az oas sz 1.5821 0.0 2.8457 0.0 0.8378 0.0
3.0 10 oas az oas sz -4.8417 0.0 -0.6233 0.0 -1.7530 0.0
3.0 10 ob az oas sz -0.0282 0.0 5.2299 0.0 -1.6555 0.0
3.0 10 oah az ob hb 8.3762 0.0 0.4366 0.0 -0.2767 0.0
3.0 10 oah az ob sz 1.1339 0.0 -0.4378 0.0 0.2658 0.0
3.0 10 oas az ob hb 6.7872 0.0 1.7367 0.0 0.1690 0.0
3.0 10 oas az ob sz -0.5306 0.0 -1.2578 0.0 -0.1954 0.0
3.0 10 ob az ob hb 6.7872 0.0 1.7367 0.0 0.1690 0.0
3.0 10 ob az ob hoa -0.7542 0.0 -0.7885 0.0 -0.3199 0.0
3.0 10 ob az ob sz -0.5306 0.0 -1.2578 0.0 -0.1954 0.0
2.1 8 br c c br 0.0000 0.0 0.0000 0.0 -0.2000 0.0
2.1 8 br c c c 0.0000 0.0 0.0000 0.0 0.1500 0.0
2.1 8 br c c cl 0.0000 0.0 0.0000 0.0 -0.2000 0.0
2.1 8 br c c f 0.0000 0.0 0.0000 0.0 -0.2000 0.0
2.1 8 br c c h 0.0000 0.0 0.0000 0.0 -0.2000 0.0
2.1 8 c c c c 0.0000 0.0 0.0514 0.0 -0.1430 0.0
1.0 1 c c c c 0.1223 0.0 0.0514 0.0 -0.2230 0.0
1.0 1 c c c c- -0.4054 0.0 0.4825 0.0 0.4345 0.0
1.0 1 c c c c= 0.0883 0.0 0.0000 0.0 -0.0198 0.0
1.0 1 c c c c=1 0.0883 0.0 0.0000 0.0 -0.0198 0.0
1.0 1 c c c c=2 0.0883 0.0 0.0000 0.0 -0.0198 0.0
2.1 8 c c c c_0 0.0929 0.0 0.0689 0.0 -0.2466 0.0
2.1 8 c c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 8 c c c cl 0.0000 0.0 0.0000 0.0 0.1500 0.0
2.1 8 c c c f 0.0000 0.0 0.0000 0.0 0.1500 0.0
2.1 8 c c c h 0.0000 0.0 0.0316 0.0 -0.1681 0.0
1.0 1 c c c h 0.0000 0.0 0.0316 0.0 -0.1781 0.0
1.0 1 c c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.0 1 c c c n+ -1.9394 0.0 0.0086 0.0 0.2775 0.0
1.1 1 c c c n= 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.1 1 c c c n=1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.1 1 c c c n=2 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 7 c c c n_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0
1.0 1 c c c na 0.1764 0.0 0.1766 0.0 -0.5206 0.0
1.0 1 c c c o 0.7137 0.0 0.2660 0.0 -0.2545 0.0
2.1 6 c c c o_2 0.0000 0.0 0.0000 0.0 -0.2500 0.0
2.0 5 c c c oz -3.6896 0.0 0.0000 0.0 0.0000 0.0
1.0 1 c c c s -0.7017 0.0 0.0201 0.0 0.1040 0.0
2.2 9 c c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0
1.3 1 c- c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.3 1 c- c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.0 1 c- c c h -1.2767 0.0 0.5949 0.0 0.2379 0.0
1.3 1 c- c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.0 1 c= c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c= c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c= c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c= c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
1.0 1 c=1 c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c=1 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c=1 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
1.0 1 c=2 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0
1.0 1 c=2 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
2.1 8 c_0 c c c_0 -1.2352 0.0 -0.2551 0.0 -0.1335 0.0
1.3 1 c_0 c c c_1 -1.2352 0.0 -0.2551 0.0 -0.1335 0.0
2.1 8 c_0 c c cp 0.0929 0.0 0.0689 0.0 -0.2466 0.0
2.1 8 c_0 c c h -0.1569 0.0 -0.2030 0.0 -0.1599 0.0
1.3 1 c_0 c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 8 c_0 c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0
1.0 1 c_1 c c c_1 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.3 1 c_1 c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 8 c_1 c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.0 1 c_1 c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
1.3 1 c_1 c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0
1.3 1 c_1 c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 8 cl c c cl 0.0000 0.0 0.0000 0.0 -0.1000 0.0
2.1 8 cl c c f 0.0000 0.0 0.0000 0.0 -0.1000 0.0
2.1 8 cl c c h 0.0000 0.0 0.0000 0.0 -0.1000 0.0
1.3 1 cp c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.3 1 cp c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.2 9 cp c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0
2.1 8 f c c f 0.0000 0.0 0.0000 0.0 -0.1000 0.0
2.1 8 f c c h 0.0000 0.0 0.0000 0.0 -0.1000 0.0
2.1 8 h c c h -0.1432 0.0 0.0617 0.0 -0.1083 0.0
1.0 1 h c c h -0.2432 0.0 0.0617 0.0 -0.1383 0.0
1.0 1 h c c n -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.0 1 h c c n+ -0.2179 0.0 -0.4127 0.0 -0.1252 0.0
1.1 1 h c c n= -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.1 1 h c c n=1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
1.1 1 h c c n=2 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
2.1 7 h c c n_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0
1.0 1 h c c na -0.2428 0.0 0.4065 0.0 -0.3079 0.0
1.0 1 h c c nr -0.5336 0.0 -0.0444 0.0 -0.1432 0.0
1.0 1 h c c o -0.1435 0.0 0.2530 0.0 -0.0905 0.0
2.1 6 h c c o_2 0.0000 0.0 0.0000 0.0 -0.2500 0.0
2.0 5 h c c oz -3.6896 0.0 0.0000 0.0 0.0000 0.0
1.0 1 h c c s -0.2078 0.0 -0.1060 0.0 -0.3595 0.0
2.2 9 h c c si 0.0000 0.0 0.0514 0.0 -0.1430 0.0
1.3 1 n c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0
1.3 1 n c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0
2.1 7 n_2 c c n_2 0.0000 0.0 0.0060 0.0 -0.1441 0.0
2.1 7 n_2 c c o_2 0.0000 0.0 0.0000 0.0 -0.1441 0.0
1.0 1 na c c na 0.3805 0.0 0.3547 0.0 -0.1102 0.0
1.0 1 o c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0
2.1 6 o_2 c c o_2 -0.6070 0.0 0.0060 0.0 -0.1441 0.0
2.0 5 oz c c oz -0.6070 0.0 0.0060 0.0 -0.1441 0.0
1.0 1 s c c s -1.2002 0.0 -1.2999 0.0 -0.1626 0.0
1.0 1 c c c- o- 1.7311 0.0 1.8510 0.0 -0.1933 0.0
1.0 1 h c c- o- -2.5999 0.0 1.0488 0.0 -0.2089 0.0
1.3 1 n c c- o- 0.0899 0.0 0.1220 0.0 0.0905 0.0
1.0 1 c c c= c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
1.0 1 c c c= c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c= c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c= c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c= h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
1.0 1 c= c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=1 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=2 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 h c c= c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
1.0 1 h c c= c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c= c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c= c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c= h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
1.0 1 c c c=1 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
1.0 1 c c c=1 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=1 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=1 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=1 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
1.0 1 c= c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=1 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=2 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 h c c=1 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
1.0 1 h c c=1 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=1 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=1 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=1 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
1.0 1 c c c=2 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
1.0 1 c c c=2 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=2 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=2 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
1.0 1 c c c=2 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
1.0 1 c= c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c= c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=1 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=1 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 c=2 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
1.0 1 c=2 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
1.0 1 h c c=2 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
1.0 1 h c c=2 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=2 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=2 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
1.0 1 h c c=2 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
2.1 8 c c c_0 c 0.2904 0.0 1.0177 0.0 -0.1085 0.0
2.1 8 c c c_0 cp 0.2904 0.0 1.0177 0.0 -0.1085 0.0
2.1 8 c c c_0 h 0.3055 0.0 0.6703 0.0 -0.2816 0.0
2.1 8 c c c_0 o_1 0.6989 0.0 1.2089 0.0 -0.0445 0.0
2.1 8 cp c c_0 o_1 0.6989 0.0 1.2089 0.0 -0.0445 0.0
2.1 8 h c c_0 c -0.4768 0.0 0.6051 0.0 -0.1205 0.0
2.1 8 h c c_0 cp -0.4768 0.0 0.6051 0.0 -0.1205 0.0
2.1 8 h c c_0 h -0.5265 0.0 0.3627 0.0 -0.1792 0.0
2.1 8 h c c_0 o_1 -0.9975 0.0 0.9060 0.0 -0.0195 0.0
1.0 1 o c c_0 h -0.0390 0.0 1.4052 0.0 0.0757 0.0
1.0 1 o c c_0 o_1 0.6444 0.0 0.7897 0.0 1.0604 0.0
2.1 8 c c c_1 n_2 0.1693 0.0 -0.0090 0.0 -0.0687 0.0
2.1 8 c c c_1 o_1 0.0442 0.0 0.0292 0.0 0.0562 0.0
2.1 8 c c c_1 o_2 1.8341 0.0 2.0603 0.0 -0.0195 0.0
2.1 8 h c c_1 n_2 0.1693 0.0 -0.0090 0.0 -0.0687 0.0
2.1 8 h c c_1 o_1 -0.1804 0.0 0.0012 0.0 0.0371 0.0
2.1 8 h c c_1 o_2 -0.6359 0.0 1.4807 0.0 -0.0438 0.0
1.0 1 n c c_1 n -0.0892 0.0 0.1259 0.0 -0.0884 0.0
1.0 1 n c c_1 o_1 0.0899 0.0 0.1220 0.0 0.0905 0.0
1.3 1 n+ c c_1 n -0.0892 0.0 0.1259 0.0 -0.0884 0.0
1.3 1 n+ c c_1 o_1 0.0899 0.0 0.1220 0.0 0.0905 0.0
1.3 1 c c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
1.3 1 c c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
1.5 1 cp c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
2.0 1 h c cp cp -0.2801 0.0 -0.0678 0.0 -0.0122 0.0
1.0 1 h c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
1.3 1 h c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
1.0 1 c c n c -0.0017 0.0 -0.0072 0.0 0.0008 0.0
1.0 1 c c n c_1 0.0143 0.0 -0.0132 0.0 0.0091 0.0
1.0 1 c c n h* -0.0483 0.0 -0.0077 0.0 -0.0014 0.0
1.3 1 c- c n c_1 -0.0688 0.0 0.0762 0.0 -0.0618 0.0
1.3 1 c- c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0
1.0 1 c_1 c n c -0.0036 0.0 0.0049 0.0 0.0039 0.0
1.0 1 c_1 c n c_1 -0.0688 0.0 0.0762 0.0 -0.0618 0.0
1.0 1 c_1 c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0
1.0 1 h c n c 0.0406 0.0 0.0354 0.0 -0.1649 0.0
1.0 1 h c n c_1 0.0219 0.0 -0.0260 0.0 0.0714 0.0
1.0 1 h c n h* -0.0148 0.0 -0.0791 0.0 -0.0148 0.0
1.0 1 c c n+ c 0.7077 0.0 -0.3744 0.0 -0.1914 0.0
1.0 1 c c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
1.3 1 c_0 c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
1.3 1 c_1 c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
1.0 1 h c n+ c 0.3624 0.0 0.1012 0.0 -0.2486 0.0
1.0 1 h c n+ h+ -0.2458 0.0 -0.2789 0.0 -0.0294 0.0
1.1 1 c c n= cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
1.1 1 h c n= cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
1.1 1 c c n=1 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
1.1 1 h c n=1 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
1.1 1 c c n=2 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
1.1 1 h c n=2 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
2.1 7 c c n_2 c_1 0.0000 0.0 0.0000 0.0 -0.2263 0.0
2.1 7 c c n_2 c_2 0.0000 0.0 0.0000 0.0 -0.2263 0.0
2.1 7 c c n_2 hn2 0.0000 0.0 0.0000 0.0 -0.3263 0.0
2.1 7 h c n_2 c_1 0.0000 0.0 0.0000 0.0 -0.2263 0.0
2.1 7 h c n_2 c_2 0.0000 0.0 0.0000 0.0 -0.2263 0.0
2.1 7 h c n_2 hn2 0.0000 0.0 0.0000 0.0 -0.3263 0.0
1.0 1 c c na c -0.1406 0.0 0.4168 0.0 0.0150 0.0
1.0 1 c c na h* -1.1506 0.0 -0.6344 0.0 -0.1845 0.0
1.0 1 h c na c 0.1904 0.0 -0.1342 0.0 -0.2460 0.0
1.0 1 h c na h* -0.5187 0.0 -0.4837 0.0 -0.1692 0.0
1.0 1 c c nr c+ -5.4418 0.0 -0.0437 0.0 0.8035 0.0
1.0 1 c c nr h* -5.0724 0.0 -0.4980 0.0 -0.4381 0.0
1.0 1 h c nr c+ 2.8272 0.0 -0.3930 0.0 -0.3847 0.0
1.0 1 h c nr h* 1.2659 0.0 -0.7739 0.0 0.0378 0.0
1.0 1 c c o c -0.5203 0.0 -0.3028 0.0 -0.3450 0.0
1.0 1 c c o c_0 0.1302 0.0 -0.3250 0.0 0.1134 0.0
1.0 1 c c o h* -0.6732 0.0 -0.4778 0.0 -0.1670 0.0
1.0 1 c_0 c o c_0 -1.8534 0.0 0.1981 0.0 0.2423 0.0
1.0 1 h c o c 0.5302 0.0 0.0000 0.0 -0.3966 0.0
1.0 1 h c o c_0 0.9513 0.0 0.1155 0.0 0.0720 0.0
1.4 1 h c o cp 0.9513 0.0 0.1155 0.0 0.0720 0.0
1.0 1 h c o h* 0.1863 0.0 -0.4338 0.0 -0.2121 0.0
2.1 6 c c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0
2.1 7 c c o_2 c_2 0.0000 0.0 0.0000 0.0 -0.0882 0.0
2.1 6 c_1 c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0
2.1 6 h c o_2 c_1 0.0000 0.0 0.0000 0.0 -0.1932 0.0
2.1 7 h c o_2 c_2 0.0000 0.0 0.0000 0.0 -0.0882 0.0
2.0 5 c c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0
2.0 5 h c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0
2.0 5 oz c oz cz 0.0000 0.0 0.0000 0.0 -0.1932 0.0
1.0 1 c c s c -0.5073 0.0 0.0155 0.0 -0.0671 0.0
1.0 1 c c s h -0.4871 0.0 -0.4514 0.0 -0.1428 0.0
1.0 1 c c s s -0.6269 0.0 -0.9598 0.0 -0.4957 0.0
1.0 1 h c s c -0.3338 0.0 -0.0684 0.0 -0.1706 0.0
1.0 1 h c s h -0.5374 0.0 -0.5091 0.0 -0.1361 0.0
1.0 1 h c s s -0.0610 0.0 -0.6387 0.0 -0.3072 0.0
1.0 1 s c s c -1.9835 0.0 -1.9213 0.0 -0.3816 0.0
1.0 1 s c s h -0.0591 0.0 -0.6235 0.0 -0.0788 0.0
2.2 9 c c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 c c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 c c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 c c si si -0.3500 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 cp c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 cp c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 cp c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 cp c si si 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 h c si c 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 h c si cp 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 h c si h 0.0000 0.0 0.0000 0.0 -0.0657 0.0
2.2 9 h c si si 0.0000 0.0 0.0000 0.0 -0.0657 0.0
1.0 4 h c sio c -1.3513 0.0 0.0000 0.0 -0.0580 0.0
1.0 4 h c sio h -0.9301 0.0 0.0000 0.0 -0.1259 0.0
1.0 4 h c sio osi -1.3513 0.0 0.0000 0.0 -0.0580 0.0
1.0 1 nr c+ nr c -0.6197 0.0 3.0539 0.0 0.1861 0.0
1.0 1 nr c+ nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0
1.0 1 c c= c= c 0.0860 0.0 5.1995 0.0 0.0000 0.0
1.0 1 c c= c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0
1.0 1 h c= c= h 0.0000 0.0 4.8974 0.0 0.0000 0.0
1.0 1 c c= c=1 c 0.0860 0.0 5.1995 0.0 0.0000 0.0
1.0 1 c c= c=1 h 0.0000 0.0 5.2097 0.0 0.0000 0.0
1.0 1 h c= c=1 c 0.0000 0.0 5.2097 0.0 0.0000 0.0
1.0 1 h c= c=1 h 0.0000 0.0 4.8974 0.0 0.0000 0.0
1.0 1 c c= c=2 c 0.0860 0.0 5.1995 0.0 0.0000 0.0
1.0 1 c c= c=2 h 0.0000 0.0 5.2097 0.0 0.0000 0.0
1.0 1 h c= c=2 c 0.0000 0.0 5.2097 0.0 0.0000 0.0
1.0 1 h c= c=2 h 0.0000 0.0 4.8974 0.0 0.0000 0.0
2.1 8 o_1 c_0 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
1.0 1 o_1 c_0 o c 0.8905 0.0 3.2644 0.0 0.2646 0.0
2.1 8 n_2 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
2.1 6 o_1 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
2.1 6 o_2 c_1 cp cp 0.0000 0.0 0.9063 0.0 0.0000 0.0
1.0 1 h c_1 n c_1 0.1907 0.0 1.1212 0.0 0.0426 0.0
1.0 1 n c_1 n h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0
1.0 1 o_1 c_1 n c 0.8297 0.0 3.7234 0.0 -0.0495 0.0
1.0 1 o_1 c_1 n c_1 -0.4066 0.0 1.2513 0.0 -0.7507 0.0
1.0 1 o_1 c_1 n h* -1.6938 0.0 2.7386 0.0 -0.3360 0.0
2.1 8 c c_1 n_2 c -0.7532 0.0 2.7392 0.0 0.0907 0.0
2.1 8 c c_1 n_2 hn2 -0.8236 0.0 2.1467 0.0 -0.2142 0.0
2.1 8 cp c_1 n_2 c -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 8 cp c_1 n_2 cp -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 8 cp c_1 n_2 hn2 -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 8 h c_1 n_2 c 0.3345 0.0 2.5838 0.0 -0.4006 0.0
2.1 8 h c_1 n_2 hn2 -0.0078 0.0 2.6186 0.0 -0.0900 0.0
2.1 7 o_1 c_1 n_2 c 0.0000 0.0 2.0521 0.0 0.0000 0.0
2.1 7 o_1 c_1 n_2 cp 0.0000 0.0 2.0521 0.0 0.0000 0.0
2.1 7 o_1 c_1 n_2 hn2 0.0000 0.0 2.0521 0.0 0.0000 0.0
1.0 1 o_1 c_1 o h* -2.7332 0.0 2.9646 0.0 -0.0155 0.0
2.1 8 * c_1 o_2 * -2.5594 0.0 2.2013 0.0 0.0325 0.0
2.1 8 c c_1 o_2 c -2.5594 0.0 2.2013 0.0 0.0325 0.0
2.1 8 c c_1 o_2 ho2 -2.9126 0.0 1.0199 0.0 -0.2077 0.0
2.1 6 c=1 c_1 o_2 ho2 -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 6 cp c_1 o_2 c -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 6 cp c_1 o_2 cp -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 6 cp c_1 o_2 ho2 -1.1077 0.0 2.0082 0.0 0.0000 0.0
2.1 8 h c_1 o_2 c -0.9993 0.0 0.2131 0.0 -0.4274 0.0
2.1 8 h c_1 o_2 ho2 -1.4540 0.0 0.8387 0.0 -0.4912 0.0
2.1 6 o_1 c_1 o_2 c 0.0000 0.0 2.2089 0.0 0.0000 0.0
2.1 6 o_1 c_1 o_2 cp 0.0000 0.0 2.2089 0.0 0.0000 0.0
2.1 6 o_1 c_1 o_2 ho2 0.0000 0.0 2.2089 0.0 0.0000 0.0
2.1 7 n_2 c_2 n_2 c -1.0632 0.0 1.5632 0.0 0.0000 0.0
2.1 7 n_2 c_2 n_2 cp -1.0632 0.0 1.5632 0.0 0.0000 0.0
2.1 7 n_2 c_2 n_2 hn2 -1.0632 0.0 1.5632 0.0 0.0000 0.0
2.1 7 o_1 c_2 n_2 c 0.0000 0.0 2.0521 0.0 0.0000 0.0
2.1 7 o_1 c_2 n_2 cp 0.0000 0.0 2.0521 0.0 0.0000 0.0
2.1 7 o_1 c_2 n_2 hn2 0.0000 0.0 2.0521 0.0 0.0000 0.0
2.1 7 o_2 c_2 n_2 c -1.7177 0.0 1.8863 0.0 0.0000 0.0
2.1 7 o_2 c_2 n_2 cp -1.7177 0.0 1.8863 0.0 0.0000 0.0
2.1 7 o_2 c_2 n_2 hn2 -1.7177 0.0 1.8863 0.0 0.0000 0.0
2.1 7 n_2 c_2 o_2 c -2.9522 0.0 2.4047 0.0 0.0000 0.0
2.1 7 n_2 c_2 o_2 cp -2.9522 0.0 2.4047 0.0 0.0000 0.0
2.1 7 n_2 c_2 o_2 ho2 -2.9522 0.0 2.4047 0.0 0.0000 0.0
2.1 7 o_1 c_2 o_2 c 0.0000 0.0 1.8099 0.0 0.0000 0.0
2.1 7 o_1 c_2 o_2 cp 0.0000 0.0 1.8099 0.0 0.0000 0.0
2.1 7 o_1 c_2 o_2 ho2 0.0000 0.0 1.8099 0.0 0.0000 0.0
2.1 7 o_2 c_2 o_2 c -2.9522 0.0 2.4047 0.0 0.0000 0.0
2.1 7 o_2 c_2 o_2 cp -2.9522 0.0 2.4047 0.0 0.0000 0.0
2.1 7 o_2 c_2 o_2 ho2 -2.9522 0.0 2.4047 0.0 0.0000 0.0
1.0 1 c cp cp cp 0.0000 0.0 4.4072 0.0 0.0000 0.0
1.0 1 c cp cp h 0.0000 0.0 1.5590 0.0 0.0000 0.0
1.3 1 c cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0
2.1 8 c_0 cp cp cp 0.0000 0.0 4.6282 0.0 0.0000 0.0
2.1 8 c_0 cp cp h 0.0000 0.0 2.1670 0.0 0.0000 0.0
2.1 6 c_1 cp cp cp 0.0000 0.0 4.6282 0.0 0.0000 0.0
2.1 6 c_1 cp cp h 0.0000 0.0 2.1670 0.0 0.0000 0.0
1.0 1 cp cp cp cp 8.3667 0.0 1.1932 0.0 0.0000 0.0
1.0 1 cp cp cp h 0.0000 0.0 3.9661 0.0 0.0000 0.0
2.1 7 cp cp cp n_2 0.0000 0.0 3.4040 0.0 0.0000 0.0
1.0 1 cp cp cp nh 11.5270 0.0 2.7183 0.0 0.0000 0.0
1.0 1 cp cp cp nn 0.0000 0.0 5.3826 0.0 0.0000 0.0
1.0 1 cp cp cp np 0.0000 0.0 4.7675 0.0 0.0000 0.0
1.0 1 cp cp cp o 0.0000 0.0 4.8498 0.0 0.0000 0.0
2.1 6 cp cp cp o_2 0.0000 0.0 2.5372 0.0 0.0000 0.0
1.0 1 cp cp cp op 0.0000 0.0 10.6923 0.0 0.0000 0.0
2.0 5 cp cp cp oz 0.0000 0.0 4.6282 0.0 0.0000 0.0
3.1 12 cp cp cp p= 0.0000 0.0 5.4768 0.0 0.0000 0.0
2.2 9 cp cp cp si 0.0000 0.0 4.3270 0.0 0.0000 0.0
1.0 1 cp cp cp sp 0.0000 0.0 9.2097 0.0 0.0000 0.0
1.0 1 h cp cp h 0.0000 0.0 1.8769 0.0 0.0000 0.0
2.1 7 h cp cp n_2 0.0000 0.0 3.4040 0.0 0.0000 0.0
1.0 1 h cp cp nh 0.0000 0.0 3.0202 0.0 0.0000 0.0
1.0 1 h cp cp nn 0.0000 0.0 1.3331 0.0 0.0000 0.0
1.0 1 h cp cp np 0.0000 0.0 3.6689 0.0 0.0000 0.0
1.0 1 h cp cp o 0.0000 0.0 1.7234 0.0 0.0000 0.0
2.1 6 h cp cp o_2 0.0000 0.0 2.1670 0.0 0.0000 0.0
1.0 1 h cp cp op 0.0000 0.0 3.3516 0.0 0.0000 0.0
2.0 5 h cp cp oz 0.0000 0.0 2.1670 0.0 0.0000 0.0
3.1 12 h cp cp p= 0.0000 0.0 2.2698 0.0 0.0000 0.0
2.2 9 h cp cp si 0.0000 0.0 1.5093 0.0 0.0000 0.0
1.0 1 h cp cp sp 0.0000 0.0 3.7957 0.0 0.0000 0.0
1.0 1 nh cp cp nh 0.0000 0.0 12.7748 0.0 0.0000 0.0
1.0 1 nh cp cp np 0.0000 0.0 4.8266 0.0 0.0000 0.0
1.0 1 np cp cp np 0.0000 0.0 8.8338 0.0 0.0000 0.0
1.0 1 np cp cp op 0.0000 0.0 9.7415 0.0 0.0000 0.0
1.0 1 np cp cp sp 0.0000 0.0 8.5974 0.0 0.0000 0.0
2.1 7 cp cp n_2 c_1 0.0000 0.0 0.8107 0.0 0.0000 0.0
2.1 7 cp cp n_2 c_2 0.0000 0.0 0.8107 0.0 0.0000 0.0
2.1 7 cp cp n_2 hn2 0.0000 0.0 0.6107 0.0 0.0000 0.0
1.0 1 cp cp nh cp 10.8765 0.0 6.3475 0.0 0.0000 0.0
1.0 1 cp cp nh h* 0.0000 0.0 1.8202 0.0 0.0000 0.0
1.0 1 cp cp nh np 0.0000 0.0 10.7803 0.0 0.0000 0.0
1.0 1 h cp nh cp 0.0000 0.0 3.7848 0.0 0.0000 0.0
1.0 1 h cp nh h* 0.0000 0.0 1.3342 0.0 0.0000 0.0
1.0 1 h cp nh np 0.0000 0.0 4.1751 0.0 0.0000 0.0
1.0 1 nh cp nh cp 0.0000 0.0 23.0443 0.0 0.0000 0.0
1.0 1 nh cp nh h* 0.0000 0.0 7.0570 0.0 0.0000 0.0
1.0 1 np cp nh cp 0.0000 0.0 20.0173 0.0 0.0000 0.0
1.0 1 np cp nh h* 0.0000 0.0 3.5096 0.0 0.0000 0.0
1.0 1 cp cp nn h* 0.0000 0.0 1.2190 0.0 0.0000 0.0
1.0 1 np cp nn h* 0.0000 0.0 2.0184 0.0 0.0000 0.0
1.3 1 c cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0
1.0 1 cp cp np cp 0.0000 0.0 6.8517 0.0 0.0000 0.0
1.0 1 cp cp np nh 0.0000 0.0 5.1942 0.0 0.0000 0.0
1.0 1 cp cp np np 0.0000 0.0 12.0680 0.0 0.0000 0.0
1.0 1 h cp np cp 0.0000 0.0 5.6183 0.0 0.0000 0.0
1.0 1 h cp np nh 0.0000 0.0 5.2455 0.0 0.0000 0.0
1.0 1 h cp np np 0.0000 0.0 6.3346 0.0 0.0000 0.0
1.0 1 nh cp np cp 0.0000 0.0 9.7830 0.0 0.0000 0.0
1.0 1 nn cp np cp 0.0000 0.0 6.7119 0.0 0.0000 0.0
1.0 1 np cp np cp 0.0000 0.0 7.4664 0.0 0.0000 0.0
1.0 1 op cp np cp 0.0000 0.0 15.3660 0.0 0.0000 0.0
1.0 1 op cp np np 0.0000 0.0 11.8577 0.0 0.0000 0.0
1.0 1 sp cp np cp 0.0000 0.0 13.6743 0.0 0.0000 0.0
1.0 1 sp cp np np 0.0000 0.0 11.5762 0.0 0.0000 0.0
1.4 1 cp cp o c 0.0000 0.0 1.5000 0.0 0.0000 0.0
1.0 1 cp cp o h* -0.6900 0.0 0.5097 0.0 0.0095 0.0
2.1 6 cp cp o_2 c_1 0.0000 0.0 0.4561 0.0 0.0000 0.0
2.1 7 cp cp o_2 c_2 0.0000 0.0 0.4961 0.0 0.0000 0.0
1.0 1 cp cp op cp 0.0000 0.0 27.5402 0.0 0.0000 0.0
1.0 1 h cp op cp 0.0000 0.0 2.6043 0.0 0.0000 0.0
1.0 1 np cp op cp 0.0000 0.0 30.4292 0.0 0.0000 0.0
2.0 5 cp cp oz cz -2.4045 0.0 0.4561 0.0 0.0000 0.0
2.0 5 h cp oz cz 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.1 12 * cp p= * -0.2717 0.0 1.1901 0.0 0.0000 0.0
3.1 12 cp cp p= h -0.2717 0.0 1.1901 0.0 0.0000 0.0
3.1 12 cp cp p= n= -0.2717 0.0 1.1901 0.0 0.0000 0.0
2.2 9 cp cp si c 0.0000 0.0 0.0000 0.0 -0.0231 0.0
2.2 9 cp cp si h 0.0000 0.0 0.0000 0.0 -0.0231 0.0
2.2 9 cp cp si si 0.0000 0.0 -0.1000 0.0 -0.0231 0.0
1.0 1 cp cp sp cp 0.0000 0.0 31.5576 0.0 0.0000 0.0
1.0 1 h cp sp cp 0.0000 0.0 4.2145 0.0 0.0000 0.0
1.0 1 np cp sp cp 0.0000 0.0 21.1715 0.0 0.0000 0.0
1.1 1 nr cr n= c -7.3589 0.0 0.4643 0.0 -0.1098 0.0
1.1 1 nr cr n=1 c -7.3589 0.0 0.4643 0.0 -0.1098 0.0
1.1 1 nr cr n=2 c -7.3589 0.0 0.4643 0.0 -0.1098 0.0
1.1 1 n= cr nr h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0
1.1 1 n=1 cr nr h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0
1.1 1 n=2 cr nr h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0
1.1 1 nr cr nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0
2.0 5 oo cz oz c -4.2342 0.0 1.8099 0.0 0.0000 0.0
2.0 5 oo cz oz cp -3.4253 0.0 2.3292 0.0 0.0000 0.0
2.0 5 oo cz oz ho2 -3.0147 0.0 1.6536 0.0 0.0000 0.0
2.0 5 oz cz oz c -4.0149 0.0 1.8643 0.0 0.0000 0.0
2.0 5 oz cz oz cp -3.2773 0.0 1.3788 0.0 0.0000 0.0
2.0 5 oz cz oz ho2 -3.0513 0.0 1.4279 0.0 -0.1216 0.0
3.1 12 * n p= * 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.1 12 h* n p= h 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.1 12 h* n p= n= 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.1 12 h* n p= o 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.1 12 * n= p= * 0.0000 0.0 0.0000 0.0 -0.3500 0.0
3.1 12 h* n= p= cl 0.0000 0.0 0.0000 0.0 -0.3500 0.0
3.1 12 h* n= p= cp 0.0000 0.0 0.0000 0.0 -0.3500 0.0
3.1 12 h* n= p= f 0.0000 0.0 0.0000 0.0 -0.3500 0.0
3.1 12 h* n= p= h 0.0000 0.0 0.0000 0.0 -0.3500 0.0
3.1 12 h* n= p= o 0.0000 0.0 0.0000 0.0 -0.3500 0.0
3.1 12 p= n= p= h 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.1 12 p= n= p= n= 0.0000 0.0 0.0000 0.0 0.0000 0.0
1.0 1 cp nh np cp 0.0000 0.0 14.4766 0.0 0.0000 0.0
1.0 1 h* nh np cp 0.0000 0.0 7.4549 0.0 0.0000 0.0
1.0 1 cp np np cp 0.0000 0.0 13.7232 0.0 0.0000 0.0
3.1 12 * o p= * 5.7083 0.0 2.1176 0.0 0.0000 0.0
3.1 12 h* o p= h 5.7083 0.0 2.1176 0.0 0.0000 0.0
3.1 12 h* o p= n= 5.7083 0.0 2.1176 0.0 0.0000 0.0
3.1 12 h* o p= o 5.7083 0.0 2.1176 0.0 0.0000 0.0
3.0 10 az oas sz oas -4.8417 0.0 -0.6233 0.0 -1.7530 0.0
3.0 10 az oas sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0
3.0 10 az oas sz osh 1.0239 0.0 0.2734 0.0 0.0173 0.0
3.0 10 az oas sz oss 0.2875 0.0 1.0574 0.0 -0.0222 0.0
3.0 10 az ob sz oas -23.4547 0.0 5.3019 0.0 1.7206 0.0
3.0 10 az ob sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0
3.0 10 az ob sz osh -20.7064 0.0 4.3987 0.0 -0.5242 0.0
3.0 10 az ob sz oss -23.4547 0.0 5.3019 0.0 1.7206 0.0
3.0 10 hb ob sz oas -15.3826 0.0 -4.7952 0.0 0.6596 0.0
3.0 10 hb ob sz ob -12.5965 0.0 -5.0843 0.0 0.2414 0.0
3.0 10 hb ob sz osh -12.5965 0.0 -5.0843 0.0 0.2414 0.0
3.0 10 hb ob sz oss -15.3826 0.0 -4.7952 0.0 0.6596 0.0
3.0 10 hos ob sz ob -0.5851 0.0 -1.4467 0.0 -0.3115 0.0
3.0 10 sz ob sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0
3.0 10 hos osh sz oas 1.1145 0.0 -0.4708 0.0 -0.3937 0.0
3.0 10 hos osh sz ob -0.5851 0.0 -1.4467 0.0 -0.3115 0.0
3.0 10 hos osh sz osh 0.4627 0.0 0.1147 0.0 0.0390 0.0
3.0 10 hos osh sz oss 2.3777 0.0 -0.0069 0.0 -0.5244 0.0
1.0 4 h* osi sio c -0.6741 0.0 0.3661 0.0 -0.1008 0.0
1.0 4 h* osi sio h -0.7720 0.0 0.9364 0.0 -0.1169 0.0
1.0 4 h* osi sio osi -0.6741 0.0 0.3661 0.0 -0.1008 0.0
1.0 4 sio osi sio c 0.0000 0.0 0.0000 0.0 -0.1300 0.0
1.0 4 sio osi sio h 0.0000 0.0 0.0000 0.0 -0.1300 0.0
1.0 4 sio osi sio osi 0.3000 0.0 0.3658 0.0 0.0000 0.0
3.0 10 sz oss sz oas -0.3747 0.0 0.3232 0.0 -0.0194 0.0
3.0 10 sz oss sz ob -2.3957 0.0 0.4026 0.0 0.0077 0.0
3.0 10 sz oss sz osh -0.2403 0.0 0.1673 0.0 0.0002 0.0
3.0 10 sz oss sz oss -0.3417 0.0 0.0961 0.0 0.1683 0.0
1.0 1 c s s c -1.8578 0.0 -3.8321 0.0 -0.4469 0.0
1.0 1 c s s h -0.4956 0.0 -3.4601 0.0 -0.2482 0.0
1.0 1 h s s h -0.0528 0.0 -3.5171 0.0 -0.2394 0.0
2.2 9 c si si c 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 c si si cp 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 c si si h 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 c si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 cp si si cp 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 cp si si h 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 cp si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 h si si h 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 h si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0
2.2 9 si si si si 0.0000 0.0 0.0000 0.0 -0.0653 0.0
#wilson_out_of_plane pcff
> E = K * (Chi - Chi0)^2
!Ver Ref I J K L KChi Chi0
!--- --- ----- ----- ----- ----- -------- ---------
1.0 1 nr c+ nr nr 54.4060 0.0000
1.0 1 c c- o- o- 44.1500 0.0000
1.0 1 h c- o- o- 45.7520 0.0000
1.0 1 c c= c c= 2.0568 0.0000
1.0 1 c c= c= h 2.0765 0.0000
1.0 1 c= c= h h 2.8561 0.0000
1.0 1 c c_0 c o_1 38.7949 0.0000
1.0 1 c c_0 cp o_1 38.7949 0.0000
1.0 1 c c_0 h o_1 38.4069 0.0000
1.0 1 c c_0 o o_1 46.9264 0.0000
1.0 1 cp c_0 cp o_1 38.7949 0.0000
1.0 1 cp c_0 h o_1 38.4069 0.0000
1.0 1 h c_0 h o_1 37.8733 0.0000
1.0 1 h c_0 o o_1 45.3800 0.0000
2.1 8 c c_1 n_2 o_1 24.3329 0.0000
2.1 8 c c_1 o_1 o_2 46.9264 0.0000
2.1 8 cp c_1 n_2 o_1 49.3740 0.0000
2.1 6 cp c_1 o_1 o_2 49.3740 0.0000
2.1 7 h c_1 n_2 o_1 23.1691 0.0000
2.1 8 h c_1 o_1 o_2 45.3800 0.0000
2.1 7 n_2 c_2 n_2 o_1 59.3740 0.0000
2.1 7 n_2 c_2 o_1 o_2 49.3740 0.0000
2.1 7 o_1 c_2 o_2 o_2 51.6374 0.0000
2.0 5 c cp cp cp 7.8153 0.0000
1.0 1 c cp cp cp 6.9644 0.0000
1.3 1 c cp cp np 10.4920 0.0000
2.1 6 c_1 cp cp cp 17.0526 0.0000
1.0 1 cp cp cp cp 7.1794 0.0000
3.1 12 cp cp cp h 4.8912 0.0000
1.0 1 cp cp cp h 7.6012 0.0000
2.1 7 cp cp cp n_2 17.0526 0.0000
1.0 1 cp cp cp nh 8.3206 0.0000
1.0 1 cp cp cp nn 10.7855 0.0000
1.0 1 cp cp cp o 13.0421 0.0000
2.1 6 cp cp cp o_2 -8.8126 0.0000
2.0 5 cp cp cp oz 19.8126 0.0000
3.1 12 cp cp cp p= 6.7092 0.0000
2.2 9 cp cp cp si 5.3654 0.0000
1.0 1 cp cp h nh 7.9682 0.0000
1.0 1 cp cp h np 10.4920 0.0000
1.0 1 cp cp h op 8.1654 0.0000
1.0 1 cp cp h sp 5.5684 0.0000
1.0 1 h cp nh nh 10.2877 0.0000
1.0 1 h cp nh np 8.8464 0.0000
1.0 1 h cp np np 14.3802 0.0000
1.0 1 h cp np op 10.8102 0.0000
1.0 1 h cp np sp 7.3414 0.0000
1.0 1 nn cp np np 15.0921 0.0000
1.1 1 n= cr nr nr 54.4060 0.0000
2.0 5 oo cz oz oz 51.6374 0.0000
1.0 1 c n c c_1 0.0000 0.0000
1.0 1 c n c_1 h* 0.0000 0.0000
1.0 1 c_1 n c_1 h* 0.0000 0.0000
1.0 1 c_1 n h* h* 0.0000 0.0000
1.1 1 c n= cr h* 0.3176 0.0000
2.1 8 c n_2 c_1 hn2 -5.3119 0.0000
2.1 7 c n_2 c_2 hn2 -5.3119 0.0000
2.1 8 c_1 n_2 cp hn2 4.4181 0.0000
2.1 8 c_1 n_2 hn2 hn2 -6.5636 0.0000
2.1 7 c_2 n_2 cp hn2 4.4181 0.0000
2.1 7 c_2 n_2 hn2 hn2 -6.5636 0.0000
1.0 1 c na c c 0.0000 0.0000
1.0 1 c na c h* 0.0000 0.0000
1.0 1 c na h* h* 0.0000 0.0000
1.0 1 cp nh cp h* 5.9154 0.0000
1.0 1 cp nh h* np 4.9959 0.0000
1.0 1 cp nn h* h* 0.0000 0.0000
1.0 1 c nr c+ h* 0.3176 0.0000
1.0 1 c+ nr h* h* 1.0035 0.0000
1.1 1 cr nr h* h* 1.0035 0.0000
3.0 10 az ob hb sz 116.0100 3.8934
#wilson_out_of_plane pcff_auto
> E = K * (Chi - Chi0)^2
!Ver Ref I J K L KChi Chi0
!--- --- ----- ----- ----- ----- -------- ---------
2.0 1 * c'_ * * 36.0000 0.0000
2.0 1 * c+_ * * 54.4060 0.0000
2.0 1 * c=_ * * 2.0568 0.0000
2.0 1 * cp_ * * 10.0000 0.0000
2.0 1 * n=_ * * 0.5000 0.0000
2.0 1 * n_ * * 0.1000 0.0000
2.0 1 * na_ * * 0.0000 0.0000
2.0 1 * np_ * * 5.5000 0.0000
2.0 1 * nr_ * * 1.0035 0.0000
2.0 1 * o_ * * 0.0000 0.0000
2.0 1 * p_ * * 0.0000 0.0000
2.0 1 * s_ * * 0.0000 0.0000
#nonbond(9-6) pcff
> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6)
>
> eps(ij) = 2 sqrt(eps(i) * eps(j)) *
> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
@type r-eps
@combination sixth-power
!Ver Ref I r eps
!--- --- ----- ------------- -----------
2.1 11 Ag 3.0222 4.10020
2.1 11 Al 2.9964 3.32320
2.1 11 Au 3.0177 6.09800
2.0 3 Br 4.2150 0.30500
2.0 3 Cl 3.9150 0.30500
2.1 11 Cr 2.6764 5.80440
2.1 11 Cu 2.6775 3.81870
2.1 11 Fe 2.6595 13.88920
2.1 11 K 4.8858 0.74410
2.1 11 Li 3.2494 0.72140
2.1 11 Mo 2.9184 9.78710
2.1 11 Na 3.9624 0.73800
2.1 11 Ni 2.6105 5.07370
2.1 11 Pb 3.6541 34.18600
2.1 11 Pd 2.8810 6.08460
2.1 11 Pt 2.9034 9.14470
2.1 11 Sn 2.9927 4.84330
2.1 11 W 2.9344 12.04700
2.1 8 ar 3.8400 0.24640
3.0 10 az 0.0001 0.00000
2.1 8 br 4.3000 0.34890
2.0 1 c 4.0100 0.05400
2.0 1 c+ 3.3080 0.12000
2.0 1 c- 3.9080 0.12000
2.1 8 c= 3.9000 0.06400
2.0 1 c= 4.0100 0.06400
2.0 1 c=1 4.0100 0.06400
2.0 1 c=2 4.0100 0.06400
2.0 1 c_0 3.3080 0.12000
2.1 6 c_1 3.8100 0.12000
2.1 7 c_2 3.8100 0.12000
2.1 8 ca+ 3.9800 0.30150
2.1 8 cl 3.9200 0.22470
2.0 1 cp 4.0100 0.06400
2.0 1 cr 3.3080 0.12000
2.0 1 ct 4.0100 0.06400
2.0 5 cz 3.9000 0.06400
2.1 8 f 3.2000 0.05980
2.0 1 h 2.9950 0.02000
2.0 1 h* 1.0980 0.01300
2.0 1 h+ 1.0980 0.01300
3.0 10 hb 1.2149 5.23020
2.1 8 he 2.9000 0.02030
2.1 7 hn2 1.6500 0.01300
2.1 6 ho2 1.1100 0.01300
2.0 5 ho2 1.0100 0.15000
3.0 10 hoa 1.2879 3.68600
3.0 10 hos 2.3541 0.09880
2.2 9 hsi 2.9400 0.02300
2.0 3 i 4.8000 0.40000
2.1 8 kr 4.3000 0.40280
2.0 1 n 4.0700 0.10600
2.0 1 n+ 3.2620 0.06500
3.1 12 n= 3.8000 0.08000
2.0 1 n= 4.1210 0.06200
2.0 1 n=1 4.1210 0.06200
2.0 1 n=2 4.1210 0.06200
2.1 7 n_2 3.6000 0.10600
2.0 1 na 4.0700 0.06500
2.1 8 ne 3.1300 0.07090
2.0 1 nh 4.0700 0.13400
2.0 1 nn 4.0700 0.06500
2.0 1 np 3.5700 0.04100
2.0 1 nr 4.0700 0.10600
2.0 1 nt 3.5700 0.06500
2.1 8 nz 3.7500 0.06500
2.0 1 nz 3.5700 0.06500
2.0 1 o 3.5350 0.24000
2.0 1 o* 3.6080 0.27400
2.0 1 o- 3.5960 0.16700
2.1 8 o= 3.5350 0.06000
2.1 6 o_1 3.3000 0.26700
2.0 1 o_1 3.5350 0.26700
2.1 6 o_2 3.4200 0.24000
3.0 10 oah 3.7245 0.10260
3.0 10 oas 5.2591 0.01290
3.0 10 ob 5.2191 0.01350
2.0 5 oo 3.2000 0.25700
2.0 1 op 3.5350 0.10900
3.0 10 osh 3.4618 0.15910
1.0 4 osi 3.3500 0.24000
3.0 10 oss 3.4506 0.16220
2.0 5 oz 3.3200 0.24000
2.0 3 p 4.2950 0.21500
3.1 12 p= 4.3000 0.21500
2.0 1 s 4.0270 0.07100
2.1 8 s' 4.0270 0.25000
2.0 1 s' 4.0270 0.07100
2.2 9 si 4.4500 0.19000
2.0 3 si 4.4350 0.09500
1.0 4 sio 4.2840 0.07000
2.0 1 sp 4.0270 0.07100
3.0 10 sz 0.0001 0.00000
2.1 8 xe 4.5600 0.45500
#bond-bond pcff
> E = K(b,b') * (R - R0) * (R' - R0')
!Ver Ref I J K K(b,b')
!--- --- ----- ----- ----- --------
3.0 10 oah az oah 16.7944
3.0 10 oah az oas 25.1407
3.0 10 oah az ob 41.5999
3.0 10 oas az oas -108.1740
3.0 10 oas az ob 52.7878
1.0 1 c c c 0.0000
1.0 1 c c c- 16.4650
1.0 1 c c c= 7.7827
1.0 1 c c c=1 7.7827
1.0 1 c c c=2 7.7827
1.0 1 c c c_0 16.1683
2.1 8 c c c_1 5.4199
1.3 1 c c cp 0.0000
1.0 1 c c h 3.3872
1.0 1 c c n 3.5446
1.0 1 c c n+ 16.4280
1.1 1 c c n= 22.7100
1.1 1 c c n=1 22.7100
1.1 1 c c n=2 22.7100
2.1 7 c c n_2 11.1849
1.0 1 c c na 4.6217
1.0 1 c c nr 22.7100
1.0 1 c c o 11.4318
2.1 6 c c o_2 23.2647
1.0 4 c c oz 23.2647
1.0 1 c c s 10.9186
1.0 1 c- c h -1.1701
1.3 1 c- c n 0.0000
1.0 1 c= c c= 3.3730
1.0 1 c= c c=1 3.3730
1.0 1 c= c c=2 3.3730
1.0 1 c= c h 9.9922
1.0 1 c=1 c c=1 3.3730
1.0 1 c=1 c c=2 3.3730
1.0 1 c=1 c h 9.9922
1.0 1 c=2 c c=2 3.3730
1.0 1 c=2 c h 9.9922
1.0 1 c_0 c h 2.2522
1.0 1 c_0 c o 6.2211
2.1 8 c_1 c h 0.7115
1.0 1 c_1 c n -3.8353
1.3 1 c_1 c n+ 0.0000
1.0 1 cp c h 2.9168
1.0 1 h c h 5.3316
1.0 1 h c n 15.2994
1.0 1 h c n+ -1.4797
1.1 1 h c n= 5.6638
1.1 1 h c n=1 5.6638
1.1 1 h c n=2 5.6638
2.1 7 h c n_2 16.1478
1.0 1 h c na 12.4260
1.0 1 h c nr 5.6638
1.0 1 h c o 23.1979
2.1 6 h c o_2 5.6454
1.0 4 h c oz 5.6454
1.0 1 h c s 7.0463
2.2 9 h c si 1.6561
1.0 4 h c sio 6.3820
2.1 6 o_2 c o_2 8.2983
1.0 4 oz c oz 8.2983
1.0 1 s c s -22.3144
1.0 1 nr c+ nr 88.8170
1.0 1 c c- o- 57.8750
1.0 1 h c- o- 55.5960
1.0 1 o- c- o- 166.5900
1.0 1 c c= c 3.3730
1.0 1 c c= c= 17.7913
1.0 1 c c= c=1 17.7913
1.0 1 c c= c=2 17.7913
1.0 1 c c= h 3.4394
1.0 1 c= c= h 10.1047
1.0 1 c=1 c= h 10.1047
1.0 1 c=2 c= h 10.1047
1.0 1 h c= h 4.8506
2.1 8 o- c= o- 170.0000
2.1 8 s' c= s' 120.0000
1.0 1 c c=1 c 3.3730
1.0 1 c c=1 c= 17.7913
1.0 1 c c=1 c=1 17.7913
1.0 1 c c=1 c=2 17.7913
1.0 1 c c=1 h 3.4394
1.0 1 c= c=1 h 10.1047
1.0 1 c=1 c=1 h 10.1047
1.0 1 c=2 c=1 h 10.1047
1.0 1 h c=1 h 4.8506
1.0 1 c c=2 c 3.3730
1.0 1 c c=2 c= 17.7913
1.0 1 c c=2 c=1 17.7913
1.0 1 c c=2 c=2 17.7913
1.0 1 c c=2 h 3.4394
1.0 1 c= c=2 h 10.1047
1.0 1 c=1 c=2 h 10.1047
1.0 1 c=2 c=2 h 10.1047
1.0 1 h c=2 h 4.8506
1.0 1 c c_0 c -7.1992
1.0 1 c c_0 h -6.8198
1.0 1 c c_0 o_1 77.5201
1.0 1 h c_0 h -1.1646
1.0 1 h c_0 o_1 72.7273
1.0 1 o c_0 o_1 210.1813
2.1 8 c c_1 n_2 56.4788
2.1 8 c c_1 o_1 46.0685
2.1 8 c c_1 o_2 19.1069
2.1 8 cp c_1 n_2 69.9445
2.1 6 cp c_1 o_1 116.9445
2.1 6 cp c_1 o_2 69.9445
2.1 8 h c_1 n_2 2.8000
2.1 8 h c_1 o_1 42.1741
2.1 8 h c_1 o_2 33.1111
1.0 1 n c_1 n 25.9530
1.0 1 n c_1 o_1 138.4954
2.1 8 n_2 c_1 o_1 116.9445
2.1 8 n_2 c_1 o_2 84.5263
2.1 6 o_1 c_1 o_2 121.4880
2.1 7 n_2 c_2 n_2 84.5263
2.1 7 n_2 c_2 o_1 115.4645
2.1 7 n_2 c_2 o_2 84.5263
2.1 7 o_1 c_2 o_2 122.4966
2.1 7 o_2 c_2 o_2 83.7102
1.0 1 c cp cp 12.0676
1.3 1 c cp np 0.0000
2.1 6 c_1 cp cp 37.8749
1.0 1 cp cp cp 68.2856
1.0 1 cp cp h 1.0795
2.1 7 cp cp n_2 37.8749
1.0 1 cp cp nh 70.0451
1.0 1 cp cp nn 46.9513
1.0 1 cp cp np 104.8601
1.0 1 cp cp o 48.4754
2.1 6 cp cp o_2 30.3889
1.0 1 cp cp op 80.0290
1.0 4 cp cp oz 30.3889
2.2 9 cp cp si 21.3938
1.0 1 cp cp sp 72.5954
1.0 1 h cp nh 0.8510
1.0 1 h cp np 11.4027
2.1 6 h cp o_2 4.5800
1.0 1 h cp op 2.1806
1.0 4 h cp oz 4.5800
1.0 1 h cp sp -1.0209
1.0 1 nh cp nh 97.2420
1.0 1 nh cp np 124.5049
1.0 1 nn cp np 99.2160
1.0 1 np cp np 125.0057
1.0 1 np cp op 139.6091
1.0 1 np cp sp 123.7272
1.1 1 n= cr nr 116.9445
1.1 1 n=1 cr nr 116.9445
1.1 1 n=2 cr nr 116.9445
1.1 1 nr cr nr 25.9530
1.0 4 oo cz oz 122.4966
1.0 4 oz cz oz 83.7102
1.0 1 c n c -1.4980
1.0 1 c n c_1 12.1186
1.0 1 c n h* -3.4710
1.0 1 c_1 n c_1 25.9530
1.0 1 c_1 n h* -4.3126
1.0 1 h* n h* -0.5655
1.0 1 c n+ c 14.9590
1.0 1 c n+ h+ 8.6951
1.0 1 h+ n+ h+ 2.8266
1.1 1 c n= cr 48.6960
2.1 8 c n_2 c_1 27.8556
2.1 7 c n_2 c_2 27.8556
2.1 7 c n_2 hn2 5.2897
2.1 8 c_1 n_2 cp 41.4233
2.1 8 c_1 n_2 hn2 8.6253
2.1 7 c_2 n_2 cp 41.4233
2.1 7 c_2 n_2 hn2 8.6253
2.1 7 cp n_2 hn2 8.2930
2.1 7 hn2 n_2 hn2 10.2817
1.0 1 c na c -2.1113
1.0 1 c na h* -6.4168
1.0 1 h* na h* -1.8749
1.0 1 cp nh cp 97.2420
1.0 1 cp nh h* 0.5187
1.1 1 cp nh hi 0.5187
1.0 1 cp nh np 99.0082
1.0 1 h* nh np 2.0609
1.1 1 hi nh np 2.0609
1.0 1 cp nn h* 4.5393
1.0 1 h* nn h* -9.9447
1.0 1 cp np cp 125.0057
1.0 1 cp np nh 94.4808
1.0 1 cp np np 140.0177
1.0 1 c nr c+ 48.6960
1.0 1 c nr h* 12.5630
1.0 1 c+ nr h* 15.7970
1.1 1 cr nr h* 0.0000
1.0 1 h* nr h* 1.4574
1.0 1 c o c -7.1131
1.0 1 c o c_0 26.1360
1.0 1 c o h* -9.6879
1.0 1 c_0 o h* -6.2138
1.0 1 cp o h* 20.6577
1.2 1 h* o* h* -9.5000
2.1 6 c o_2 c_1 45.4503
2.1 7 c o_2 c_2 42.0941
2.1 6 c_1 o_2 cp 69.5999
2.1 6 c_1 o_2 ho2 9.5671
2.1 7 c_2 o_2 cp 69.5999
2.1 7 c_2 o_2 ho2 6.9326
3.0 10 az oah hoa 1.0500
3.0 10 az oas sz 33.7345
3.0 10 az ob hb 28.4668
3.0 10 az ob sz 79.6629
3.0 10 hb ob sz -21.7346
1.0 1 cp op cp 109.9080
3.0 10 hos osh sz 8.8125
1.0 4 h* osi sio 6.3820
1.0 4 sio osi sio 41.1143
3.0 10 sz oss sz 178.8840
1.0 4 c oz cz 42.0941
1.0 4 cp oz cz 69.5999
1.0 4 cz oz h 9.8230
1.0 4 cz oz ho2 6.9326
3.1 12 h p= h 20.0000
1.0 1 c s c -22.3144
1.0 1 c s h -0.5700
1.0 1 c s s -3.6612
1.0 1 h s h -0.9847
1.0 1 h s s -0.0556
2.1 8 o- s' o- 40.0000
2.2 9 c si c 3.7419
2.2 9 c si h 3.9264
2.2 9 c si si 2.3030
2.2 9 cp si h 3.9340
2.2 9 h si h 4.6408
2.2 9 h si si 3.5172
2.2 9 si si si 6.0704
1.0 4 c sio c 5.4896
1.0 4 c sio h 4.6016
1.0 4 c sio osi 5.4896
1.0 4 h sio h 2.9645
1.0 4 h sio osi 11.6183
1.0 4 osi sio osi 41.1143
1.0 1 cp sp cp 4.0747
3.0 10 oas sz osh 109.4200
3.0 10 oas sz oss 41.0346
3.0 10 ob sz osh 0.9313
3.0 10 ob sz oss 61.5679
3.0 10 osh sz osh 72.1792
3.0 10 osh sz oss 25.1384
3.0 10 oss sz oss 178.8840
#bond-bond_1_3 pcff
> E = K(b,b') * (R - R0) * (R' - R0')
!Ver Ref I J K L K(b,b')
!--- --- ----- ----- ----- ----- --------
1.0 1 h c cp cp -3.4826
1.0 1 c cp cp cp 2.5085
1.0 1 c cp cp h 0.8743
2.1 8 cp cp cp cp 53.0000
1.0 1 cp cp cp cp -73.6169
1.0 1 cp cp cp h -6.2741
1.0 1 cp cp cp nh -40.3954
1.0 1 cp cp cp nn -9.7999
1.0 1 cp cp cp np -114.6133
1.0 1 cp cp cp o -2.2436
1.0 1 cp cp cp op -73.8410
1.0 1 cp cp cp sp -54.3603
1.0 1 h cp cp h -1.7077
1.0 1 h cp cp nh -6.2449
1.0 1 h cp cp nn -1.0746
1.0 1 h cp cp np 0.7474
1.0 1 h cp cp o 2.0517
1.0 1 h cp cp op -1.7133
1.0 1 h cp cp sp 0.5491
1.0 1 nh cp cp nh -71.6221
1.0 1 nh cp cp np -54.0505
1.0 1 np cp cp np -133.9418
1.0 1 np cp cp op -114.6594
1.0 1 np cp cp sp -87.1462
1.0 1 cp cp nh cp -40.3954
1.0 1 cp cp nh h* -23.4360
1.1 1 cp cp nh hi -23.4360
1.0 1 cp cp nh np -66.7435
1.0 1 h cp nh cp -6.2449
1.0 1 h cp nh h* -1.9118
1.1 1 h cp nh hi -1.9118
1.0 1 h cp nh np -1.3024
1.0 1 nh cp nh cp -71.6221
1.0 1 nh cp nh h* -16.8062
1.1 1 nh cp nh hi -16.8062
1.0 1 np cp nh cp -54.0505
1.0 1 np cp nh h* -33.0647
1.1 1 np cp nh hi -33.0647
1.0 1 cp cp nn h* 4.2366
1.0 1 np cp nn h* -5.1852
1.0 1 cp cp np cp -114.6133
1.0 1 cp cp np nh -66.7435
1.0 1 cp cp np np -149.4151
1.0 1 h cp np cp 0.7474
1.0 1 h cp np nh -1.3024
1.0 1 h cp np np -3.4334
1.0 1 nh cp np cp -54.0505
1.0 1 nn cp np cp 6.4383
1.0 1 np cp np cp -133.9418
1.0 1 op cp np cp -114.6594
1.0 1 op cp np np -101.5242
1.0 1 sp cp np cp -87.1462
1.0 1 sp cp np np -89.5542
1.0 1 cp cp o h* 1.1590
1.0 1 cp cp op cp -73.8410
1.0 1 h cp op cp -1.7133
1.0 1 np cp op cp -114.6594
1.0 1 cp cp sp cp -54.3603
1.0 1 h cp sp cp 0.5491
1.0 1 np cp sp cp -87.1462
1.0 1 cp nh np cp -54.0505
1.0 1 h* nh np cp -33.0647
1.1 1 hi nh np cp -33.0647
1.0 1 cp np np cp -133.9418
#bond-angle pcff
> E = K * (R - R0) * (Theta - Theta0)
!Ver Ref I J K K(b,theta) K(b',theta)
!--- --- ----- ----- ----- ---------- -----------
3.0 10 oah az oah 21.5223
3.0 10 oah az oas 5.5077 45.3577
3.0 10 oah az ob 28.6676 39.7369
3.0 10 oas az oas 72.8961
3.0 10 oas az ob 56.3309 50.5314
1.0 1 c c c 8.0160
1.0 1 c c c* 17.6996 13.7504
1.0 1 c c c- 23.0840 19.1590
1.0 1 c c c= 15.9818 18.9779
1.0 1 c c c=1 15.9818 18.9779
1.0 1 c c c=2 15.9818 18.9779
2.1 8 c c c_1 18.1678 15.8758
1.3 1 c c cp 0.0000 0.0000
1.0 1 c c h 20.7540 11.4210
1.0 1 c c n -5.4790 4.6031
1.0 1 c c n+ 14.0620 49.7730
1.1 1 c c n= 19.2440 59.4220
1.1 1 c c n=1 19.2440 59.4220
1.1 1 c c n=2 19.2440 59.4220
2.1 7 c c n_2 18.3324 46.2073
1.0 1 c c na 6.0876 16.5702
1.0 1 c c nr 19.2440 59.4220
1.0 1 c c o 2.6868 20.4033
2.1 6 c c o_2 23.3920 47.9487
2.0 5 c c oz 23.3920 47.9487
1.0 1 c c s -3.5621 22.3865
1.0 1 c* c h 15.5988 14.6287
1.0 1 c- c h 11.8650 14.9650
1.3 1 c- c n 0.0000 0.0000
1.0 1 c= c c= 8.2266
1.0 1 c= c c=1 8.2266 8.2266
1.0 1 c= c c=2 8.2266 8.2266
1.0 1 c= c h 20.8767 14.2741
1.0 1 c=1 c c=1 8.2266
1.0 1 c=1 c c=2 8.2266 8.2266
1.0 1 c=1 c h 20.8767 14.2741
1.0 1 c=2 c c=2 8.2266
1.0 1 c=2 c h 20.8767 14.2741
1.0 1 c_0 c o -12.1485 6.5577
2.1 8 c_1 c h 12.4632 9.1765
1.0 1 c_1 c n -5.1640 17.3942
1.3 1 c_1 c n+ 0.0000 0.0000
1.0 1 cp c h 26.4608 11.7717
1.0 1 h c h 18.1030
1.0 1 h c n 10.6917 34.8907
1.0 1 h c n+ 15.8820 50.0180
1.1 1 h c n= 6.4066 46.3730
1.1 1 h c n=1 6.4066 46.3730
1.1 1 h c n=2 6.4066 46.3730
2.1 7 h c n_2 12.6574 48.1889
1.0 1 h c na 13.4582 42.4332
1.0 1 h c nr 6.4066 46.3730
1.0 1 h c o 4.6189 55.3270
2.1 6 h c o_2 8.6864 57.4975
2.0 5 h c oz 8.6864 57.4975
1.0 1 h c s 9.3225 44.9874
2.2 9 h c si 16.6908 18.2764
1.0 4 h c sio 14.7189 12.8694
1.0 1 s c s -20.1517
1.0 1 nr c+ nr 60.9880
1.0 1 c c- o- 51.5840 62.0560
1.0 1 h c- o- 36.5860 60.2920
1.0 1 o- c- o- 73.3500
1.0 1 c c= c 4.9578
1.0 1 c c= c= 31.5885 24.2252
1.0 1 c c= c=1 31.5885 24.2252
1.0 1 c c= c=2 31.5885 24.2252
1.0 1 c c= h 17.6452 15.3492
1.0 1 c= c= h 23.3588 19.0592
1.0 1 c=1 c= h 23.3588 19.0592
1.0 1 c=2 c= h 23.3588 19.0592
1.0 1 h c= h 17.9795
1.0 1 c c=1 c 4.9578
1.0 1 c c=1 c= 31.5885 24.2252
1.0 1 c c=1 c=1 31.5885 24.2252
1.0 1 c c=1 c=2 31.5885 24.2252
1.0 1 c c=1 h 17.6452 15.3492
1.0 1 c= c=1 h 23.3588 19.0592
1.0 1 c=1 c=1 h 23.3588 19.0592
1.0 1 c=2 c=1 h 23.3588 19.0592
1.0 1 h c=1 h 17.9795
1.0 1 c c=2 c 4.9578
1.0 1 c c=2 c= 31.5885 24.2252
1.0 1 c c=2 c=1 31.5885 24.2252
1.0 1 c c=2 c=2 31.5885 24.2252
1.0 1 c c=2 h 17.6452 15.3492
1.0 1 c= c=2 h 23.3588 19.0592
1.0 1 c=1 c=2 h 23.3588 19.0592
1.0 1 c=2 c=2 h 23.3588 19.0592
1.0 1 h c=2 h 17.9795
1.0 1 c c_0 c 13.7595
1.0 1 c c_0 h 10.1404 4.8798
1.0 1 c c_0 o_1 31.8455 46.6613
1.0 1 h c_0 h 9.2776
1.0 1 h c_0 o_1 12.4733 63.9355
1.0 1 o c_0 o_1 57.0987 79.4497
2.1 8 c c_1 n_2 25.3712 6.0803
2.1 8 c c_1 o_1 34.9982 37.1298
2.1 8 c c_1 o_2 1.3435 4.6978
2.1 8 cp c_1 n_2 72.8758 76.1093
2.1 6 cp c_1 o_1 72.8758 76.1093
2.1 6 cp c_1 o_2 72.8758 76.1093
2.1 8 h c_1 n_2 22.3253 31.3099
2.1 8 h c_1 o_1 15.2461 49.0551
2.1 8 h c_1 o_2 7.7210 19.8871
1.0 1 n c_1 n 68.0739
1.0 1 n c_1 o_1 62.7124 52.4045
2.1 8 n_2 c_1 o_1 32.8758 46.1093
2.1 6 o_1 c_1 o_2 76.2614 71.8761
2.1 7 n_2 c_2 n_2 49.0875
2.1 7 n_2 c_2 o_1 32.8758 46.1093
2.1 7 n_2 c_2 o_2 32.7624 39.0875
2.1 7 o_1 c_2 o_2 43.6008 31.8533
2.1 7 o_2 c_2 o_2 52.6457
1.0 1 c cp cp 47.0579 31.0771
1.3 1 c cp np 0.0000 0.0000
2.1 6 c_1 cp cp 23.6977 45.8865
1.0 1 cp cp cp 28.8708
1.0 1 cp cp h 20.0033 24.2183
2.1 7 cp cp n_2 35.8865 53.6977
1.0 1 cp cp nh 64.0522 87.1000
1.0 1 cp cp nn 39.4040 73.6548
1.0 1 cp cp np 42.9246 93.4857
1.0 1 cp cp o 58.4790 107.6806
2.1 6 cp cp o_2 49.6672 83.6766
1.0 1 cp cp op 97.6770 187.8282
2.0 5 cp cp oz 49.6672 83.6766
2.2 9 cp cp si 14.5831 23.7679
1.0 1 cp cp sp 98.2635 135.6617
1.0 1 h cp nh 20.9885 28.2335
1.0 1 h cp np 19.5506 39.7430
1.0 1 h cp op 18.9548 46.0338
1.0 1 h cp sp 19.9829 21.5045
1.0 1 nh cp nh 143.5717
1.0 1 nh cp np 105.2357 135.8199
1.0 1 nn cp np 78.2291 53.0190
1.0 1 np cp np 88.0095
1.0 1 np cp op 157.6130 201.2784
1.0 1 np cp sp 158.8190 146.3903
1.1 1 n= cr nr 76.1093 72.8758
1.1 1 n=1 cr nr 76.1093 72.8758
1.1 1 n=2 cr nr 76.1093 72.8758
1.1 1 nr cr nr 68.0739
2.0 5 oo cz oz 73.6008 81.8533
2.0 5 oz cz oz 102.6457
1.0 1 c n c -2.0497
1.0 1 c n c_1 3.7812 14.8633
1.0 1 c n h* 11.8828 5.9339
1.0 1 c_1 n c_1 20.0533
1.0 1 c_1 n h* 29.5743 10.8422
1.0 1 h* n h* 19.8125
1.0 1 c n+ c 23.0930
1.0 1 c n+ h+ 27.8810 6.2182
1.0 1 h+ n+ h+ 10.1080
1.1 1 c n= cr 5.7957 39.5260
1.1 1 c n=1 cr 5.7957 39.5260
1.1 1 c n=2 cr 5.7957 39.5260
2.1 7 c n_2 c_2 24.7740 40.3584
2.1 7 c n_2 hn2 13.8967 10.9972
2.1 7 c_2 n_2 cp 34.7791 24.3705
2.1 7 c_2 n_2 hn2 34.8312 15.0778
2.1 7 cp n_2 hn2 10.4568 12.8217
2.1 7 hn2 n_2 hn2 11.5780
1.0 1 c na c -7.2229
1.0 1 c na h* 31.8096 20.5799
1.0 1 h* na h* 28.0322
1.0 1 cp nh cp 113.4930
1.0 1 cp nh h* 7.7413 4.8660
1.1 1 cp nh hi 7.7413 4.8660
1.0 1 cp nh np 128.9399 188.5399
1.0 1 h* nh np -0.5376 13.6130
1.1 1 hi nh np -0.5376 13.6130
1.0 1 cp nn h* 38.5704 16.5524
1.0 1 h* nn h* 17.1597
1.0 1 cp np cp 111.2194
1.0 1 cp np nh 139.9650 204.4943
1.0 1 cp np np 125.6977 126.6400
1.0 1 c nr c+ 5.7957 39.5260
1.0 1 c nr h* 18.4860 7.8369
1.0 1 c+ nr h* 27.0330 7.9962
1.1 1 cr nr h* 24.8312 15.0778
1.0 1 h* nr h* 8.4895
1.0 1 c o c -2.8112
1.0 1 c o c_0 -16.6748 21.5366
1.0 1 c o h* 28.5800 18.9277
1.0 1 c_0 o h* 29.8208 22.5219
1.0 1 cp o h* 53.8614 23.9224
1.2 1 h* o* h* 22.3500
2.1 6 c o_2 c_1 41.9116 46.4608
2.1 7 c o_2 c_2 32.4816 53.5920
2.1 6 c_1 o_2 cp 64.3958 39.1599
2.1 6 c_1 o_2 ho2 37.9163 21.4364
2.1 7 c_2 o_2 cp 54.3958 39.1599
2.1 7 c_2 o_2 ho2 41.3971 19.6376
3.0 10 az oah hoa 32.5081 25.4496
3.0 10 az oas sz 32.5736 13.0576
3.0 10 az ob hb 8.0309 33.6313
3.0 10 az ob sz -3.0633 51.7087
3.0 10 hb ob sz 32.3573 0.0209
1.0 1 cp op cp 222.4125
3.0 10 hos osh sz 25.8526 52.9983
1.0 4 h* osi sio 18.0902 31.0726
1.0 4 sio osi sio 28.6686
3.0 10 sz oss sz 13.4905
2.0 5 c oz cz 32.4816 53.5920
2.0 5 cp oz cz 39.1599 64.3958
2.0 5 cz oz ho2 41.3971 19.6376
1.0 1 c s c -13.0015
1.0 1 c s h 10.7325 5.1221
1.0 1 c s s -5.3481 13.1766
1.0 1 h s h 7.8128
1.0 1 h s s -4.4794 15.8741
2.2 9 c si c 18.5805
2.2 9 c si h 13.3961 7.4104
2.2 9 c si si 16.9455 11.4377
2.2 9 cp si h 22.5947 8.7811
2.2 9 h si h 9.3467
2.2 9 h si si 5.6630 2.0706
2.2 9 si si si 8.9899
1.0 4 c sio c 4.0414
1.0 4 c sio h 3.3072 7.8353
1.0 4 c sio osi 6.4278 20.5669
1.0 4 h sio h 10.8897
1.0 4 h sio osi 6.4278 20.5669
1.0 4 osi sio osi 23.4380
1.0 4 cp sp cp 187.8084
3.0 10 oas sz osh 31.2369 70.2687
3.0 10 oas sz oss -17.4173 37.4645
3.0 10 ob sz osh 51.9467 96.7731
3.0 10 ob sz oss 15.9469 63.9598
3.0 10 osh sz osh 69.9792
3.0 10 osh sz oss 109.4210 62.4913
3.0 10 oss sz oss 87.3528
#angle-angle pcff
> E = K * (Theta - Theta0) * (Theta' - Theta0')
!Ver Ref I J K L K(theta,theta')
!--- --- ----- ----- ----- ----- ---------------
3.0 10 oah az oah oah 11.3873
3.0 10 oah az oah oas 18.4525
3.0 10 oah az oah ob 9.6474
3.0 10 oas az oah oas 28.5996
3.0 10 oas az oah ob -2.8371
3.0 10 oah az oas oah -1.0313
3.0 10 oah az oas oas 49.3484
3.0 10 oah az oas ob -5.0040
3.0 10 oas az oas ob -7.2623
3.0 10 oah az ob oah 72.3254
3.0 10 oah az ob oas 20.5322
3.0 10 oas az ob oas -3.9236
1.0 1 c c c c -0.1729
1.0 1 c c c c- -7.2391
1.0 1 c c c c_0 -0.4167
1.0 1 c c c h -1.3199
1.0 1 c c c n 0.1524
1.0 1 c c c n+ -6.4251
1.0 1 c c c na 2.1001
1.0 1 c c c o -0.8330
1.0 1 c c c s -0.2564
1.0 1 c- c c h -1.0033
1.3 1 c- c c n -0.8489
1.0 1 c= c c h -1.4639
1.0 1 c_0 c c h -4.5020
1.0 1 c_1 c c h -1.8202
1.0 1 c_1 c c n -0.8489
1.3 1 c_1 c c n+ -0.8489
1.3 1 cp c c h -1.8202
1.0 1 h c c h -0.4825
1.0 1 h c c n -3.3697
1.0 1 h c c n+ 6.0274
1.1 1 h c c n= 1.0909
1.0 1 h c c na 0.5381
1.0 1 h c c nr 1.0909
1.0 1 h c c o 2.5926
1.0 1 h c c s -3.0031
1.0 1 c c c- c -13.2630
1.0 1 c c c- h -0.0414
1.3 1 c c c- n 5.6826
1.0 1 h c c- h -1.8086
1.3 1 h c c- n 0.0575
1.0 1 c c c= h 0.9747
1.0 1 c= c c= h -6.5349
1.0 1 h c c= h -8.2464
1.0 1 c c c_0 c -2.2400
1.0 1 c c c_0 h 0.8378
1.0 1 h c c_0 h -0.3879
1.0 1 h c c_0 o 4.7955
1.0 1 c c c_1 h 2.0403
1.0 1 c c c_1 n 5.6826
1.3 1 c c c_1 n+ 5.6826
1.0 1 h c c_1 h -3.4976
1.0 1 h c c_1 n 0.0575
1.3 1 h c c_1 n+ 0.0575
1.3 1 c c cp h 2.0403
1.0 1 h c cp h 3.0118
1.0 1 c c h c 0.1184
1.0 1 c c h c- 2.4594
1.0 1 c c h c= 4.1941
1.0 1 c c h c_0 1.0992
1.0 1 c c h c_1 1.0827
1.3 1 c c h cp 1.0827
1.0 1 c c h h 0.2738
1.0 1 c c h n -0.8896
1.0 1 c c h n+ 4.2440
1.1 1 c c h n= 2.7533
1.0 1 c c h na 2.4286
1.0 1 c c h nr 2.7533
1.0 1 c c h o 3.9177
1.0 1 c c h s 2.7985
1.0 1 c- c h h 2.7254
1.3 1 c- c h n -1.6511
1.0 1 c= c h c= 0.4530
1.0 1 c= c h h -0.1141
1.0 1 c_0 c h h -1.7653
1.0 1 c_0 c h o -0.4690
1.0 1 c_1 c h h -3.3867
1.0 1 c_1 c h n -1.6511
1.3 1 c_1 c h n+ -1.6511
1.0 1 cp c h h 2.3794
1.0 1 h c h h -0.3157
1.0 1 h c h n 4.2659
1.0 1 h c h n+ 3.5475
1.1 1 h c h n= 1.7680
1.0 1 h c h na 2.4321
1.0 1 h c h nr 1.7680
1.0 1 h c h o 2.4259
1.0 1 h c h s 0.5086
2.2 9 h c h si 0.0000
1.0 1 s c h s 0.4976
1.0 1 c c n c -0.5000
1.3 1 c c n c- 3.9738
1.0 1 c c n c_1 3.9738
1.0 1 c c n h -0.6931
1.3 1 c- c n h 3.0270
1.0 1 c_1 c n h 3.0270
1.0 1 h c n h 2.5621
1.0 1 c c n+ c -4.2781
1.3 1 c c n+ c_1 3.9738
1.0 1 c c n+ h 7.0292
1.3 1 c_1 c n+ h 3.0270
1.0 1 h c n+ h 7.3365
1.1 1 c c n= h -1.3055
1.1 1 h c n= h -2.9474
1.0 1 c c na c 5.9412
1.0 1 c c na h -2.5301
1.0 1 h c na h -3.5496
1.0 1 c c nr h -1.3055
1.0 1 h c nr h -2.9474
1.0 1 c c o c -3.5744
1.0 1 c c o h 0.1689
1.0 1 c_0 c o h -2.9540
1.0 1 h c o h 2.1283
1.0 1 c c s c -0.8766
1.0 1 c c s h -0.0668
1.0 1 h c s h -0.0640
1.0 1 h c s s -1.3396
2.2 9 h c si h 2.2050
1.0 1 nr c+ nr nr 0.0000
1.0 1 o- c- c o- 0.0000
1.0 1 o- c- h o- 0.0000
1.0 1 c c- o- o- 0.0000
1.0 1 h c- o- o- 0.0000
1.0 1 c c= c c= 0.0000
1.0 1 c= c= c h 0.0000
1.0 1 c c= c= c 0.0000
1.0 1 c c= c= h 0.0000
1.0 1 h c= c= h 0.0000
1.0 1 c c= h c= 0.0000
1.0 1 c= c= h h 0.0000
1.0 1 c c_0 c o_1 0.0000
1.0 1 h c_0 c o_1 0.0000
1.0 1 o c_0 c o_1 0.0000
1.0 1 c c_0 h o_1 0.0000
1.0 1 h c_0 h o_1 0.0000
1.0 1 o c_0 h o_1 0.0000
1.0 1 c c_0 o o_1 0.0000
1.0 1 h c_0 o o_1 0.0000
1.0 1 c c_0 o_1 c 0.0000
1.0 1 c c_0 o_1 h 0.0000
1.0 1 c c_0 o_1 o 0.0000
1.0 1 h c_0 o_1 h 0.0000
1.0 1 h c_0 o_1 o 0.0000
1.0 1 n c_1 c o_1 0.0000
1.0 1 n c_1 h o_1 0.0000
1.0 1 c c_1 n o_1 0.0000
1.0 1 h c_1 n o_1 0.0000
1.0 1 n c_1 n o_1 0.0000
1.0 1 c c_1 o_1 n 0.0000
1.0 1 h c_1 o_1 n 0.0000
1.0 1 n c_1 o_1 n 0.0000
1.0 1 cp cp c cp 0.0000
1.3 1 cp cp c np 0.0000
2.1 6 cp cp c_1 cp 5.9863
1.0 1 c cp cp cp 0.0000
1.3 1 c cp cp np 0.0000
1.0 1 cp cp cp cp 0.0000
1.0 1 cp cp cp h 0.0000
1.0 1 cp cp cp nh 0.0000
1.0 1 cp cp cp nn 0.0000
1.0 1 cp cp cp o 0.0000
2.2 9 cp cp cp si 0.0000
1.0 1 h cp cp nh 0.0000
1.0 1 h cp cp np 0.0000
1.0 1 h cp cp op 0.0000
1.0 1 h cp cp sp 0.0000
1.0 1 cp cp h cp 0.0000
1.0 1 cp cp h nh 0.0000
1.0 1 cp cp h np 0.0000
1.0 1 cp cp h op 0.0000
1.0 1 cp cp h sp 0.0000
1.0 1 nh cp h nh 0.0000
1.0 1 nh cp h np 0.0000
1.0 1 np cp h np 0.0000
1.0 1 np cp h op 0.0000
1.0 1 np cp h sp 0.0000
1.0 1 cp cp nh cp 0.0000
1.0 1 cp cp nh h 0.0000
1.0 1 h cp nh nh 0.0000
1.0 1 h cp nh np 0.0000
1.0 1 cp cp nn cp 0.0000
1.0 1 np cp nn np 0.0000
1.3 1 c cp np cp 0.0000
1.0 1 cp cp np h 0.0000
1.0 1 h cp np nh 0.0000
1.0 1 h cp np np 0.0000
1.0 1 h cp np op 0.0000
1.0 1 h cp np sp 0.0000
1.0 1 nn cp np np 0.0000
1.0 1 cp cp o cp 0.0000
1.0 1 cp cp op h 0.0000
1.0 1 h cp op np 0.0000
2.2 9 cp cp si cp 0.0000
1.0 1 cp cp sp h 0.0000
1.0 1 h cp sp np 0.0000
1.1 1 nr cr n= nr 0.0000
1.1 1 n= cr nr nr 0.0000
1.0 1 c n c c_1 -5.1828
1.0 1 c_1 n c h* -3.4515
1.0 1 c n c_1 c 3.7692
1.0 1 c n c_1 h* -1.4745
1.0 1 c_1 n c_1 h* 0.1551
1.0 1 h* n c_1 h* -5.8763
1.0 1 c n h* c_1 -4.1671
1.0 1 c_1 n h* c_1 -1.1643
1.0 1 c_1 n h* h* -2.9106
1.0 1 c n+ c c -1.5155
1.0 1 c n+ c h+ -1.9692
1.0 1 h+ n+ c h+ -3.6257
1.0 1 c n+ h+ c -3.8350
1.0 1 c n+ h+ h+ -2.0310
1.0 1 h+ n+ h+ h+ -1.9852
1.0 1 c na c c 0.4261
1.0 1 c na c h* -10.1289
1.0 1 h* na c h* -9.9147
1.0 1 c na h* c -1.6152
1.0 1 c na h* h* -6.1569
1.0 1 cp nh cp h* 0.0000
1.0 1 h* nh cp np 0.0000
1.0 1 cp nh h* cp 0.0000
1.0 1 cp nh h* np 0.0000
1.0 1 cp nh np h* 0.0000
1.0 1 h* nn cp h* -10.3104
1.0 1 cp nn h* h* -7.6640
1.0 1 c+ nr c h* 0.0000
1.0 1 c nr c+ h* 0.0000
1.0 1 h* nr c+ h* 0.0000
1.1 1 h* nr cr h* 0.0000
1.0 1 c nr h* c+ 0.0000
1.0 1 c+ nr h* h* 0.0000
1.1 1 cr nr h* h* 0.0000
3.0 10 hb ob az sz 58.8895
3.0 10 az ob hb sz 44.4559
3.0 10 az ob sz hb 36.0652
2.2 9 c si c h 3.3827
2.2 9 c si c si 1.3465
2.2 9 h si c h 4.6809
2.2 9 h si c si 0.0000
2.2 9 si si c si -5.6849
2.2 9 h si cp h 0.0000
2.2 9 c si h c 2.7963
2.2 9 c si h h 4.4559
2.2 9 c si h si 3.4758
2.2 9 cp si h h 0.0000
2.2 9 h si h h 2.0665
2.2 9 h si h si 0.0000
2.2 9 si si h si 3.4924
2.2 9 c si si c 2.0805
2.2 9 c si si h -2.9623
2.2 9 c si si si 4.5272
2.2 9 h si si h 1.6082
2.2 9 h si si si 4.1996
3.0 10 osh sz oas osh 22.4453
3.0 10 osh sz oas oss 27.1319
3.0 10 osh sz ob osh 47.3546
3.0 10 osh sz ob oss -10.2665
3.0 10 oas sz osh osh -3.9259
3.0 10 oas sz osh oss -23.2739
3.0 10 ob sz osh osh 11.8717
3.0 10 ob sz osh oss 10.9949
3.0 10 osh sz osh osh 33.2746
3.0 10 osh sz osh oss 58.9474
3.0 10 oss sz osh oss 107.4240
3.0 10 oas sz oss osh 108.6520
3.0 10 ob sz oss osh 18.0153
3.0 10 osh sz oss osh 72.4464
3.0 10 osh sz oss oss 116.6570
3.0 10 oss sz oss oss 9.0179
#end_bond-torsion_3 pcff
> E = (R - R0) * SUM { V(n) * cos[n*phi] }
! LEFT RIGHT
! ----------------------------- -----------------------------
!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
!--- --- ----- ----- ----- ----- ------- ------- ------- ------- ------- -------
1.0 1 c c c c -0.0732 0.0000 0.0000
1.0 1 c c c c- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c c c= -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506
1.0 1 c c c c=1 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506
1.0 1 c c c c=2 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506
1.0 1 c c c c_0 -1.9497 -1.4949 0.1225 -1.5243 -1.0182 -0.2416
1.0 1 c c c c_1 0.0062 -0.0002 0.0036 0.0055 0.0060 -0.0009
1.0 1 c c c h 0.2486 0.2422 -0.0925 0.0814 0.0591 0.2219
1.0 1 c c c n 0.0742 0.0105 0.0518 -0.0797 -0.0406 0.0255
1.0 1 c c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 c c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 c c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 c c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c c na 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906
1.0 1 c c c o -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138
1.0 1 c c c s -0.1586 -0.7244 -0.2608 -0.7991 -0.9590 0.5855
1.3 1 c- c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c- c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c- c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c- c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c= c c c= 1.0166 0.0000 0.0446
1.0 1 c= c c c=1 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446
1.0 1 c= c c c=2 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446
1.0 1 c= c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871
1.0 1 c=1 c c c=1 1.0166 0.0000 0.0446
1.0 1 c=1 c c c=2 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446
1.0 1 c=1 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871
1.0 1 c=2 c c c=2 1.0166 0.0000 0.0446
1.0 1 c=2 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871
1.0 1 c_0 c c c_0 0.8618 0.7987 0.3127
1.3 1 c_0 c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_0 c c h 0.2217 0.4780 -0.0817 0.0870 0.5143 -0.2448
1.3 1 c_0 c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_0 c c o -2.5523 -5.9240 -2.4224 -4.8427 -2.4399 -3.2517
1.0 1 c_1 c c c_1 0.0054 -0.0005 -0.0045
1.3 1 c_1 c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_1 c c h -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755
1.0 1 c_1 c c n -0.1317 -0.1114 -0.1157 -0.1685 -0.1479 -0.1479
1.3 1 c_1 c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c_1 c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 cp c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 cp c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c c h 0.2130 0.3120 0.0777
1.0 1 h c c n -0.0601 -0.3763 -0.1876 0.3022 0.2513 0.4641
1.0 1 h c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 h c c n= 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 h c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 h c c n=2 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c c na 0.1960 0.7056 0.1120 0.1022 0.2090 0.6433
1.0 1 h c c nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c c o 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584
1.0 1 h c c s -0.1526 -0.3710 0.1048 1.0661 0.3298 0.4250
1.3 1 n c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 n c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 na c c na 0.0286 0.0566 -0.0493
1.0 1 o c c o 1.0165 0.7553 -0.4609
1.0 1 s c c s -0.3252 0.5008 0.5191
1.0 1 c c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 n c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c c= c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720
1.0 1 c c c= c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
1.0 1 c c c= c=1 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
1.0 1 c c c= c=2 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
1.0 1 c c c= h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582
1.0 1 c= c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 c=1 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 c=2 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 h c c= c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440
1.0 1 h c c= c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
1.0 1 h c c= c=1 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
1.0 1 h c c= c=2 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
1.0 1 h c c= h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424
1.0 1 c c c=1 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720
1.0 1 c c c=1 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
1.0 1 c c c=1 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582
1.0 1 c= c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 c=1 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 c=2 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 h c c=1 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440
1.0 1 h c c=1 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
1.0 1 h c c=1 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424
1.0 1 c c c=2 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720
1.0 1 c c c=2 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
1.0 1 c c c=2 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582
1.0 1 c= c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c= c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 c=1 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=1 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 c=2 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
1.0 1 c=2 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
1.0 1 h c c=2 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440
1.0 1 h c c=2 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
1.0 1 h c c=2 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424
1.0 1 c c c_0 c -0.3054 0.5117 0.1196 0.0055 -0.2149 0.1461
1.0 1 c c c_0 h 0.9339 1.2459 0.1801 -0.3141 -0.5118 0.3186
1.0 1 c c c_0 o 0.8660 0.2340 0.2903 2.4127 -1.0894 0.1203
1.0 1 c c c_0 o_1 1.5188 0.8667 0.2685 0.4883 -0.3582 0.3711
1.0 1 h c c_0 c 1.2635 0.7301 0.4455 0.1069 -0.4290 -0.0369
1.0 1 h c c_0 h 0.7414 0.6431 0.3941 0.2593 -0.0896 0.1890
1.0 1 h c c_0 o 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099
1.0 1 h c c_0 o_1 2.9036 0.5307 0.1439 0.0536 -0.2775 0.1463
1.0 1 o c c_0 h 0.1839 0.3790 -0.4879 0.6210 -1.1876 -0.3059
1.0 1 o c c_0 o_1 0.8761 0.3895 -0.5940 3.0121 -2.8208 1.7493
1.0 1 c c c_1 n -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767
1.0 1 c c c_1 o_1 0.2654 0.0503 0.1046 -0.2810 0.0816 -0.1522
1.0 1 h c c_1 n -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834
1.0 1 h c c_1 o_1 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853
1.0 1 n c c_1 n -0.1738 0.0719 -0.5968 -0.0127 0.0194 -0.9570
1.0 1 n c c_1 o_1 -0.0762 0.2614 0.1618 1.0046 -0.3307 0.6519
1.3 1 n+ c c_1 n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 n+ c c_1 o_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c c cp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c cp cp 1.3997 0.7756 0.0000 -0.5835 1.1220 0.3978
1.3 1 h c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c n c -0.1252 -0.1130 -0.0771 -0.0819 -0.0073 -0.0932
1.0 1 c c n c_1 -0.2033 0.0035 0.0560 -0.1245 -0.9369 0.7781
1.0 1 c c n h* 0.1320 0.0015 0.1324 -0.0992 -0.0727 -0.4139
1.3 1 c- c n c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c- c n h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_1 c n c 0.0667 -0.0791 -0.0926 0.0182 -0.0906 -0.0804
1.0 1 c_1 c n c_1 -0.1788 0.2144 -0.2799 -0.4449 0.4259 -0.4353
1.0 1 c_1 c n h* 0.1092 0.3359 0.0922 0.9007 0.2966 0.0585
1.0 1 h c n c -1.3479 0.7998 0.6752 0.1251 0.3245 -0.0745
1.0 1 h c n c_1 -0.3667 0.8197 0.1335 0.2292 1.1732 -0.0580
1.0 1 h c n h* -0.8983 0.2826 0.0881 -0.4894 0.1644 0.3105
1.0 1 c c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c_0 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c_1 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c n+ c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 c c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 h c n= cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 c c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 h c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 c c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 h c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c na c 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079
1.0 1 c c na h* -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112
1.0 1 h c na c -0.5892 0.7140 0.3505 0.0628 0.0873 -0.0882
1.0 1 h c na h* -1.1685 0.9266 -0.0993 0.0850 0.3061 0.2104
1.0 1 c c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c nr c+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c o c -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576
1.0 1 c c o c_0 -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728
1.0 1 c c o h* -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025
1.0 1 c_0 c o c_0 -0.2051 -0.3586 0.5647 0.0112 1.3736 0.6835
1.0 1 h c o c -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408
1.0 1 h c o c_0 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473
1.0 1 h c o h* -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000
1.0 1 c c s c -0.2542 -0.7984 -0.6525 -0.3047 -0.0109 -0.3763
1.0 1 c c s h 0.1026 0.0936 -0.0404 -0.3008 0.0606 0.4501
1.0 1 c c s s -0.0989 -0.1548 -0.1585 0.1090 -0.4514 -0.2840
1.0 1 h c s c -0.4100 0.0668 0.4187 0.2592 -0.0166 0.1306
1.0 1 h c s h 0.4376 0.2001 -1.0696 0.2902 0.0695 0.1726
1.0 1 h c s s 0.0538 -0.3336 0.3458 0.0339 0.7691 -0.2377
1.0 1 s c s c 0.1282 -0.1663 0.1418 0.1282 -0.1663 0.1418
1.0 1 s c s h -0.0051 -0.0077 0.0332 0.0477 -0.0121 0.0282
1.0 1 nr c+ nr c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 nr c+ nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c= c= c -0.5916 0.0000 -0.5440
1.0 1 c c= c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
1.0 1 h c= c= h 0.7129 0.5161 0.0000
1.0 1 c c= c=1 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440
1.0 1 c c= c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
1.0 1 h c= c=1 c 0.5406 -0.1611 0.0000 -0.2201 0.6770 0.0000
1.0 1 h c= c=1 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000
1.0 1 c c= c=2 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440
1.0 1 c c= c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
1.0 1 h c= c=2 c 0.5406 -0.1611 0.0000 -0.2201 0.6770 0.0000
1.0 1 h c= c=2 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000
1.0 1 c c=1 c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
1.0 1 c c=1 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
1.0 1 h c=1 c=2 c 0.5406 -0.1611 0.0000 -0.2201 0.6770 0.0000
1.0 1 c c=2 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
1.0 1 c c_0 o c 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831
1.0 1 c c_0 o h* -2.0773 0.1649 0.3832 -0.4052 -3.0652 1.3562
1.0 1 h c_0 o c -1.6774 1.7552 0.8319 1.5173 -1.5292 1.4230
1.0 1 h c_0 o h* -1.8839 1.7260 -0.3706 -0.4431 -0.0596 0.3788
1.0 1 o_1 c_0 o c -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426
1.0 1 o_1 c_0 o h* -8.0054 3.3904 1.6447 1.7711 -2.7508 -2.6099
1.0 1 c c_1 n c 0.0933 -0.4631 0.2883 0.2299 -0.1141 -0.1424
1.0 1 c c_1 n h* -0.6979 0.5619 0.4212 0.6413 0.1676 0.1440
1.0 1 h c_1 n c -0.5926 -0.0045 0.1486 -0.5331 0.5728 -0.0646
1.0 1 h c_1 n c_1 0.1143 0.1475 0.1538 -0.2108 -0.4200 -0.2274
1.0 1 h c_1 n h* -0.2569 0.4785 0.3565 0.0984 0.5577 0.1172
1.0 1 n c_1 n h* 0.0769 -0.5294 -0.0042 -0.4880 -0.7127 0.1319
1.0 1 o_1 c_1 n c 0.1226 -2.1326 0.5581 0.1598 0.7253 -0.1007
1.0 1 o_1 c_1 n c_1 -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666
1.0 1 o_1 c_1 n h* -0.7604 -2.6431 1.2467 0.1214 0.1936 0.0816
1.0 1 c cp cp cp 0.0000 0.2421 0.0000 0.0000 -0.6918 0.0000
1.0 1 c cp cp h 0.0000 -1.7970 0.0000 0.0000 -0.4879 0.0000
1.3 1 c cp cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 cp cp cp cp -0.1185 6.3204 0.0000
1.0 1 cp cp cp h 0.0000 -6.8958 0.0000 0.0000 -0.4669 0.0000
1.0 1 cp cp cp nh -10.5196 -4.0642 0.0000 24.2413 -1.8113 0.0000
1.0 1 cp cp cp nn 0.0000 -6.5404 0.0000 0.0000 -7.3477 0.0000
1.0 1 cp cp cp np 0.0000 6.2672 0.0000 0.0000 -6.2992 0.0000
1.0 1 cp cp cp o 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000
1.0 1 cp cp cp op 0.0000 -30.5414 0.0000 0.0000 -19.3285 0.0000
1.0 1 cp cp cp sp 0.0000 -30.7924 0.0000 0.0000 -24.8529 0.0000
1.0 1 h cp cp h 0.0000 -0.6890 0.0000
1.0 1 h cp cp nh 0.0000 -1.8838 0.0000 0.0000 -4.1027 0.0000
1.0 1 h cp cp nn 0.0000 -2.6482 0.0000 0.0000 -1.6402 0.0000
1.0 1 h cp cp np 0.0000 -1.2311 0.0000 0.0000 -1.9352 0.0000
1.0 1 h cp cp o 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000
1.0 1 h cp cp op 0.0000 -2.2536 0.0000 0.0000 -5.7259 0.0000
1.0 1 h cp cp sp 0.0000 -2.0724 0.0000 0.0000 -0.6978 0.0000
1.0 1 nh cp cp nh 0.0000 1.0731 0.0000
1.0 1 nh cp cp np 0.0000 15.4529 0.0000 0.0000 -11.7968 0.0000
1.0 1 np cp cp np 0.0000 3.3210 0.0000
1.0 1 np cp cp op 0.0000 -29.5950 0.0000 0.0000 -16.2318 0.0000
1.0 1 np cp cp sp 0.0000 -27.7459 0.0000 0.0000 -17.3693 0.0000
1.0 1 cp cp nh cp 7.8553 -6.9841 0.0000 3.8492 -3.6376 0.0000
1.0 1 cp cp nh h* 0.0000 0.5529 0.0000 0.0000 1.4827 0.0000
1.1 1 cp cp nh hi 0.0000 0.5529 0.0000 0.0000 1.4827 0.0000
1.0 1 cp cp nh np 0.0000 -13.9860 0.0000 0.0000 -2.4583 0.0000
1.0 1 h cp nh cp 0.0000 -2.5423 0.0000 0.0000 -7.1818 0.0000
1.0 1 h cp nh h* 0.0000 -1.3013 0.0000 0.0000 0.5984 0.0000
1.1 1 h cp nh hi 0.0000 -1.3013 0.0000 0.0000 0.5984 0.0000
1.0 1 h cp nh np 0.0000 -5.0676 0.0000 0.0000 -5.0077 0.0000
1.0 1 nh cp nh cp 0.0000 -6.0684 0.0000 0.0000 -6.0684 0.0000
1.0 1 nh cp nh h* 0.0000 -4.6086 0.0000 0.0000 -0.2994 0.0000
1.1 1 nh cp nh hi 0.0000 -4.6086 0.0000 0.0000 -0.2994 0.0000
1.0 1 np cp nh cp 0.0000 -7.2477 0.0000 0.0000 8.5617 0.0000
1.0 1 np cp nh h* 0.0000 5.5530 0.0000 0.0000 -1.0387 0.0000
1.1 1 np cp nh hi 0.0000 5.5530 0.0000 0.0000 -1.0387 0.0000
1.0 1 cp cp nn h* 0.0000 -3.7281 0.0000 0.0000 0.2849 0.0000
1.0 1 np cp nn h* 0.0000 -2.7288 0.0000 0.0000 -0.7643 0.0000
1.3 1 c cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 cp cp np cp 0.0000 1.9805 0.0000 0.0000 -6.3497 0.0000
1.0 1 cp cp np nh 0.0000 -11.5905 0.0000 0.0000 0.0442 0.0000
1.0 1 cp cp np np 0.0000 -6.3092 0.0000 0.0000 -7.0651 0.0000
1.0 1 h cp np cp 0.0000 -1.0221 0.0000 0.0000 -4.8509 0.0000
1.0 1 h cp np nh 0.0000 -2.4778 0.0000 0.0000 -2.6683 0.0000
1.0 1 h cp np np 0.0000 -0.8462 0.0000 0.0000 -6.5512 0.0000
1.0 1 nh cp np cp 0.0000 -8.2237 0.0000 0.0000 -13.8845 0.0000
1.0 1 nn cp np cp 0.0000 -0.1327 0.0000 0.0000 -5.7542 0.0000
1.0 1 np cp np cp 0.0000 -3.6669 0.0000 0.0000 -3.6669 0.0000
1.0 1 op cp np cp 0.0000 0.5426 0.0000 0.0000 -32.3259 0.0000
1.0 1 op cp np np 0.0000 -9.7987 0.0000 0.0000 -29.4681 0.0000
1.0 1 sp cp np cp 0.0000 -4.0502 0.0000 0.0000 -43.8459 0.0000
1.0 1 sp cp np np 0.0000 -2.8184 0.0000 0.0000 -37.3597 0.0000
1.0 1 cp cp o h* 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323
1.0 1 cp cp op cp 0.0000 -10.4096 0.0000 0.0000 -22.4567 0.0000
1.0 1 h cp op cp 0.0000 -4.3953 0.0000 0.0000 -6.7824 0.0000
1.0 1 np cp op cp 0.0000 -6.6177 0.0000 0.0000 -19.1321 0.0000
1.0 1 cp cp sp cp 0.0000 -9.1100 0.0000 0.0000 -18.7776 0.0000
1.0 1 h cp sp cp 0.0000 -3.7649 0.0000 0.0000 -2.0958 0.0000
1.0 1 np cp sp cp 0.0000 31.4198 0.0000 0.0000 -20.9832 0.0000
1.1 1 nr cr n= c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 nr cr n=1 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 nr cr n=2 c 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 n= cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 n=1 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.1 1 n=2 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 cp nh np cp 0.0000 -6.2085 0.0000 0.0000 -3.9886 0.0000
1.0 1 h* nh np cp 0.0000 5.5956 0.0000 0.0000 -5.2773 0.0000
1.1 1 hi nh np cp 0.0000 5.5956 0.0000 0.0000 -5.2773 0.0000
1.0 1 cp np np cp 0.0000 -7.7834 0.0000
1.0 1 c s s c -0.0160 0.0642 -0.0775
1.0 1 c s s h 0.2475 0.6411 0.2772 0.0526 0.2152 0.0004
1.0 1 h s s h -0.0171 0.5036 0.0749
#middle_bond-torsion_3 pcff
> E = (R - R0) *
> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
!Ver Ref I J K L F(1) F(2) F(3)
!--- --- ----- ----- ----- ----- ------- ------- -------
1.0 1 c c c c -17.7870 -7.1877 0.0000
1.0 1 c c c c- -15.9260 -5.9318 -2.5361
1.0 1 c c c c= -2.2408 0.0000 -5.4870
1.0 1 c c c c=1 -2.2408 0.0000 -5.4870
1.0 1 c c c c=2 -2.2408 0.0000 -5.4870
1.0 1 c c c c_0 -11.4432 -4.0489 -1.6027
2.1 8 c c c c_1 -1.5945 0.2267 -0.6911
1.0 1 c c c h -14.8790 -3.6581 -0.3138
1.0 1 c c c n -4.2324 -3.3023 -1.3244
1.0 1 c c c n+ -8.4467 -6.1110 -2.7141
1.1 1 c c c n= 0.0000 0.0000 0.0000
1.1 1 c c c n=1 0.0000 0.0000 0.0000
1.1 1 c c c n=2 0.0000 0.0000 0.0000
1.0 1 c c c na -15.4174 -7.3055 -1.0749
1.0 1 c c c o -21.8842 -7.6764 -0.6868
1.0 1 c c c s -4.2593 -5.6468 -3.3835
1.3 1 c- c c c_1 0.0000 0.0000 0.0000
1.3 1 c- c c cp 0.0000 0.0000 0.0000
1.0 1 c- c c h -13.6420 -0.8843 0.2118
1.3 1 c- c c n 0.0000 0.0000 0.0000
1.0 1 c= c c c= -0.3546 0.0000 0.0483
1.0 1 c= c c c=1 -0.3546 0.0000 0.0483
1.0 1 c= c c c=2 -0.3546 0.0000 0.0483
1.0 1 c= c c h -5.0113 0.0000 0.5895
1.0 1 c=1 c c c=1 -0.3546 0.0000 0.0483
1.0 1 c=1 c c c=2 -0.3546 0.0000 0.0483
1.0 1 c=1 c c h -5.0113 0.0000 0.5895
1.0 1 c=2 c c c=2 -0.3546 0.0000 0.0483
1.0 1 c=2 c c h -5.0113 0.0000 0.5895
1.0 1 c_0 c c c_0 -1.9504 -1.9061 1.9001
1.3 1 c_0 c c c_1 0.0000 0.0000 0.0000
1.0 1 c_0 c c h -10.0179 -2.8145 0.1665
1.3 1 c_0 c c n 0.0000 0.0000 0.0000
1.0 1 c_0 c c o -13.0271 -8.7622 -5.6084
1.0 1 c_1 c c c_1 1.4759 0.5852 -0.1863
1.3 1 c_1 c c cp 0.0000 0.0000 0.0000
2.1 8 c_1 c c h -3.5039 1.2458 -0.7610
1.0 1 c_1 c c n -1.2216 -4.0706 -3.3973
1.3 1 c_1 c c o 0.0000 0.0000 0.0000
1.3 1 c_1 c c s 0.0000 0.0000 0.0000
1.3 1 cp c c h 0.0000 0.0000 0.0000
1.3 1 cp c c n 0.0000 0.0000 0.0000
1.0 1 h c c h -14.2610 -0.5322 -0.4864
1.0 1 h c c n -4.1028 -0.5941 -0.0470
1.0 1 h c c n+ -9.8826 -3.7138 -0.1022
1.1 1 h c c n= -3.5152 -2.2975 -1.2765
1.1 1 h c c n=1 -3.5152 -2.2975 -1.2765
1.1 1 h c c n=2 -3.5152 -2.2975 -1.2765
1.0 1 h c c na -10.4959 -0.7647 -0.0545
1.0 1 h c c nr -3.5152 -2.2975 -1.2765
1.0 1 h c c o -16.7975 -1.2296 -0.2750
1.0 1 h c c s -5.7537 -2.0104 0.2813
1.3 1 n c c o 0.0000 0.0000 0.0000
1.3 1 n c c s 0.0000 0.0000 0.0000
1.0 1 na c c na -3.3497 1.0143 -3.0062
1.0 1 o c c o -17.2585 -3.6157 -0.8364
1.0 1 s c c s 1.7001 -3.3479 -0.8067
1.0 1 c c c- o- 0.6798 0.9388 -1.8478
1.0 1 h c c- o- -5.7009 0.7758 -0.4090
1.3 1 n c c- o- 0.0000 0.0000 0.0000
1.0 1 c c c= c 0.5332 0.0000 -3.2287
1.0 1 c c c= c= -2.1444 0.0000 -0.1038
1.0 1 c c c= c=1 -2.1444 0.0000 -0.1038
1.0 1 c c c= c=2 -2.1444 0.0000 -0.1038
1.0 1 c c c= h 1.2814 0.0000 -1.1022
1.0 1 c= c c= c= -1.6681 0.0000 -0.9939
1.0 1 c= c c= c=1 -1.6681 0.0000 -0.9939
1.0 1 c= c c= c=2 -1.6681 0.0000 -0.9939
1.0 1 c= c c= h 2.9454 0.0000 -0.2084
1.0 1 c=1 c c= c= -1.6681 0.0000 -0.9939
1.0 1 c=1 c c= c=1 -1.6681 0.0000 -0.9939
1.0 1 c=1 c c= c=2 -1.6681 0.0000 -0.9939
1.0 1 c=1 c c= h 2.9454 0.0000 -0.2084
1.0 1 c=2 c c= c= -1.6681 0.0000 -0.9939
1.0 1 c=2 c c= c=1 -1.6681 0.0000 -0.9939
1.0 1 c=2 c c= c=2 -1.6681 0.0000 -0.9939
1.0 1 c=2 c c= h 2.9454 0.0000 -0.2084
1.0 1 h c c= c 1.8427 0.0000 -0.2743
1.0 1 h c c= c= -1.5727 0.0000 0.6565
1.0 1 h c c= c=1 -1.5727 0.0000 0.6565
1.0 1 h c c= c=2 -1.5727 0.0000 0.6565
1.0 1 h c c= h 1.8730 0.0000 -0.3702
1.0 1 c c c=1 c 0.5332 0.0000 -3.2287
1.0 1 c c c=1 c= -2.1444 0.0000 -0.1038
1.0 1 c c c=1 c=1 -2.1444 0.0000 -0.1038
1.0 1 c c c=1 c=2 -2.1444 0.0000 -0.1038
1.0 1 c c c=1 h 1.2814 0.0000 -1.1022
1.0 1 c= c c=1 c= -1.6681 0.0000 -0.9939
1.0 1 c= c c=1 c=1 -1.6681 0.0000 -0.9939
1.0 1 c= c c=1 c=2 -1.6681 0.0000 -0.9939
1.0 1 c= c c=1 h 2.9454 0.0000 -0.2084
1.0 1 c=1 c c=1 c= -1.6681 0.0000 -0.9939
1.0 1 c=1 c c=1 c=1 -1.6681 0.0000 -0.9939
1.0 1 c=1 c c=1 c=2 -1.6681 0.0000 -0.9939
1.0 1 c=1 c c=1 h 2.9454 0.0000 -0.2084
1.0 1 c=2 c c=1 c= -1.6681 0.0000 -0.9939
1.0 1 c=2 c c=1 c=1 -1.6681 0.0000 -0.9939
1.0 1 c=2 c c=1 c=2 -1.6681 0.0000 -0.9939
1.0 1 c=2 c c=1 h 2.9454 0.0000 -0.2084
1.0 1 h c c=1 c 1.8427 0.0000 -0.2743
1.0 1 h c c=1 c= -1.5727 0.0000 0.6565
1.0 1 h c c=1 c=1 -1.5727 0.0000 0.6565
1.0 1 h c c=1 c=2 -1.5727 0.0000 0.6565
1.0 1 h c c=1 h 1.8730 0.0000 -0.3702
1.0 1 c c c=2 c 0.5332 0.0000 -3.2287
1.0 1 c c c=2 c= -2.1444 0.0000 -0.1038
1.0 1 c c c=2 c=1 -2.1444 0.0000 -0.1038
1.0 1 c c c=2 c=2 -2.1444 0.0000 -0.1038
1.0 1 c c c=2 h 1.2814 0.0000 -1.1022
1.0 1 c= c c=2 c= -1.6681 0.0000 -0.9939
1.0 1 c= c c=2 c=1 -1.6681 0.0000 -0.9939
1.0 1 c= c c=2 c=2 -1.6681 0.0000 -0.9939
1.0 1 c= c c=2 h 2.9454 0.0000 -0.2084
1.0 1 c=1 c c=2 c= -1.6681 0.0000 -0.9939
1.0 1 c=1 c c=2 c=1 -1.6681 0.0000 -0.9939
1.0 1 c=1 c c=2 c=2 -1.6681 0.0000 -0.9939
1.0 1 c=1 c c=2 h 2.9454 0.0000 -0.2084
1.0 1 c=2 c c=2 c= -1.6681 0.0000 -0.9939
1.0 1 c=2 c c=2 c=1 -1.6681 0.0000 -0.9939
1.0 1 c=2 c c=2 c=2 -1.6681 0.0000 -0.9939
1.0 1 c=2 c c=2 h 2.9454 0.0000 -0.2084
1.0 1 h c c=2 c 1.8427 0.0000 -0.2743
1.0 1 h c c=2 c= -1.5727 0.0000 0.6565
1.0 1 h c c=2 c=1 -1.5727 0.0000 0.6565
1.0 1 h c c=2 c=2 -1.5727 0.0000 0.6565
1.0 1 h c c=2 h 1.8730 0.0000 -0.3702
1.0 1 c c c_0 c -23.1690 -7.7081 -2.7448
1.0 1 c c c_0 h -21.9419 -7.2083 -2.8155
1.0 1 c c c_0 o_1 -24.0688 11.6419 -2.4192
1.0 1 h c c_0 c -16.9266 -6.1382 0.9282
1.0 1 h c c_0 h -15.5201 -4.9674 0.8183
1.0 1 h c c_0 o_1 -17.9965 9.9861 1.0989
1.0 1 o c c_0 h -0.5846 2.8755 3.8323
1.0 1 o c c_0 o_1 -5.3484 7.4360 -6.7454
2.1 8 c c c_1 n_2 -2.0061 -1.5432 1.9095
2.1 8 c c c_1 o_1 0.3388 -0.1096 0.1219
2.1 8 c c c_1 o_2 -17.3280 -5.7900 -3.2114
2.1 8 h c c_1 n_2 0.2296 -0.4149 0.8003
2.1 8 h c c_1 o_1 0.2359 0.9139 0.9594
2.1 8 h c c_1 o_2 -13.7686 -2.5959 1.1934
1.0 1 n c c_1 n -4.3657 -2.2332 -5.4979
1.0 1 n c c_1 o_1 -4.5035 4.8982 0.4274
1.3 1 n+ c c_1 n 0.0000 0.0000 0.0000
1.3 1 n+ c c_1 o_1 0.0000 0.0000 0.0000
1.3 1 c c cp cp 0.0000 0.0000 0.0000
1.3 1 c c cp np 0.0000 0.0000 0.0000
1.0 1 h c cp cp -5.5679 1.4083 0.3010
1.3 1 h c cp np 0.0000 0.0000 0.0000
1.0 1 c c n c -4.7070 -1.0555 -2.9844
1.0 1 c c n c_1 -3.9501 -0.4002 -0.6798
1.0 1 c c n h* -3.5406 -3.3866 0.0352
1.3 1 c- c n c_1 0.0000 0.0000 0.0000
1.3 1 c- c n h* 0.0000 0.0000 0.0000
1.0 1 c_1 c n c 1.2610 -3.5631 -3.0902
1.0 1 c_1 c n c_1 -4.7439 -5.1049 -5.4294
1.0 1 c_1 c n h* -1.4517 4.0426 -0.5276
1.0 1 h c n c -2.2930 0.3254 0.9658
1.0 1 h c n c_1 -0.6899 -2.2646 1.1579
1.0 1 h c n h* -1.1752 2.8058 0.8083
1.0 1 c c n+ c 6.2579 -5.0818 6.0511
1.0 1 c c n+ h+ -0.5922 -1.2262 0.4264
1.3 1 c_0 c n+ h+ 0.0000 0.0000 0.0000
1.3 1 c_1 c n+ h+ 0.0000 0.0000 0.0000
1.0 1 h c n+ c 0.7630 2.6303 -2.5974
1.0 1 h c n+ h+ -0.6980 0.8910 -0.1895
1.1 1 c c n= cr -1.4041 0.0273 3.4079
1.1 1 h c n= c= 5.1711 0.3481 -1.7808
1.1 1 c c n=1 cr -1.4041 0.0273 3.4079
1.1 1 h c n=1 c= 5.1711 0.3481 -1.7808
1.1 1 c c n=2 cr -1.4041 0.0273 3.4079
1.1 1 h c n=2 c= 5.1711 0.3481 -1.7808
1.0 1 c c na c -8.0036 -7.7321 -3.0640
1.0 1 c c na h* -2.2208 0.5479 -0.3527
1.0 1 h c na c -6.4529 -6.8122 -1.1632
1.0 1 h c na h* -3.4611 1.6996 -0.6007
1.0 1 c c nr c+ -1.4041 0.0273 3.4079
1.0 1 c c nr h* -2.3795 2.5294 -0.7295
1.0 1 h c nr c+ 5.1711 0.3481 -1.7808
1.0 1 h c nr h* -0.4138 -2.8616 0.0071
1.0 1 c c o c -5.9288 -2.7007 -0.3175
1.0 1 c c o c_0 9.9416 2.6421 2.2333
1.0 1 c c o h* 1.2472 0.0000 0.7485
1.0 1 c_0 c o c_0 0.2579 3.9647 2.0421
1.0 1 h c o c -6.8007 -4.6546 -1.4101
1.0 1 h c o c_0 7.7147 4.2557 -1.0118
1.0 1 h c o h* 0.0000 0.9241 -0.5889
2.1 6 c c o_2 c_1 -5.4350 0.0000 0.0000
1.0 1 c c s c -2.5172 -2.0107 -2.8547
1.0 1 c c s h 0.5020 -1.0204 -0.9177
1.0 1 c c s s -0.3126 -0.7601 -0.9170
1.0 1 h c s c -0.6955 -2.9427 -1.2372
1.0 1 h c s h -0.3729 0.5373 -0.7035
1.0 1 h c s s -0.2656 -2.0225 -0.6959
1.0 1 s c s c 1.0855 -2.3500 0.7030
1.0 1 s c s h 0.4519 -0.5196 0.2959
2.2 9 h c si c 0.0000 0.0000 0.0000
2.2 9 h c si h 0.0000 0.0000 -0.5906
2.2 9 h c si si 0.0000 0.0000 -0.1909
1.0 1 nr c+ nr c -0.1366 8.6368 -3.9926
1.0 1 nr c+ nr h* 1.5296 4.9027 1.1466
1.0 1 c c= c= c -0.1899 5.5768 0.0000
1.0 1 c c= c= h 1.1220 6.0669 0.0000
1.0 1 h c= c= h 0.8558 6.3911 0.0000
1.0 1 c c= c=1 c -0.1899 5.5768 0.0000
1.0 1 c c= c=1 h 1.1220 6.0669 0.0000
1.0 1 h c= c=1 c 1.1220 6.0669 0.0000
1.0 1 h c= c=1 h 0.8558 6.3911 0.0000
1.0 1 c c= c=2 c -0.1899 5.5768 0.0000
1.0 1 c c= c=2 h 1.1220 6.0669 0.0000
1.0 1 h c= c=2 c 1.1220 6.0669 0.0000
1.0 1 h c= c=2 h 0.8558 6.3911 0.0000
1.0 1 c c=1 c=1 h 1.1220 6.0669 0.0000
1.0 1 c c=1 c=2 h 1.1220 6.0669 0.0000
1.0 1 h c=1 c=2 c 1.1220 6.0669 0.0000
1.0 1 c c=2 c=2 h 1.1220 6.0669 0.0000
1.0 1 o_1 c_0 o c 0.4552 7.3091 0.2842
1.0 1 o_1 c_0 o h* 5.2742 3.3850 -7.9263
2.1 8 n_2 c_1 cp cp 0.0000 2.4002 0.0000
2.1 6 o_1 c_1 cp cp 0.0000 2.4002 0.0000
2.1 6 o_2 c_1 cp cp 0.0000 2.4002 0.0000
1.0 1 h c_1 n c_1 -0.4825 -0.0591 -0.8262
1.0 1 n c_1 n h* -1.2443 -4.4363 2.2089
1.0 1 o_1 c_1 n c -8.8301 14.3079 -1.7716
1.0 1 o_1 c_1 n c_1 -0.1118 -1.1990 0.6784
1.0 1 o_1 c_1 n h* -0.9084 6.1447 -0.4852
2.1 8 c c_1 n_2 c -9.2512 3.4093 -2.8365
2.1 8 c c_1 n_2 hn2 -0.5298 4.7356 -1.0637
2.1 8 h c_1 n_2 c -11.7253 3.2050 -3.0119
2.1 8 h c_1 n_2 hn2 -0.9656 5.2038 -2.3087
2.1 8 c c_1 o_2 c 1.3445 3.5515 -4.9202
2.1 8 c c_1 o_2 ho2 2.1452 0.5482 -2.3693
2.1 8 h c_1 o_2 c 0.1687 3.5065 -2.0722
2.1 8 h c_1 o_2 ho2 -1.8538 2.5766 -0.6194
2.1 6 o_1 c_1 o_2 c 4.2600 0.0000 0.0000
1.0 6 o_1 c_1 o_2 c 0.0000 4.9491 0.0000
2.1 6 o_1 c_1 o_2 cp 4.2600 0.0000 0.0000
2.1 6 o_1 c_1 o_2 ho2 4.2600 0.0000 0.0000
2.1 7 n_2 c_2 n_2 c 0.0000 6.3286 0.0000
2.1 7 n_2 c_2 n_2 cp 0.0000 6.3286 0.0000
2.1 7 n_2 c_2 n_2 ho2 0.0000 6.3286 0.0000
2.1 7 o_1 c_2 n_2 c 0.0000 4.4700 0.0000
2.1 7 o_1 c_2 n_2 cp 0.0000 4.4700 0.0000
2.1 7 o_1 c_2 n_2 hn2 0.0000 4.4700 0.0000
2.1 7 o_2 c_2 n_2 c 0.0000 6.3163 0.0000
2.1 7 o_2 c_2 n_2 cp 0.0000 6.3163 0.0000
2.1 7 o_2 c_2 n_2 hn2 0.0000 6.3163 0.0000
2.1 7 n_2 c_2 o_2 c 0.0000 6.3562 0.0000
2.1 7 n_2 c_2 o_2 cp 0.0000 6.3562 0.0000
2.1 7 n_2 c_2 o_2 ho2 0.0000 6.3562 0.0000
2.1 7 o_1 c_2 o_2 c 0.0000 4.7148 0.0000
2.1 7 o_1 c_2 o_2 cp 0.0000 4.7148 0.0000
2.1 7 o_1 c_2 o_2 ho2 0.0000 4.7148 0.0000
2.1 7 o_2 c_2 o_2 c 0.0000 6.4376 0.0000
2.1 7 o_2 c_2 o_2 cp 0.0000 6.4376 0.0000
2.1 7 o_2 c_2 o_2 ho2 0.0000 6.4376 0.0000
1.0 1 c cp cp cp 0.0000 9.1792 0.0000
1.0 1 c cp cp h 0.0000 3.9421 0.0000
1.3 1 c cp cp nh 0.0000 0.0000 0.0000
2.1 6 c_1 cp cp cp 0.0000 3.8762 0.0000
1.0 1 cp cp cp cp 27.5989 -2.3120 0.0000
1.0 1 cp cp cp h 0.0000 -1.1521 0.0000
2.1 7 cp cp cp n_2 0.0000 5.2012 0.0000
1.0 1 cp cp cp nh 26.8015 0.9613 0.0000
1.0 1 cp cp cp nn 0.0000 -0.5693 0.0000
1.0 1 cp cp cp np 0.0000 11.1878 0.0000
1.0 1 cp cp cp o 0.0000 4.8255 0.0000
1.0 6 cp cp cp o_2 0.0000 3.8762 0.0000
1.0 1 cp cp cp op 0.0000 26.4272 0.0000
2.2 9 cp cp cp si 0.0000 11.1576 0.0000
1.0 1 cp cp cp sp 0.0000 13.4627 0.0000
1.0 1 h cp cp h 0.0000 4.8228 0.0000
2.1 7 h cp cp n_2 0.0000 5.2012 0.0000
1.0 1 h cp cp nh 0.0000 6.3385 0.0000
1.0 1 h cp cp nn 0.0000 2.2883 0.0000
1.0 1 h cp cp np 0.0000 8.6527 0.0000
1.0 1 h cp cp o 0.0000 5.5432 0.0000
1.0 6 h cp cp o_2 0.0000 3.8762 0.0000
1.0 1 h cp cp op 0.0000 5.2006 0.0000
2.0 5 h cp cp oz 0.0000 3.8762 0.0000
2.2 9 h cp cp si 0.0000 6.2168 0.0000
1.0 1 h cp cp sp 0.0000 8.4859 0.0000
1.0 1 nh cp cp nh 0.0000 36.5009 0.0000
1.0 1 nh cp cp np 0.0000 12.7701 0.0000
1.0 1 np cp cp np 0.0000 1.2134 0.0000
1.0 1 np cp cp op 0.0000 -0.4207 0.0000
1.0 1 np cp cp sp 0.0000 -10.5789 0.0000
2.1 7 cp cp n_2 c_2 0.0000 4.9027 0.0000
2.1 7 cp cp n_2 hn2 0.0000 2.4730 0.0000
1.0 1 cp cp nh cp -16.9541 6.1871 0.0000
1.0 1 cp cp nh h* 0.0000 4.9809 0.0000
1.1 1 cp cp nh hi 0.0000 4.9809 0.0000
1.0 1 cp cp nh np 0.0000 4.1700 0.0000
1.0 1 h cp nh cp 0.0000 1.1896 0.0000
1.0 1 h cp nh h* 0.0000 4.1961 0.0000
1.1 1 h cp nh hi 0.0000 4.1961 0.0000
1.0 1 h cp nh np 0.0000 -1.5328 0.0000
1.0 1 nh cp nh cp 0.0000 29.4327 0.0000
1.0 1 nh cp nh h* 0.0000 2.6467 0.0000
1.1 1 nh cp nh hi 0.0000 2.6467 0.0000
1.0 1 np cp nh cp 0.0000 21.5895 0.0000
1.0 1 np cp nh h* 0.0000 0.1319 0.0000
1.1 1 np cp nh hi 0.0000 0.1319 0.0000
1.0 1 cp cp nn h* 0.0000 3.2085 0.0000
1.0 1 np cp nn h* 0.0000 3.3310 0.0000
1.3 1 c cp np cp 0.0000 0.0000 0.0000
1.0 1 cp cp np cp 0.0000 6.8193 0.0000
1.0 1 cp cp np nh 0.0000 40.5311 0.0000
1.0 1 cp cp np np 0.0000 6.2778 0.0000
1.0 1 h cp np cp 0.0000 5.5902 0.0000
1.0 1 h cp np nh 0.0000 16.9791 0.0000
1.0 1 h cp np np 0.0000 6.1422 0.0000
1.0 1 nh cp np cp 0.0000 27.4546 0.0000
1.0 1 nn cp np cp 0.0000 1.2696 0.0000
1.0 1 np cp np cp 0.0000 3.5336 0.0000
1.0 1 op cp np cp 0.0000 32.9586 0.0000
1.0 1 op cp np np 0.0000 16.6039 0.0000
1.0 1 sp cp np cp 0.0000 -0.0974 0.0000
1.0 1 sp cp np np 0.0000 -13.8045 0.0000
1.0 1 cp cp o h* 1.1580 3.2697 3.5132
2.1 6 cp cp o_2 c_1 0.0000 2.2650 0.0000
2.1 7 cp cp o_2 c_2 0.0000 2.2650 0.0000
1.0 1 cp cp op cp 0.0000 42.2966 0.0000
1.0 1 h cp op cp 0.0000 3.1100 0.0000
1.0 1 np cp op cp 0.0000 32.4564 0.0000
2.0 5 cp cp oz cz 0.0000 2.2650 0.0000
2.2 9 cp cp si h 0.0000 0.0000 -0.3146
1.0 1 cp cp sp cp 0.0000 46.3218 0.0000
1.0 1 h cp sp cp 0.0000 1.5349 0.0000
1.0 1 np cp sp cp 0.0000 54.8848 0.0000
1.1 1 nr cr n= c -0.1366 8.6368 -3.9926
1.1 1 nr cr n=1 c -0.1366 8.6368 -3.9926
1.1 1 nr cr n=2 c -0.1366 8.6368 -3.9926
1.1 1 n= cr nr h* 1.5296 4.9027 1.1466
1.1 1 n=1 cr nr h* 1.5296 4.9027 1.1466
1.1 1 n=2 cr nr h* 1.5296 4.9027 1.1466
2.0 5 oo cz oz c 0.0000 4.6748 0.0000
2.0 5 oo cz oz cp 0.0000 4.9491 0.0000
2.0 5 oo cz oz ho2 0.0000 4.6500 0.0000
2.0 5 oz cz oz c 0.0000 6.4736 0.0000
2.0 5 oz cz oz cp 0.0000 6.3562 0.0000
2.0 5 oz cz oz ho2 0.0000 6.4376 0.0000
1.0 1 cp nh np cp 0.0000 3.9201 0.0000
1.0 1 h* nh np cp 0.0000 10.0181 0.0000
1.1 1 hi nh np cp 0.0000 10.0181 0.0000
1.0 1 cp np np cp 0.0000 13.3902 0.0000
1.0 1 c s s c -0.2540 -4.3405 -0.5273
1.0 1 c s s h -0.3517 -5.2531 -0.0775
1.0 1 h s s h -0.7575 -5.2517 -0.6380
2.2 9 c si si h 0.0000 0.0000 -0.6941
2.2 9 h si si h 0.0000 0.0000 -0.6302
2.2 9 h si si si 0.0000 0.0000 0.0000
#angle-torsion_3 pcff
> E = (Theta - Theta0) *
> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
! LEFT RIGHT
! ----------------------------- -----------------------------
!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
!--- --- ----- ----- ----- ----- ------- ------- ------- ------- ------- -------
1.0 1 c c c c 0.3886 -0.3139 0.1389
1.0 1 c c c c- 16.6010 0.1267 3.1777 -0.7732 2.4204 -1.5184
1.0 1 c c c c= 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900
1.0 1 c c c c=1 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900
1.0 1 c c c c=2 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900
1.0 1 c c c c_0 -0.7456 -0.9583 0.8454 -2.5845 -1.2743 1.7141
1.0 1 c c c c_1 -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474
1.0 1 c c c h -0.2454 0.0000 -0.1136 0.3113 0.4516 -0.1988
1.0 1 c c c n -0.5501 -1.6982 0.2485 0.2039 0.1602 -0.7946
1.0 1 c c c n+ -0.9595 0.7467 -1.9504 -0.1098 -0.2380 0.1934
1.1 1 c c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
1.1 1 c c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
1.1 1 c c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
1.0 1 c c c na -1.9225 -1.3450 0.2210 2.0125 0.9440 -2.7612
1.0 1 c c c o 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331
1.0 1 c c c s -2.0927 -0.1498 -1.7848 1.1179 0.3638 0.9423
1.3 1 c- c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c- c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c- c c h 1.6575 -0.4577 0.3610 3.9318 2.2235 0.3670
1.3 1 c- c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c= c c c= -0.4053 0.0000 0.4300
1.0 1 c= c c c=1 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300
1.0 1 c= c c c=2 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300
1.0 1 c= c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000
1.0 1 c=1 c c c=1 -0.4053 0.0000 0.4300
1.0 1 c=1 c c c=2 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300
1.0 1 c=1 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000
1.0 1 c=2 c c c=2 -0.4053 0.0000 0.4300
1.0 1 c=2 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000
1.0 1 c_0 c c c_0 -1.2721 1.3999 2.1186
1.3 1 c_0 c c c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_0 c c h -1.6930 -0.6252 -0.2148 0.0492 0.7162 -0.2277
1.3 1 c_0 c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_0 c c o -1.5208 -0.2517 -1.4935 0.1954 2.8739 0.2244
1.0 1 c_1 c c c_1 3.4514 1.2507 -0.0448
1.3 1 c_1 c c cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_1 c c h -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092
1.0 1 c_1 c c n -1.3514 -2.3795 -0.2640 -1.5812 -0.8296 -1.6076
1.3 1 c_1 c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c_1 c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 cp c c h 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 cp c c n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c c h -0.8085 0.5569 -0.2466
1.0 1 h c c n -1.2469 1.6933 -1.2081 -1.9820 0.2325 -0.3928
1.0 1 h c c n+ -3.4109 0.6476 -0.9584 -2.8694 1.6172 -1.4627
1.1 1 h c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
1.1 1 h c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
1.1 1 h c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
1.0 1 h c c na 0.5111 1.6328 -1.0155 -1.1075 0.2820 0.8318
1.0 1 h c c nr -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
1.0 1 h c c o 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273
1.0 1 h c c s -2.0382 0.2102 -0.9023 0.3322 -0.0519 -0.3553
1.3 1 n c c o 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 n c c s 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 na c c na 1.3673 0.4528 -2.7700
1.0 1 o c c o 0.5511 0.9737 -0.6673
1.0 1 s c c s -5.0565 -0.6355 0.6015
1.0 1 c c c- o- 13.2220 1.3271 -0.3941 2.9333 2.2593 -0.5573
1.0 1 h c c- o- 12.0720 0.2388 -0.0426 -4.2825 1.1254 -0.1481
1.3 1 n c c- o- 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c c= c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000
1.0 1 c c c= c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c= c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c= c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c= h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000
1.0 1 c= c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 c=1 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 c=2 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 h c c= c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000
1.0 1 h c c= c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c= c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c= c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c= h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000
1.0 1 c c c=1 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000
1.0 1 c c c=1 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c=1 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c=1 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c=1 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000
1.0 1 c= c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 c=1 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 c=2 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 h c c=1 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000
1.0 1 h c c=1 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c=1 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c=1 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c=1 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000
1.0 1 c c c=2 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000
1.0 1 c c c=2 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c=2 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c=2 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
1.0 1 c c c=2 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000
1.0 1 c= c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c= c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 c=1 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=1 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 c=2 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
1.0 1 c=2 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
1.0 1 h c c=2 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000
1.0 1 h c c=2 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c=2 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c=2 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
1.0 1 h c c=2 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000
1.0 1 c c c_0 c 11.8711 0.4675 -0.9932 3.3047 1.6116 0.6520
1.0 1 c c c_0 h 10.6088 -1.1324 -0.0338 1.1057 0.2554 -0.3863
1.0 1 c c c_0 o 10.6972 2.7324 -1.1886 5.2514 1.9751 0.1040
1.0 1 c c c_0 o_1 11.5375 -0.4216 -0.0784 0.6781 1.4473 -0.1388
1.0 1 h c c_0 c 13.8143 0.1133 0.1601 1.8624 0.6555 0.1809
1.0 1 h c c_0 h 12.6652 -1.0089 -0.0067 -0.5230 0.4954 -0.0989
1.0 1 h c c_0 o 13.2959 0.8005 -0.0071 -0.0241 1.4427 0.1212
1.0 1 h c c_0 o_1 14.4728 0.3339 0.0800 -2.0667 0.9622 -0.2932
1.0 1 o c c_0 h -0.1859 0.8282 -0.3060 0.4929 -0.3498 -0.2581
1.0 1 o c c_0 o_1 1.1337 -1.1729 1.3341 0.9678 -0.1998 -0.3288
1.0 1 c c c_1 n 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767
1.0 1 c c c_1 o_1 0.0885 -1.3703 -0.5452 0.6750 0.5965 0.6725
1.0 1 h c c_1 n 7.0950 0.0075 0.6910 2.0013 0.5068 0.8406
1.0 1 h c c_1 o_1 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083
1.0 1 n c c_1 n -0.8197 -0.8239 2.4591 -0.0446 0.6377 -6.3639
1.0 1 n c c_1 o_1 -1.8188 -2.8142 2.3527 0.9836 3.7792 5.5095
1.3 1 n+ c c_1 n 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 n+ c c_1 o_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c c cp cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c cp cp 4.6266 0.1632 0.0461 0.2251 0.6548 0.1237
1.3 1 h c cp np 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c c n c -0.2874 1.7740 0.2737 1.2928 2.0632 -0.1540
1.0 1 c c n c_1 -0.7555 0.0564 1.2177 -1.5230 1.1296 0.7167
1.0 1 c c n h* -2.8967 2.7084 -0.0375 -0.5807 0.2041 -0.1384
1.3 1 c- c n c_1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c- c n h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 c_1 c n c 3.4989 -3.5786 -2.2092 -0.4487 2.5120 2.5692
1.0 1 c_1 c n c_1 4.7811 1.8407 1.2990 -2.4085 0.8761 -1.1066
1.0 1 c_1 c n h* -3.6735 2.0320 0.3780 0.0619 -0.3167 -1.4636
1.0 1 h c n c -1.7530 1.2998 0.5059 0.3543 -0.3981 -0.1951
1.0 1 h c n c_1 -1.5157 2.0781 0.5364 0.0372 -0.3418 -0.0775
1.0 1 h c n h* -3.7022 1.3876 0.2393 -0.3868 0.2041 0.0445
1.0 1 c c n+ c -1.2877 4.8056 1.1481 -3.7682 2.7464 -1.6272
1.0 1 c c n+ h+ -3.5237 -0.3880 -0.4954 -2.1025 -0.9363 0.4381
1.3 1 c_0 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.3 1 c_1 c n+ h+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 h c n+ c -0.0839 1.5477 -0.2284 1.6840 0.4087 0.4293
1.0 1 h c n+ h+ -2.4112 -0.4658 -0.0738 -1.7705 -0.8407 -0.2881
1.1 1 c c n= cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
1.1 1 h c n= cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
1.1 1 c c n=1 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
1.1 1 h c n=1 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
1.1 1 c c n=2 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
1.1 1 h c n=2 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
1.0 1 c c na c -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071
1.0 1 c c na h* -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960
1.0 1 h c na c -2.6321 0.9353 -0.8398 -1.3582 0.1465 -0.5729
1.0 1 h c na h* -3.9582 2.0063 0.3213 -0.4294 -0.4442 -0.6141
1.0 1 c c nr c+ -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
1.0 1 c c nr h* -2.5229 2.8479 2.0585 -3.6916 4.0605 -1.5440
1.0 1 h c nr c+ -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
1.0 1 h c nr h* -1.8945 1.2211 -0.7455 0.1095 0.0654 0.1086
1.0 1 c c o c -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703
1.0 1 c c o c_0 -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229
1.0 1 c c o h* -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888
1.0 1 c_0 c o c_0 -0.3879 0.1303 0.0515 0.6985 -0.4001 -0.4257
1.0 1 h c o c -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653
1.0 1 h c o c_0 -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971
1.0 1 h c o h* -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944
1.0 1 c c s c 5.1289 2.0927 -2.4004 -4.5489 0.0886 0.6237
1.0 1 c c s h -0.6045 3.8941 0.8885 1.0193 -0.6016 0.2097
1.0 1 c c s s -0.8964 3.3999 -0.2082 -5.9560 6.3297 -4.2261
1.0 1 h c s c 0.5962 3.3479 0.2265 -1.0888 -0.2000 -0.0909
1.0 1 h c s h -2.2533 2.6948 -0.1723 1.4340 -0.1915 -0.2611
1.0 1 h c s s -3.5098 2.3035 -0.5033 -0.2723 0.8581 -0.4014
1.0 1 s c s c -0.8600 0.8600 0.8600 -6.9151 -2.3017 1.1372
1.0 1 s c s h -0.8600 1.2900 1.2900 2.3096 -1.2955 -0.1262
2.2 9 h c si c 0.0000 0.0000 0.3382 0.0000 0.0000 0.4272
2.2 9 h c si h 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1423
2.2 9 h c si si 0.0000 0.0000 0.1637 0.0000 0.0000 0.0462
1.0 1 nr c+ nr c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
1.0 1 nr c+ nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
1.0 1 c c= c= c -4.3970 2.5810 0.0000
1.0 1 c c= c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
1.0 1 h c= c= h -1.8911 3.2540 0.0000
1.0 1 c c= c=1 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000
1.0 1 c c= c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
1.0 1 h c= c=1 c -1.5176 3.7112 0.0000 -5.4082 1.4731 0.0000
1.0 1 h c= c=1 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000
1.0 1 c c= c=2 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000
1.0 1 c c= c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
1.0 1 h c= c=2 c -1.5176 3.7112 0.0000 -5.4082 1.4731 0.0000
1.0 1 h c= c=2 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000
1.0 1 c c=1 c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
1.0 1 c c=1 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
1.0 1 h c=1 c=2 c -1.5176 3.7112 0.0000 -5.4082 1.4731 0.0000
1.0 1 c c=2 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
1.0 1 c c_0 o c 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405
1.0 1 c c_0 o h* -1.5224 -1.2931 -0.1378 2.2044 0.2483 -1.9797
1.0 1 h c_0 o c 3.4954 -3.1904 0.4900 -0.2532 0.4695 0.8187
1.0 1 h c_0 o h* -0.8264 -1.1986 -1.0607 0.0916 0.8164 -1.3148
1.0 1 o_1 c_0 o c 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327
1.0 1 o_1 c_0 o h* -4.2614 -2.1352 -1.7658 -0.4555 0.2043 -1.0606
1.0 1 c c_1 n c 4.2133 2.9302 3.2903 5.9160 1.7856 0.4052
1.0 1 c c_1 n h* -2.2134 1.2909 0.9726 1.9306 0.2105 0.0557
1.0 1 h c_1 n c 0.1359 3.1321 0.2142 6.1827 -0.3528 -0.2149
1.0 1 h c_1 n c_1 -2.5789 2.4858 1.0054 1.6253 -1.2644 0.5926
1.0 1 h c_1 n h* -2.1825 2.0443 -0.1457 2.2206 0.5706 -0.0180
1.0 1 n c_1 n h* -2.6748 1.5760 0.0730 0.4592 -0.4613 0.3508
1.0 1 o_1 c_1 n c 4.4466 4.0317 1.7129 7.4427 2.1505 -0.2206
1.0 1 o_1 c_1 n c_1 -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188
1.0 1 o_1 c_1 n h* -2.6238 0.3606 0.5474 2.3848 0.7030 0.1399
1.0 1 c cp cp cp 0.0000 -4.4683 0.0000 0.0000 3.8987 0.0000
1.0 1 c cp cp h 0.0000 -0.1242 0.0000 0.0000 3.4601 0.0000
1.3 1 c cp cp nh 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 cp cp cp cp 1.9767 1.0239 0.0000
1.0 1 cp cp cp h 0.0000 2.5014 0.0000 0.0000 2.7147 0.0000
1.0 1 cp cp cp nh -9.9278 -5.3449 0.0000 -7.0296 -6.3611 0.0000
1.0 1 cp cp cp nn 0.0000 9.0901 0.0000 0.0000 -6.0882 0.0000
1.0 1 cp cp cp np 0.0000 8.5235 0.0000 0.0000 6.9465 0.0000
1.0 1 cp cp cp o 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000
1.0 1 cp cp cp op 0.0000 15.0720 0.0000 0.0000 22.8370 0.0000
2.2 9 cp cp cp si 0.0000 -5.5448 0.0000 0.0000 4.3281 0.0000
1.0 1 cp cp cp sp 0.0000 2.2824 0.0000 0.0000 4.7164 0.0000
1.0 1 h cp cp h 0.0000 2.4501 0.0000
1.0 1 h cp cp nh 0.0000 3.8936 0.0000 0.0000 2.6686 0.0000
1.0 1 h cp cp nn 0.0000 2.9813 0.0000 0.0000 0.2787 0.0000
1.0 1 h cp cp np 0.0000 2.6369 0.0000 0.0000 0.9126 0.0000
1.0 1 h cp cp o 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000
1.0 1 h cp cp op 0.0000 3.1723 0.0000 0.0000 -1.6882 0.0000
2.2 9 h cp cp si 0.0000 4.5914 0.0000 0.0000 1.1079 0.0000
1.0 1 h cp cp sp 0.0000 3.2082 0.0000 0.0000 2.4807 0.0000
1.0 1 nh cp cp nh 0.0000 23.0437 0.0000
1.0 1 nh cp cp np 0.0000 12.8485 0.0000 0.0000 7.4493 0.0000
1.0 1 np cp cp np 0.0000 16.0967 0.0000
1.0 1 np cp cp op 0.0000 0.9449 0.0000 0.0000 12.6989 0.0000
1.0 1 np cp cp sp 0.0000 2.3897 0.0000 0.0000 4.2033 0.0000
1.0 1 cp cp nh cp 25.2371 4.8848 0.0000 1.0949 6.1583 0.0000
1.0 1 cp cp nh h* 0.0000 2.3151 0.0000 0.0000 1.0530 0.0000
1.0 1 cp cp nh np 0.0000 28.9149 0.0000 0.0000 7.0823 0.0000
1.0 1 h cp nh cp 0.0000 1.2580 0.0000 0.0000 0.8392 0.0000
1.0 1 h cp nh h* 0.0000 -0.4946 0.0000 0.0000 1.6589 0.0000
1.0 1 h cp nh np 0.0000 2.2090 0.0000 0.0000 -1.1106 0.0000
1.0 1 nh cp nh cp 0.0000 28.8815 0.0000 0.0000 28.8729 0.0000
1.0 1 nh cp nh h* 0.0000 1.2639 0.0000 0.0000 3.5635 0.0000
1.0 1 np cp nh cp 0.0000 23.4288 0.0000 0.0000 38.8606 0.0000
1.0 1 np cp nh h* 0.0000 -0.2659 0.0000 0.0000 0.1553 0.0000
1.0 1 cp cp nn h* 0.0000 1.2616 0.0000 0.0000 0.7744 0.0000
1.0 1 np cp nn h* 0.0000 -1.7963 0.0000 0.0000 1.5019 0.0000
1.3 1 c cp np cp 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
1.0 1 cp cp np cp 0.0000 2.9321 0.0000 0.0000 4.1497 0.0000
1.0 1 cp cp np nh 0.0000 0.5148 0.0000 0.0000 12.1184 0.0000
1.0 1 cp cp np np 0.0000 11.9786 0.0000 0.0000 11.7559 0.0000
1.0 1 h cp np cp 0.0000 2.8755 0.0000 0.0000 -0.7484 0.0000
1.0 1 h cp np nh 0.0000 6.9505 0.0000 0.0000 -1.8868 0.0000
1.0 1 h cp np np 0.0000 3.8763 0.0000 0.0000 0.6485 0.0000
1.0 1 nh cp np cp 0.0000 6.1188 0.0000 0.0000 2.0666 0.0000
1.0 1 nn cp np cp 0.0000 5.6896 0.0000 0.0000 1.4949 0.0000
1.0 1 np cp np cp 0.0000 4.3346 0.0000 0.0000 5.6896 0.0000
1.0 1 op cp np cp 0.0000 11.8323 0.0000 0.0000 8.4649 0.0000
1.0 1 op cp np np 0.0000 7.3738 0.0000 0.0000 5.0348 0.0000
1.0 1 sp cp np cp 0.0000 22.0468 0.0000 0.0000 6.6427 0.0000
1.0 1 sp cp np np 0.0000 23.0599 0.0000 0.0000 3.3755 0.0000
1.0 1 cp cp o h* -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980
1.0 1 cp cp op cp 0.0000 35.3158 0.0000 0.0000 38.1416 0.0000
1.0 1 h cp op cp 0.0000 -2.4175 0.0000 0.0000 4.2906 0.0000
1.0 1 np cp op cp 0.0000 45.0848 0.0000 0.0000 43.8973 0.0000
2.2 9 cp cp si h 0.0000 0.0000 -0.2779 0.0000 0.0000 -0.1932
1.0 1 cp cp sp cp 0.0000 49.2187 0.0000 0.0000 45.7531 0.0000
1.0 1 h cp sp cp 0.0000 1.9309 0.0000 0.0000 6.2778 0.0000
1.0 1 np cp sp cp 0.0000 69.7354 0.0000 0.0000 59.0299 0.0000
1.1 1 nr cr n= c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
1.1 1 nr cr n=1 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
1.1 1 nr cr n=2 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
1.1 1 n= cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
1.1 1 n=1 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
1.1 1 n=2 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
1.0 1 cp nh np cp 0.0000 32.3549 0.0000 0.0000 27.2556 0.0000
1.0 1 h* nh np cp 0.0000 4.3989 0.0000 0.0000 0.5462 0.0000
1.0 1 cp np np cp 0.0000 8.9855 0.0000
1.0 1 c s s c -5.9573 3.1622 -1.3506
1.0 1 c s s h -2.6305 6.8180 -0.0319 -1.4706 3.8645 0.0227
1.0 1 h s s h -2.7059 3.6628 -0.2319
2.2 9 c si si h 0.0000 0.0000 0.0000 0.0000 0.0000 0.6090
2.2 9 h si si h 0.0000 0.0000 -0.2288
2.2 9 h si si si 0.0000 0.0000 0.6171 0.0000 0.0000 0.9809
#angle-angle-torsion_1 pcff
> E = K * (Theta - Theta0) * (Theta' - Theta0') * (Phi - Phi1(0))
!Ver Ref I J K L K(Ang,Ang,Tor)
!--- --- ----- ----- ----- ----- --------------
3.0 10 oah az oah hoa 5.5622
3.0 10 oas az oah hoa 1.2333
3.0 10 ob az oah hoa 4.4779
3.0 10 oah az oas sz 26.9482
3.0 10 oas az oas sz 47.7261
3.0 10 ob az oas sz 5.7883
3.0 10 oah az ob hb 1.8526
3.0 10 oah az ob sz -43.6531
3.0 10 oas az ob hb -5.6200
3.0 10 oas az ob sz -14.4662
1.0 1 c c c c -22.0450
1.0 1 c c c c- -34.6290
1.0 1 c c c c= -27.9127
1.0 1 c c c c=1 -27.9127
1.0 1 c c c c=2 -27.9127
1.0 1 c c c c_0 -20.3304
1.0 1 c c c c_1 -0.3801
1.0 1 c c c h -16.1640
1.0 1 c c c n -1.0631
1.0 1 c c c n+ -41.0718
1.1 1 c c c n= 0.0000
1.1 1 c c c n=1 0.0000
1.1 1 c c c n=2 0.0000
1.0 1 c c c na -27.3953
1.0 1 c c c o -29.0420
1.0 1 c c c s -26.7100
1.3 1 c- c c c_1 0.0000
1.3 1 c- c c cp 0.0000
1.0 1 c- c c h -15.6070
1.3 1 c- c c n 0.0000
1.0 1 c= c c c= -9.6558
1.0 1 c= c c c=1 -9.6558
1.0 1 c= c c c=2 -9.6558
1.0 1 c= c c h -18.3717
1.0 1 c=1 c c c=1 -9.6558
1.0 1 c=1 c c c=2 -9.6558
1.0 1 c=1 c c h -18.3717
1.0 1 c=2 c c c=2 -9.6558
1.0 1 c=2 c c h -18.3717
1.0 1 c_0 c c c_0 -4.2783
1.3 1 c_0 c c c_1 0.0000
1.0 1 c_0 c c h -14.3155
1.3 1 c_0 c c n 0.0000
1.0 1 c_0 c c o -32.4436
1.0 1 c_1 c c c_1 0.1398
1.3 1 c_1 c c cp 0.0000
1.0 1 c_1 c c h -5.3624
1.0 1 c_1 c c n 0.3510
1.3 1 c_1 c c o 0.0000
1.3 1 c_1 c c s 0.0000
1.3 1 cp c c h 0.0000
1.3 1 cp c c n 0.0000
1.0 1 h c c h -12.5640
1.0 1 h c c n -12.7974
1.0 1 h c c n+ -18.9263
1.1 1 h c c n= -27.5064
1.1 1 h c c n=1 -27.5064
1.1 1 h c c n=2 -27.5064
1.0 1 h c c na -15.7572
1.0 1 h c c nr -27.5064
1.0 1 h c c o -20.2006
1.0 1 h c c s -13.1026
1.3 1 n c c o 0.0000
1.3 1 n c c s 0.0000
1.0 1 na c c na -11.2307
1.0 1 o c c o -14.0484
1.0 1 s c c s -13.9674
1.0 1 c c c- o- -28.7420
1.0 1 h c c- o- -19.4570
1.3 1 n c c- o- 0.0000
1.0 1 c c c= c -2.1072
1.0 1 c c c= c= -20.3707
1.0 1 c c c= c=1 -20.3707
1.0 1 c c c= c=2 -20.3707
1.0 1 c c c= h -16.8993
1.0 1 c= c c= c= -20.1370
1.0 1 c= c c= c=1 -20.1370
1.0 1 c= c c= c=2 -20.1370
1.0 1 c= c c= h -8.3551
1.0 1 c=1 c c= c= -20.1370
1.0 1 c=1 c c= c=1 -20.1370
1.0 1 c=1 c c= c=2 -20.1370
1.0 1 c=1 c c= h -8.3551
1.0 1 c=2 c c= c= -20.1370
1.0 1 c=2 c c= c=1 -20.1370
1.0 1 c=2 c c= c=2 -20.1370
1.0 1 c=2 c c= h -8.3551
1.0 1 h c c= c -12.8653
1.0 1 h c c= c= -13.6826
1.0 1 h c c= c=1 -13.6826
1.0 1 h c c= c=2 -13.6826
1.0 1 h c c= h -10.9512
1.0 1 c c c=1 c -2.1072
1.0 1 c c c=1 c= -20.3707
1.0 1 c c c=1 c=1 -20.3707
1.0 1 c c c=1 c=2 -20.3707
1.0 1 c c c=1 h -16.8993
1.0 1 c= c c=1 c= -20.1370
1.0 1 c= c c=1 c=1 -20.1370
1.0 1 c= c c=1 c=2 -20.1370
1.0 1 c= c c=1 h -8.3551
1.0 1 c=1 c c=1 c= -20.1370
1.0 1 c=1 c c=1 c=1 -20.1370
1.0 1 c=1 c c=1 c=2 -20.1370
1.0 1 c=1 c c=1 h -8.3551
1.0 1 c=2 c c=1 c= -20.1370
1.0 1 c=2 c c=1 c=1 -20.1370
1.0 1 c=2 c c=1 c=2 -20.1370
1.0 1 c=2 c c=1 h -8.3551
1.0 1 h c c=1 c -12.8653
1.0 1 h c c=1 c= -13.6826
1.0 1 h c c=1 c=1 -13.6826
1.0 1 h c c=1 c=2 -13.6826
1.0 1 h c c=1 h -10.9512
1.0 1 c c c=2 c -2.1072
1.0 1 c c c=2 c= -20.3707
1.0 1 c c c=2 c=1 -20.3707
1.0 1 c c c=2 c=2 -20.3707
1.0 1 c c c=2 h -16.8993
1.0 1 c= c c=2 c= -20.1370
1.0 1 c= c c=2 c=1 -20.1370
1.0 1 c= c c=2 c=2 -20.1370
1.0 1 c= c c=2 h -8.3551
1.0 1 c=1 c c=2 c= -20.1370
1.0 1 c=1 c c=2 c=1 -20.1370
1.0 1 c=1 c c=2 c=2 -20.1370
1.0 1 c=1 c c=2 h -8.3551
1.0 1 c=2 c c=2 c= -20.1370
1.0 1 c=2 c c=2 c=1 -20.1370
1.0 1 c=2 c c=2 c=2 -20.1370
1.0 1 c=2 c c=2 h -8.3551
1.0 1 h c c=2 c -12.8653
1.0 1 h c c=2 c= -13.6826
1.0 1 h c c=2 c=1 -13.6826
1.0 1 h c c=2 c=2 -13.6826
1.0 1 h c c=2 h -10.9512
1.0 1 c c c_0 c -10.3309
1.0 1 c c c_0 h -9.8926
1.0 1 c c c_0 o -0.8819
1.0 1 c c c_0 o_1 -24.7000
1.0 1 h c c_0 c -12.8684
1.0 1 h c c_0 h -9.3256
1.0 1 h c c_0 o -13.9734
1.0 1 h c c_0 o_1 -23.1923
1.0 1 o c c_0 h -2.0131
1.0 1 o c c_0 o_1 -23.6140
1.0 1 c c c_1 n -5.4514
1.0 1 c c c_1 o_1 -8.0190
1.0 1 h c c_1 n -12.2417
1.0 1 h c c_1 o_1 -15.3496
1.0 1 n c c_1 n -1.7888
1.0 1 n c c_1 o_1 -6.5339
1.3 1 n+ c c_1 n 0.0000
1.3 1 n+ c c_1 o_1 0.0000
1.3 1 c c cp cp 0.0000
1.3 1 c c cp np 0.0000
1.0 1 h c cp cp -5.8888
1.3 1 h c cp np 0.0000
1.0 1 c c n c -1.7549
1.0 1 c c n c_1 -7.4314
1.0 1 c c n h* -4.6337
1.3 1 c- c n c_1 0.0000
1.3 1 c- c n h* 0.0000
1.0 1 c_1 c n c 0.1586
1.0 1 c_1 c n c_1 -9.2222
1.0 1 c_1 c n h* -0.9915
1.0 1 h c n c -12.2367
1.0 1 h c n c_1 -8.1335
1.0 1 h c n h* -6.6590
1.0 1 c c n+ c -18.1594
1.0 1 c c n+ h+ -15.9511
1.3 1 c_0 c n+ h+ 0.0000
1.3 1 c_1 c n+ h+ 0.0000
1.0 1 h c n+ c -14.0443
1.0 1 h c n+ h+ -9.0674
1.1 1 c c n= cr -28.6245
1.1 1 h c n= cr -8.0135
1.1 1 c c n=1 cr -28.6245
1.1 1 h c n=1 cr -8.0135
1.1 1 c c n=2 cr -28.6245
1.1 1 h c n=2 cr -8.0135
1.0 1 c c na c -24.3818
1.0 1 c c na h* -7.5499
1.0 1 h c na c -12.5567
1.0 1 h c na h* -10.4258
1.0 1 c c nr c+ -28.6245
1.0 1 c c nr h* -8.8981
1.0 1 h c nr c+ -8.0135
1.0 1 h c nr h* -9.6278
1.0 1 c c o c -19.0059
1.0 1 c c o c_0 -15.7082
1.0 1 c c o h* -12.1038
1.0 1 c_0 c o c_0 -4.2319
1.0 1 h c o c -16.4438
1.0 1 h c o c_0 -13.1500
1.0 1 h c o h* -10.5093
1.0 1 c c s c -32.8949
1.0 1 c c s h -28.1728
1.0 1 c c s s -24.3566
1.0 1 h c s c -26.4900
1.0 1 h c s h -18.6334
1.0 1 h c s s -19.9315
1.0 1 s c s c -16.2487
1.0 1 s c s h -7.5707
2.2 9 h c si c -17.5802
2.2 9 h c si h -12.9341
2.2 9 h c si si -13.3679
1.0 1 nr c+ nr c -14.5350
1.0 1 nr c+ nr h* -4.4896
1.0 1 c c= c= c -5.5205
1.0 1 c c= c= h -7.6912
1.0 1 h c= c= h -7.0058
1.0 1 c c= c=1 c -5.5205
1.0 1 c c= c=1 h -7.6912
1.0 1 h c= c=1 c -7.6912
1.0 1 h c= c=1 h -7.0058
1.0 1 c c= c=2 c -5.5205
1.0 1 c c= c=2 h -7.6912
1.0 1 h c= c=2 c -7.6912
1.0 1 h c= c=2 h -7.0058
1.0 1 c c=1 c=1 h -7.6912
1.0 1 c c=1 c=2 h -7.6912
1.0 1 h c=1 c=2 c -7.6912
1.0 1 c c=2 c=2 h -7.6912
1.0 1 c c_0 o c -12.2070
1.0 1 c c_0 o h* -10.5663
1.0 1 h c_0 o c -9.5860
1.0 1 h c_0 o h* -6.2388
1.0 1 o_1 c_0 o c -32.9368
1.0 1 o_1 c_0 o h* -16.1882
1.0 1 c c_1 n c -6.5335
1.0 1 c c_1 n h* -1.3234
1.0 1 h c_1 n c -5.5930
1.0 1 h c_1 n c_1 -0.7515
1.0 1 h c_1 n h* -5.3514
1.0 1 n c_1 n h* -1.5159
1.0 1 o_1 c_1 n c -15.5547
1.0 1 o_1 c_1 n c_1 -3.3556
1.0 1 o_1 c_1 n h* -7.3186
1.0 1 c cp cp cp -14.4097
1.0 1 c cp cp h 4.4444
1.3 1 c cp cp nh 0.0000
1.0 1 cp cp cp cp 0.0000
1.0 1 cp cp cp h -4.8141
1.0 1 cp cp cp nh 0.0000
1.0 1 cp cp cp nn 0.0000
1.0 1 cp cp cp np 0.0000
1.0 1 cp cp cp o -21.0247
1.0 1 cp cp cp op 0.0000
2.2 9 cp cp cp si 0.0000
1.0 1 cp cp cp sp 0.0000
1.0 1 h cp cp h 0.3598
1.0 1 h cp cp nh -1.3637
1.0 1 h cp cp nn 0.0000
1.0 1 h cp cp np -7.3709
1.0 1 h cp cp o 4.2296
1.0 1 h cp cp op -6.0317
2.2 9 h cp cp si 0.0000
1.0 1 h cp cp sp -8.2210
1.0 1 nh cp cp nh 0.0000
1.0 1 nh cp cp np 0.0000
1.0 1 np cp cp np 0.0000
1.0 1 np cp cp op 0.0000
1.0 1 np cp cp sp 0.0000
1.0 1 cp cp nh cp 0.0000
1.0 1 cp cp nh h* 0.1778
1.0 1 cp cp nh np 0.0000
1.0 1 h cp nh cp -2.3617
1.0 1 h cp nh h* -1.9416
1.0 1 h cp nh np 9.7176
1.0 1 nh cp nh cp 0.0000
1.0 1 nh cp nh h* -0.3671
1.0 1 np cp nh cp 0.0000
1.0 1 np cp nh h* -5.3541
1.0 1 cp cp nn h* -7.1755
1.0 1 np cp nn h* -8.0600
1.3 1 c cp np cp 0.0000
1.0 1 cp cp np cp 0.0000
1.0 1 cp cp np nh 0.0000
1.0 1 cp cp np np 0.0000
1.0 1 h cp np cp -8.7021
1.0 1 h cp np nh -8.1940
1.0 1 h cp np np -8.7693
1.0 1 nh cp np cp 0.0000
1.0 1 nn cp np cp 0.0000
1.0 1 np cp np cp 0.0000
1.0 1 op cp np cp 0.0000
1.0 1 op cp np np 0.0000
1.0 1 sp cp np cp 0.0000
1.0 1 sp cp np np 0.0000
1.0 1 cp cp o h* -4.6072
1.0 1 cp cp op cp 0.0000
1.0 1 h cp op cp -13.3085
1.0 1 np cp op cp 0.0000
2.2 9 cp cp si h 0.0000
1.0 1 cp cp sp cp 0.0000
1.0 1 h cp sp cp -12.4136
1.0 1 np cp sp cp 0.0000
1.1 1 nr cr n= c -14.5350
1.1 1 nr cr n=1 c -14.5350
1.1 1 nr cr n=2 c -14.5350
1.1 1 n= cr nr h* -4.4896
1.1 1 n=1 cr nr h* -4.4896
1.1 1 n=2 cr nr h* -4.4896
1.0 1 cp nh np cp 0.0000
1.0 1 h* nh np cp 5.3945
1.0 1 cp np np cp 0.0000
3.0 10 az oas sz oas 47.7261
3.0 10 az oas sz osh 3.0141
3.0 10 az oas sz oss 40.5387
3.0 10 az ob sz osh 32.7202
3.0 10 az ob sz oss -12.9867
3.0 10 hb ob sz osh -29.1724
3.0 10 hb ob sz oss 0.0000
3.0 10 hos osh sz oas 0.0000
3.0 10 hos osh sz ob -8.3930
3.0 10 hos osh sz osh 5.0402
3.0 10 hos osh sz oss 0.0000
3.0 10 sz oss sz oas -13.1383
3.0 10 sz oss sz ob 15.9000
3.0 10 sz oss sz osh 4.3761
3.0 10 sz oss sz oss 5.7889
1.0 1 c s s c -16.7205
1.0 1 c s s h -28.2282
1.0 1 h s s h -20.9653
2.2 9 c si si h -16.9141
2.2 9 h si si h -10.8232
2.2 9 h si si si -12.2861
#torsion-torsion_1 pcff
> E = F * cos(phi) * cos(phi') }
!Ver Ref I J K L M K(Phi,Phi')
!--- --- ----- ----- ----- ----- ----- -----------
#templates pcff
! mcff_templates
! Template file of potential type assignment templates for the mcff
! forcefield (March-1995)
!
type: ?
! anything
template: (>*)
end_type
type: lp
!lone pair
template: (>L (-*))
end_type
type:c
! generic SP3 carbon
template: (>C)
atom_test:1
hybridization:SP3
end_test
end_type
type: c3
! sp3 carbon with 3 h's 1 heavy
template: (>C(-H)(-H)(-H)(-*))
atom_test:5
disallowed_elements:H
end_test
end_type
type:c2
! sp3 carbon with 2 H's, 2 Heavy's
template:(>C(-H)(-H)(-*)(-*))
atom_test:4
disallowed_elements:H
end_test
atom_test:5
disallowed_elements:H
end_test
end_type
type:co
! sp3 carbon in acetals
template:(>C(-O)(-O)(-*)(-*))
end_type
type:coh
! sp3 carbon in acetals with hydrogen
template:(>C(-O)(-O)(-H)(-*))
end_type
type: c1
! sp3 carbon with 1 H 3 heavies
template: (>C(-H)(-*)(-*)(-*))
atom_test:3
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
atom_test:5
disallowed_elements:H
end_test
end_type
type: c3m
! sp3 carbon in 3-membered ring
template: (>C)
atom_test:1
hybridization:SP3
ring:PLANAR(3)
aromaticity:NON_AROMATIC
end_test
end_type
type: c4m
! sp3 carbon in 4-membered ring
template: (>C)
atom_test:1
hybridization:SP3
ring:NON_PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type: c4m
! sp3 carbon in 4-membered ring
template: (>C)
atom_test:1
hybridization:SP3
ring:PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type: c3h
! sp3 carbon in 3-membered ring with hydrogens
template: (>C(-H))
atom_test:1
hybridization:SP3
ring:PLANAR(3)
aromaticity:NON_AROMATIC
end_test
end_type
type: c4h
! sp3 carbon in 4-membered ring with hydrogens
template: (>C(-H))
atom_test:1
hybridization:SP3
ring:NON_PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type: c4h
! sp3 carbon in 4-membered ring
template: (>C(-H))
atom_test:1
hybridization:SP3
ring:PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type:c_a
!general amino acid alpha carbon (sp3)
template: (>C(-N(-*))(-C[~O])(~*)(~*))
end_type
type: cg
! sp3 alpha carbon in glycine
template: (>C(-H)(-H)(-C[~O])(-N(-H)))
end_type
type: c=2
! non aromatic doubly bonded carbon
template: (>C(=*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=
! non aromatic end doubly bonded carbon
template: (>C(=*)(-*)(-N(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: c=
! non aromatic end doubly bonded carbon
template: (>C(=*)(-N(-*)(-*))(-N(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
end_type
type: c=
! non aromatic end doubly bonded carbon
template: (>C(=*)(-N(-*)(-*))(-C(-*)(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
end_type
type: c=
! non aromatic end doubly bonded carbon
template: (>C(=*)(-*)(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
disallowed_elements:N,C
end_test
atom_test:4
disallowed_elements:N,C
end_test
end_type
type: c=
! non aromatic end doubly bonded carbon
template: (>C(=*)(-*)(-C))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
disallowed_elements:N,C
end_test
atom_test:4
hybridization:SP3
end_test
end_type
type: c=
! non aromatic end doubly bonded carbon
template: (>C(=*)(-C)(-C))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
hybridization:SP3
end_test
atom_test:4
hybridization:SP3
end_test
end_type
type: c=1
! non aromatic, next to end doubly bonded carbon
template: (>C(=C(-*)(-N(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: c=1
! non aromatic, next to end doubly bonded carbon
template:(>C(=C(-N(-*)(-*))(-N(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=1
! non aromatic, next to end doubly bonded carbon
template:(>C(=C(-N(-*)(-*))(-C(-*)(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=1
! non aromatic, next to end doubly bonded carbon
template:(>C(=C(-*)(-*))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
atom_test:4
disallowed_elements:N,C
end_test
end_type
type: c=1
! non aromatic, next to end doubly bonded carbon
template:(>C(=C(-C)(-*))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
hybridization:SP3
end_test
atom_test:4
disallowed_elements:N,C
end_test
end_type
type: c=1
! non aromatic, next to end doubly bonded carbon
template:(>C(=C(-C)(-C))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
hybridization:SP3
end_test
atom_test:4
hybridization:SP3
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C[=N(-N(-*)(-*))](-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C[=N(-C(-*)(-*)(-*))](-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C[=N(-*)](-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C(=N(-N(-*)(-*))(-N(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C(=N(-C(-*)(-*)(-*))(-C(-*)(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C(=N(-C(-*)(-*)(-*))(-N(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C(=N(-*)(-*))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
atom_test:4
disallowed_elements:N,C
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C(=N(-*)(-N(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C(=N(-*)(-C(-*)(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type:cp
! SP2 aromatic carbon with partial double bond
template:(>C)
atom_test:1
hybridization: SP2
aromaticity:AROMATIC
end_test
end_type
type:cp
! This is used for aromatic carbons that fail the aromaticity test because
! the current ring checker is to lame to figure on a ring with more than
! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict
! with the above 'cp' definition. This can be removed when the ring checker
! is made more robust.
template: [>C(-*)(:*)(:*)]
atom_test:1
hybridization:SP2
aromaticity:NON_AROMATIC
end_test
end_type
type: c5
! Sp2 aromatic carbon in 5-membered ring
template:(>C)
atom_test:1
hybridization:SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
end_type
type:ci
! sp2 aromatic carbon in charged imidazole ring (His+)
template: (>C(:N(-H)(:C))(:N(-H)(:C)))
atom_test:1
hybridization:SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
atom_test:2
hybridization:SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
atom_test:4
hybridization: SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
atom_test:5
hybridization:SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
atom_test:6
hybridization: SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
atom_test:7
hybridization: SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
end_type
type: ci
! Carbon in charged imidazole ring
template:(>C(=N(-C(=C(-N)))(-H)))
atom_test:1
ring:PLANAR(5)
end_test
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:5
ring:PLANAR(5)
end_test
end_type
type: ci
! Carbon in charged imidazole ring
template:(>C(-N(-C(=N(-H)(-C)))))
atom_test:1
ring:PLANAR(5)
end_test
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:6
ring:PLANAR(5)
end_test
end_type
type: ci
! Carbon in charged imidazole ring
template:(>C(=C(-N(-C(=N(-C)(-H))))))
atom_test:1
ring:PLANAR(5)
end_test
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:5
ring:PLANAR(5)
end_test
atom_test:6
ring:PLANAR(5)
end_test
end_type
type: cs
! SP2 aromatic carbon in 5 membered ring next to S
template:(>C(~S))
atom_test:1
hybridization:SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
atom_test:2
hybridization:SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
end_type
type: cr
! c in neutral arginine
template: (>C (=N(-*)) (-N(-H)(-H)) (-N(-H)(-H)) )
end_type
type: c+
! c in guanidinium group
template: (>C (=N(-*)(-*)) (-N(-H)(-H)) (-N(-H)(-H)) )
end_type
type: c+
! c in guanidinium group
template: (>C (:N(-*)(-*)) (:N(-H)(-H)) (:N(-H)(-H)) )
end_type
type: c-
! c in charged carboxylate
template: [>C[:O][:O](-*)]
end_type
type: c-
! c in charged carboxylate
! How do we indicate that the second O has nothing bonded to it ?
! what makes it not match COOH ?
template: [>C[=O][-O](-*)]
end_type
type: ct
! sp carbon involved in a triple bond
template: (>C(#*))
end_type
type: na
! sp3 nitrogen in amines
template: (>N (-*)(-*)(-*))
atom_test:1
hybridization:SP3
end_test
end_type
type: n+
! sp3 nitrogen in protonated amines
template: (>N(-H)(-*)(-*)(-*))
atom_test:1
hybridization:SP3
end_test
end_type
type: n4
! sp3 nitrogen with 4 substituents
template: (>N(-*)(-*)(-*)(-*))
atom_test:1
hybridization:SP3
end_test
atom_test:2
disallowed_elements:H
end_test
atom_test:3
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
atom_test:5
disallowed_elements:H
end_test
end_type
type: nb
! sp2 nitrogen in aromatic amines
template: (>N(~C)(-*)(-*))
atom_test: 1
hybridization: SP2
Aromaticity:NON_AROMATIC
end_test
atom_test: 2
hybridization: SP2
Aromaticity: AROMATIC
end_test
end_type
type: nb
! sp2 nitrogen in aromatic amines
template: (>N(~C(:*)(:*))(-*)(-*))
atom_test: 1
hybridization: SP2
Aromaticity:NON_AROMATIC
end_test
atom_test:2
hybridization: SP2
Aromaticity:NON_AROMATIC
end_test
end_type
type: n
! generic sp2 nitrogen (in amids))
template: (>N(-*))
atom_test: 1
hybridization: SP2
aromaticity: NON_AROMATIC
end_test
end_type
type: n3m
! sp3 nitrogen in 3- membered ring
template: (>N(-*)(-*)(-*))
atom_test: 1
hybridization: SP3
aromaticity: NON_AROMATIC
ring:PLANAR(3)
end_test
end_type
type: n4m
! sp3 nitrogen in 4- membered ring
template: (>N(-*)(-*)(-*))
atom_test: 1
hybridization: SP3
aromaticity: NON_AROMATIC
ring:PLANAR(4)
end_test
end_type
type: n4m
! sp3 nitrogen in 4- membered ring
template: (>N(-*)(-*)(-*))
atom_test: 1
hybridization: SP3
aromaticity: NON_AROMATIC
ring:NON_PLANAR(4)
end_test
end_type
type: n3n
! sp2 nitrogen in 3- membered ring
template: (>N(~*)(-*)(-*))
atom_test: 1
hybridization: SP2
aromaticity: NON_AROMATIC
ring:PLANAR(3)
end_test
end_type
type: n4n
! sp2 nitrogen in 3- membered ring
template: (>N(~*)(-*)(-*))
atom_test: 1
hybridization: SP2
aromaticity: NON_AROMATIC
ring:PLANAR(4)
end_test
end_type
type: n4n
! sp2 itrogen in 4- membered ring
template: (>N(~*)(-*)(-*))
atom_test: 1
hybridization: SP2
aromaticity: NON_AROMATIC
ring:NON_PLANAR(4)
end_test
end_type
type: np
! sp2 nitrogen in 5- or 6- membered ring
! not bonded to hydrogen
template: [>N(~*)(~*)]
atom_test:1
hybridization:SP2
aromaticity:AROMATIC
end_test
atom_test:2
disallowed_elements:P H
end_test
atom_test:3
disallowed_elements:P H
end_test
end_type
type: np
! sp2 nitrogen in 5- or 6- membered ring
! not bonded to hydrogen
template: [>N(:*)(:*)]
atom_test:1
hybridization: SP2
aromaticity:NON_AROMATIC
end_test
atom_test:2
hybridization: SP2
aromaticity:NON_AROMATIC
disallowed_elements:P H
end_test
atom_test:3
hybridization: SP2
aromaticity:NON_AROMATIC
disallowed_elements:P H
end_test
end_type
type: npc
! sp2 nitrogen in 5- or 6- membered ring
! bonded to a heavy atom
template: [>N(~*)(~*)(~*)]
atom_test:1
hybridization:SP2
aromaticity:AROMATIC
end_test
atom_test:2
disallowed_elements:H
end_test
atom_test:3
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
end_type
type: npc
! sp2 nitrogen in 5- or 6- membered ring
! bonded to a heavy atom
template: [>N(:*)(:*)(~*)]
atom_test:1
hybridization: SP2
aromaticity:NON_AROMATIC
end_test
atom_test:2
hybridization: SP2
aromaticity:NON_AROMATIC
disallowed_elements:H
end_test
atom_test:3
hybridization: SP2
aromaticity:NON_AROMATIC
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
end_type
type: nh
! sp2 nitrogen in 5-or 6- membered ring
! with hydrogen attached
template: (>N(-H))
atom_test: 1
hybridization: SP2
aromaticity: AROMATIC
end_test
end_type
type: nh+
! protonated nitrogen in 6- membered ring
! with hydrogen attached
template: (>N(-H))
atom_test: 1
hybridization: SP2
aromaticity: AROMATIC
ring:PLANAR(6)
end_test
end_type
type: nho
! sp2 nitrogen in 6- membered ring
! next to a carbonyl group and with a hydrogen
! attached
template: (>N(~C[=O])(-H))
atom_test: 1
hybridization: SP2
aromaticity: AROMATIC
ring:PLANAR(6)
end_test
end_type
type: nho
! sp2 nitrogen in 6- membered ring
! next to a carbonyl group and with a hydrogen
! attached
template: (>N(~C[:O])(-H))
atom_test: 1
hybridization: SP2
aromaticity: AROMATIC
ring:PLANAR(6)
end_test
end_type
type: n2
!sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
template: (>N(-H)(-H)(-C(=N(-*))(-N(-H)(-H))))
atom_test: 1
aromaticity: NON_AROMATIC
hybridization:SP2
end_test
end_type
type: n=2
! sp2 nitrogen in neutral arginine (double bond)
template: (>N(=*))
atom_test: 1
hybridization:SP2
aromaticity:NON_AROMATIC
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: [>N(=*)(-N(-*)(-*))]
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: [>N(=*)(-C(-*)(-*)(-*))]
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: [>N(=*)(-*)]
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: (>N(=*)(-N(-*)(-*))(-N(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: (>N(=*)(-C(-*)(-*)(-*))(-C(-*)(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: (>N(=*)(-C(-*)(-*)(-*))(-N(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: (>N(=*)(-*)(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
disallowed_elements:N,C
end_test
atom_test:4
disallowed_elements:N,C
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: (>N(=*)(-*)(-N(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: (>N(=*)(-*)(-C(-*)(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: n=
! phosphazene nitrogen
template: [>N(:P)(:P)]
end_type
type: n=1
! non aromatic, next to end doubly bonded carbon
template: (>N(=C(-*)(-N(-*)(-*))))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: n=1
! non aromatic, next to end doubly bonded carbon
template:(>N(=C(-N(-*)(-*))(-N(-*)(-*))))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: n=1
! non aromatic, next to end doubly bonded carbon
template:(>N(=C(-N(-*)(-*))(-C(-*)(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: n=1
! non aromatic, next to end doubly bonded carbon
template:(>N(=C(-*)(-*))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
atom_test:4
disallowed_elements:N,C
end_test
end_type
type: n=1
! non aromatic, next to end doubly bonded carbon
template:(>N(=C(-C)(-*))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
hybridization:SP3
end_test
atom_test:4
disallowed_elements:N,C
end_test
end_type
type: n=1
! non aromatic, next to end doubly bonded carbon
template:(>N(=C(-C)(-C))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
hybridization:SP3
end_test
atom_test:4
hybridization:SP3
end_test
end_type
type: n=1
! non aromatic nitrogen doubly bonded to an end nitrogen
template: (>N(=N(-N(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: n=1
! non aromatic nitrogen doubly bonded to an end nitrogen
template: (>N(=N(-C(-*)(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: n=1
! non aromatic nitrogen doubly bonded to an end nitrogen
template: (>N(=N(-*))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: n1
!sp2 nitrogen in charged arginine
template: (>N(-*)(-*)(=C(-N(-H)(-H))(-N(-H)(-H))))
atom_test:1
hybridization:SP2
aromaticity:NON_AROMATIC
end_test
end_type
type: ni
! Nitrogen in charged imidazole ring
template:(>N(-H)(:C)(:C(:N(-H))))
atom_test:1
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:5
ring:PLANAR(5)
end_test
end_type
type: ni
! Nitrogen in charged imidazole ring
template:[>N(=C(-N(-C(=C))))(-H)(-C)]
atom_test:1
ring:PLANAR(5)
end_test
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:5
ring:PLANAR(5)
end_test
atom_test:7
ring:PLANAR(5)
end_test
end_type
type: ni
! Nitrogen in charged imidazole ring
template:(>N(-C(=C(-N(=C)(-H))))(-C)(-*))
atom_test:1
ring:PLANAR(5)
end_test
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:5
ring:PLANAR(5)
end_test
atom_test:7
ring:PLANAR(5)
end_test
end_type
type:nt
! sp nitrogen involved in a triple bond
template:(>N(#*))
end_type
type:nz
! sp nitrogen in N2
template:[>N[#N]]
end_type
type:o
! generic SP3 oxygen in alcohol, ether,or acid group
template (>O)
atom_test:1
end_test
end_type
type oh
! oxygen bonded to hydrogen
template: (>O(-H)(-*))
end_type
type:oc
! SP3 oxygen in ether or acetals
template (>O(-C)(-C))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type:oe
! SP3 oxygen in ester
template (>O(-C(=O))(-C))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type:oe
! SP3 oxygen in ester
template (>O(:C[:O])(-C))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type:o3e
! SP3 oxygen in three membered ring
template (>O(-C)(-C))
atom_test:1
ring:PLANAR(3)
aromaticity:NON_AROMATIC
end_test
end_type
type:o4e
! SP3 oxygen in non-planar four membered ring
template (>O(-C)(-C))
atom_test:1
ring:NON_PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type:o4e
! SP3 oxygen in planar four memberedd ring
template (>O(-C)(-C))
atom_test:1
ring:PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type: o=
! oxygen double bonded to O, N,C,S,P
template: (>O(=*))
atom_test:2
allowed_elements: O,N,C,S,P
end_test
end_type
type: o-
! partial double oxygen bonded to something then bonded to
! another partial double oxygen
template: [>O(:*[:O])]
atom_test:2
allowed_elements: C,P
end_test
end_type
type: o-
! double bonded oxygen in charged carboxylate COO-
! or charged phosphate POO-
template: [>O(=*[-O])]
atom_test:2
allowed_elements: C,P
end_test
end_type
type: o-
! single bonded oxygen in charged carboxylate COO-
! or charged phosphate POO-
template: [>O[-*[=O]]]
atom_test:2
allowed_elements: C,P
end_test
end_type
type: op
! SP2 aromatic in 5 membered ring
template:(>O)
atom_test:1
hybridization: SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
end_type
type: op
! SP2 aromatic in 5 membered ring
template:(>O(:*)(:*))
atom_test:1
hybridization:SP2
aromaticity:NON_AROMATIC
ring:PLANAR(5)
end_test
end_type
type: o*
!oxygen in water
template (>O(-H)(-H))
end_type
type:h
! generic hydrogen
template: (>H (-*) )
atom_test:2
allowed_elements:C,Si,H
end_test
end_type
type:hc
! hydrogen bonded to carbon
template: (>H (-C) )
end_type
type:hs
! hydrogen bonded to sulfur
template: (>H (-S) )
end_type
type:hsi
! hydrogen bonded to silicon
template: (>H (-Si) )
end_type
type:hp
! hydrogen bonded to phosphorus
template: (>H (-P) )
end_type
type:h*
! hydrogen bonded to fluorine, nitrogen, Oxygen
template: (>H(-*))
atom_test:2
allowed_elements:O,N,F
end_test
end_type
type:ho
! hydrogen bonded to oxygen
template: (>H(-O))
end_type
type: hi
! Hydrogen in charged imidazole ring
template:(>H(-N(:C)(:C(:N(-*)))))
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:5
ring:PLANAR(5)
end_test
end_type
type: hi
! Hydrogen in charged imidazole ring
template:(>H(-N(=C(-N(-H)(-C(=C))))(-C)))
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:6
ring:PLANAR(5)
end_test
atom_test:7
ring:PLANAR(5)
end_test
atom_test:8
ring:PLANAR(5)
end_test
end_type
type: hi
! Hydrogen in charged imidazole ring
template:(>H(-N(-C(=C(-N(=C)(-H))))(-C)))
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:5
ring:PLANAR(5)
end_test
atom_test:6
ring:PLANAR(5)
end_test
atom_test:8
ring:PLANAR(5)
end_test
end_type
type:hw
! hydrogen in water
template: (>H(-O(-H)))
end_type
type:hn
! hydrogen bonded to nitrogen
template: (>H (-N) )
end_type
type:h+
! charged hydrogen in cations
template: (>H (-N(-*)(-*)(-*)) )
end_type
type:dw
! deuterium in heivy water
template: (>D(-O(-D)))
end_type
type:s
! sp3 sulfur
template: (>S)
end_type
type:sc
! sp3 sulfur in methionines (C-S-C) group
template: (>S(-C)(-C))
end_type
type:s3e
! sulfur in three membered ring
template (>S(-C)(-C))
atom_test:1
ring:PLANAR(3)
aromaticity:NON_AROMATIC
end_test
end_type
type:s4e
! sulfur in four membered ring
template (>S(-C)(-C))
atom_test:1
ring:PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type:s4e
! sulfur in three membered ring
template (>S(-C)(-C))
atom_test:1
ring:NON_PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type:s1
! sp3 sulfur involved in (S-S) group of disulfides
template: (>S(-S))
end_type
type:sh
! sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine)
template: (>S(-H)(-*))
atom_test:3
disallowed_elements:S
end_test
end_type
type: sp
! sulfur in an aromatic ring (e.g. thiophene)
template: (>S)
atom_test:1
aromaticity: AROMATIC
hybridization:SP2
ring: PLANAR(5)
end_test
end_type
type: sp
! sulfur in an aromatic ring (e.g. thiophene)
template: (>S(:*)(:*))
atom_test:1
hybridization:SP2
aromaticity:NON_AROMATIC
ring: PLANAR(5)
end_test
end_type
type: s'
! S in thioketone group
template: (>S(=*))
atom_test:2
allowed_elements: C,P,N,O
end_test
end_type
type: sf
! S in sulfonate group
template: (>S(=O)(=O)(-*)(-*))
atom_test:1
hybridization:SP3
aromaticity:NON_AROMATIC
end_test
atom_test:4
disallowed_elements:S
end_test
atom_test:5
disallowed_elements:S
end_test
end_type
type: s-
! partial double sulfur bonded to something then bonded to
! another partial double oxygen or sulfur
template: [>S(:*[:*])]
atom_test:2
allowed_elements: C,P
end_test
atom_test:3
allowed_elements: O,S
end_test
end_type
type: s-
! double bonded sulfur in charged phosphate PSS- or PSO-
template: [>S(=*[-*])]
atom_test:2
allowed_elements: C,P
end_test
atom_test:3
allowed_elements: O,S
end_test
end_type
type: s-
! single bonded sulfur in charged phosfur PSS- or PSO-
template: [>S[-*[=*]]]
atom_test:2
allowed_elements: C,P
end_test
atom_test:3
allowed_elements: O,S
end_test
end_type
type: ca+
! calcium ion
template: [>Ca]
end_type
type: f
!fluorine atom
template: (>F (-*))
end_type
type: cl
!chlorine atom
template: (>Cl (-*))
end_type
type: Cl
!chlorine ion
template: [>Cl]
end_type
type: br
!bromine atom
template: (>Br (-*))
end_type
type: Br
!bromine ion
template: [>Br]
end_type
type: i
!iodine atom
template: (>I (-*))
end_type
type: p
! General phosphorous atom
template: (>P)
end_type
type: p=
! phopsphorous with double bond
template: [>P (=*) (-*) (-*) (-*)]
atom_test: 2
allowed_elements: O,S,N
end_test
end_type
type: p=
! phopsphorous with double bond
template: [>P (:N) (:N) (-*) (-*)]
end_type
type: si
!silicon atom
template: (>Si)
end_type
!
! THE FOLLOWING DEFINITIONS ARE TAKEN FROM PFF
!
type: o_1
! carbonyl oxygen
template: (>O (=C(~*)(~*)) )
end_type
type: oo
! carbonyl oxygen of carbonates
template: (>O (=C(-O)(-O)) )
end_type
type: o_2
! ester oxygen
template: (>O (-C (=O)) (-*))
atom_test: 4
allowed_elements: C, H
end_test
end_type
type: oz
! ester oxygen in carbonate
template: (>O (-C (=O)(-O)) (-*))
atom_test: 5
allowed_elements: C, H
end_test
end_type
type:c_0
! aldehydes and ketones carbonyl carbon
template: (>C (=O) (-*) (-*))
atom_test:1
hybridization:sp2
end_test
atom_test:2
allowed_elements: O,S
end_test
atom_test:3
allowed_elements: C, H
end_test
atom_test:4
allowed_elements: C, H
end_test
end_type
type:c_1
! amide, acid and ester carbonyl carbon
template: (>C (=O) (~*) (~*))
atom_test:1
hybridization:sp2
end_test
atom_test:2
allowed_elements: O,S
end_test
atom_test:3
allowed_elements: C, H
end_test
atom_test:4
allowed_elements: O, N
end_test
end_type
type:c_2
! carbamate, urea carbonyl carbon
template: (>C (=O) (~*) (~*))
atom_test:1
hybridization:sp2
end_test
atom_test:3
allowed_elements: N
end_test
atom_test:4
allowed_elements: O, N
end_test
end_type
type:cz
! carbonate carbonyl carbon
template: (>C (=O) (-O) (-O))
atom_test:1
hybridization:sp2
end_test
end_type
type: n_2
! nitrogen in carbamate
template: (>N (~C(=O)) (-H) (~*))
atom_test: 1
aromaticity:NON_AROMATIC
end_test
atom_test: 5
allowed_elements: C, H
end_test
end_type
type:hn2
! hydrogen bonded to nitrogen
template: (>H (-N (~C(=O)(-*)) (~*)))
atom_test: 2
aromaticity:NON_AROMATIC
end_test
atom_test: 5
allowed_elements: O, N, C, H
end_test
atom_test: 6
allowed_elements: C, H
end_test
end_type
type:ho2
! hydroxyl hydrogen
template: (>H (-O (-C(=O)) ) )
end_type
type: osi
! oxygen in siloxane
template: (>O (-Si) (-*) )
atom_test: 3
allowed_elements: Si, H
end_test
end_type
type: sio
! siloxane silicon
template: (>SI (-O) (-*) (-*) (-*) )
atom_test: 3
allowed_elements: O, C, H
end_test
atom_test: 4
allowed_elements: O, C, H
end_test
atom_test: 5
allowed_elements: O, C, H
end_test
end_type
type: he
! Helium
template: (>He)
end_type
type: ne
! Neon atom
template: (>Ne)
end_type
type: ar
! Argon atom
template: (>Ar)
end_type
type: kr
! Krypton atom
template: (>Kr)
end_type
type: xe
! Xenon atom
template: (>Xe)
end_type
type: sz
! silicon atom in zeolites (SiO4 tetrahedron)
template: (>Si(-O)(-O)(-O)(-O))
end_type
type: az
! aluminium atom in zeolites (AlO4 tetrahedron)
template: (>Al(-O)(-O)(-O)(-O))
end_type
type:ob
! oxygen in a Al-(OH)-Si bridge
template: [>O(-Al)(-Si)(-H)]
end_type
type:oas
! oxygen in an Al-O-Si bridge
template: [>O(-Al)(-Si)]
end_type
type:oss
! oxygen in a Si-O-Si bridge
template: [>O(-Si(-O)(-O)(-O))(-Si(-O)(-O)(-O))]
end_type
type:osh
! oxygen in silanol groups
template: [>O(-Si(-O)(-O)(-O))(-H)]
end_type
type:oah
! oxygen in AlOH groups
template: [>O(-Al)(-H)]
end_type
type:hos
! hydrogen in silanol groups
template: (>H [-O(-Si(-O)(-O)(-O))] )
end_type
type:hoa
! hydrogen in AlOH groups
template: (>H [-O(-Al)] )
end_type
type:hb
! hydrogen in bridging OH groups
template: (>H [-O(-Al)(-Si)] )
end_type
type: Al
! Aluminium Metal
template: (>Al)
end_type
type: Na
! Sodium Metal
template: (>Na)
end_type
type: Pt
! Platinum Metal
template: (>Pt)
end_type
type: Pd
! Palladium Metal
template: (>Pd)
end_type
type: Au
! Gold Metal
template: (>Au)
end_type
type: Ag
! Silver Metal
template: (>Ag)
end_type
type: Sn
! Tin Metal
template: (>Sn)
end_type
type: K
! Potassium Metal
template: (>K)
end_type
type: Li
! Lithium Metal
template: (>Li)
end_type
type: Mo
! Molybdenum Metal
template: (>Mo)
end_type
type: Fe
! Iron Metal
template: (>Fe)
end_type
type: W
! Tungsten Metal
template: (>W)
end_type
type: Ni
! Nickel Metal
template: (>Ni)
end_type
type: Cr
! Chromium Metal
template: (>Cr)
end_type
type: Cu
! Copper Metal
template: (>Cu)
end_type
type: Pb
! Lead Metal
template: (>Pb)
end_type
precedence:
(?
(h(hsi)(hc))
(hs)
(hp)
(h*(ho(hw)(ho2)(hos)(hoa)(hb))(hn(hn2)(h+(hi))(hi)))
(cp(c5(ci(c_0)(c_1)(c_2)(cz))(c_0)(c_1)(c_2)(cz)(cs(c_0)(c_1)(c_2)(cz)))(c_0)(c_1)(c_2)(cz)(c-))
(c=2(ci(c_0)(c_1)(c_2)(cz))(c_0)(c_1)(c_2)(cz)(c-) (cr(c+))) (cr(c+)) (c+)
(c=2(c=1(c=(cr(c+))))(c=(cr(c+)))(cr(c+)))
(c_0)(c_1)(c_2)(cz)(c-)(ct)(ci)
(c(c1(c_a(c3m(c3h))(c4m(c3m)(c4h(c3h))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h)))))
(c(c2(c_a(cg(c3m(c3h))(c4m(c3m)(c4h(c3h)))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h)))))
(c(c3)(c_a(c3m(c3h))(c4m(c3m)(c4h(c3h))))(co(coh))(c3m(c3h))(c4m(c3m)(c4h(c3h))))
(o(osi(oss)(osi(osh)))(oas)(oh(o_2(oz))(o*)(osi(ob))(osi(oss)(osh(osi)))(oas)(oah))(oc(oe(o_2(oz)))(o3e)(o4e))(oe(o_2(oz)))(o3e)(o4e)(op)(o=(o-)(o_1(oo)))(o-))(o3e)(o4e)(op)(o=(o-))(o-)(oh(o_2(oz)))
(na(n+)(n4)(n3m)(n4m)) (n(n3n)(n4n)(nb(n_2)(n3n)(n4n))) (nb(n_2)(n3n)(n4n))
(np) (nh(ni)(nh+(nho))) (n2) (ni) (nt(nz)) (na(npc)) (npc) (n(npc))
(n(np(ni))(nh(ni)(nh+(nho)))(ni)(n2)(nb(n_2)(np(ni))(nh(ni)(nh+(nho)))(ni)))
(n=2(n=1(n=(n1)))(n=(n1))(n1))(n1)
(n(n_2)(n=2(n=1(n=(n1)))(n=(n1)))(n1))(n1)
(n=)
(s(sc(s'(sf))(sp)(s3e)(s4e)(sh(s'(sf))(s3e)(s4e))(s1(s3e)(s4e)))(sh(s'(sf))(s3e)(s4e))(s1(s3e)(s4e))(s'(sf))(sp))
(p(p=))
(si(sio(sz)))
(ca+)
(f)
(cl)(Cl)
(br)(Br)
(i)
(he)
(ne)
(ar)
(kr)
(xe)
(lp)
(dw)
(Al(az))
(Na)
(Pt)
(Pd)
(Au)
(Ag)
(Sn)
(K)
(Li)
(Mo)
(Fe)
(W)
(Ni)
(Cr)
(Cu)
(Pb)
)
end_precedence
#reference 1
@Author Biosym Technologies inc
@Date 25-December-91
pcff forcefield created
December 1991
#reference 2
@Author Shenghua Shi
@Date 17-August-91
automatic parameter assignment included
September 1992
#reference 3
@Author Shenghua Shi
@Date 17-August-91
for conjugated systems
September 1992
#reference 4
@Author Huai Sun
@Date 20-August-91
added atom types and parameters for polyurea, urethane, siloxane and carbonate
#reference 5
@Author Huai Sun
@Date 20-August-92
polycarbonate parameters
#reference 6
@Author Huai Sun
@Date 26-July-93
added atom types and parameters for aromatic esters - c_1, o_1, o_2, ho2.
#reference 7
@Author Huai Sun
@Date 26-September-93
refined parameters for urethanes
#reference 8
@Author Huai Sun
@Date 26-October-93
estimated parameters based on literature survey and ab initio calculations.
#reference 9
@Author Huai Sun
@Date 1-November-94
added parameters for silanes.
#reference 10
@Author Joerg-R. Hill
@Date 2-December-92
parameters for zeolites
#reference 11
@Author Behnam Vessal
@Date 9-June-95
parameters for metals were added
#reference 12
@Author Huai Sun
@Date 12-October-95
added 2-pyridinol; added polyphosphazene
#reference 13
@Author Paul Saxe
@Date 24-September-2009
Brought templates inside the file, changed all the sections to 'pcff' to avoid conflicts with cff91
Note that both these changes are not compatible with Accelrys software.
#end
#elements Ag Al Ar Au Ba Br C Ca Cl Cr Cs Cu F Fe Ge H He I K Kr Li Mg Mo N Na Ne Ni O P Pb Pd Pt Rb S Si Sn Sr W Xe
#define pcff+ default
!Ver Ref Function Label
!--- --- ------------------------------ ------
1.0 1 atom_types pcff pcff+
1.0 1 equivalence pcff pcff+
2.0 1 auto_equivalence pcff_auto pcff+_auto
2.0 1 bond_increments pcff pcff+
1.0 1 quartic_bond pcff pcff+ pcff+_auto
1.0 1 quartic_angle pcff pcff+ pcff+_auto
1.0 1 torsion_3 pcff pcff+ pcff+_auto
2.0 2 wilson_out_of_plane pcff pcff_auto pcff+ pcff+_auto
2.0 1 nonbond(9-6) pcff pcff+
1.0 1 bond-bond pcff pcff+
1.0 1 bond-bond_1_3 pcff pcff+
1.0 1 bond-angle pcff pcff+
1.0 1 angle-angle pcff pcff+
1.0 1 end_bond-torsion_3 pcff pcff+
1.0 1 middle_bond-torsion_3 pcff pcff+
1.0 1 angle-torsion_3 pcff pcff+
1.0 1 angle-angle-torsion_1 pcff pcff+
3.2 1 charge pcff+
! 1.0 1 torsion-torsion_1 pcff pcff+ # Ill-defined, so ignore!
3.0 2 templates pcff+
#atom_types pcff+ 200
!Ver Ref Type Mass Element connection Comment
!--- --- ----- ---------- ------- ---------- ---------------------------
3.3 59 as 74.92160 As 3 Arsenic in AsR3
3.2 47 ba+ 137.32770 Ba 0 barium ion
3.2 50 b3n 10.81100 B 3 sp2 boron in hexagonal boron nitride
3.2 53 brh 79.90900 Br 1 bromine in HBr molecule
1.0 1 c0 12.01115 C 4 sp3 carbon with 0 H, 4 heavies
3.2 48 c0x 12.01115 C 4 sp3 carbon with 0 H, 4 fluorines
1.0 6 c1o 12.01115 C 1 carbon in CO
1.0 6 c2= 12.01115 C 2 carbon in CO2 and CS2
3.3 59 c3as 12.01115 C 4 sp3 carbon in methyl arsines
3.2 38 c3h1 12.01115 C 4 sp3 carbon in 3-membered ring with one hydrogen
3.2 51 c3si 12.01115 C 4 sp3 carbon with 3 hydrogens and Si
3.2 47 c3o- 12.01115 C 3 carbon in carbonate anion
1.0 1 c41o 12.01115 C 4 carbon, sp3, in methanol
1.0 1 c43o 12.01115 C 4 carbon, sp3 in secondary alcohols
3.2 38 c4h1 12.01115 C 4 sp3 carbon in 4-membered ring with one hydrogen
1.0 1 c4o 12.01115 C 4 alpha carbon
3.1 26 c0oe 12.01115 C 4 alpha carbon in ether containing tertiary alkyl group, e.g. -C-O-C-R3
3.1 26 c1oe 12.01115 C 4 alpha carbon in ether containing secondary alkyl group, e.g. -C-O-CH-R2
3.6 66 c1oz 12.01115 C 4 alpha carbon in carbonate containing secondary alkyl group, e.g. -C-O-CH-R2
3.1 26 c2oe 12.01115 C 4 alpha carbon in ether containing primary alkyl group, -C-O-CH2-R
3.3 61 c2op 12.01115 C 4 alpha carbon in phosphate ester
3.3 58 c2oz 12.01115 C 4 alpha carbon in carbonates -O(O)C-O-CH2-R
3.1 26 c3oe 12.01115 C 4 alpha carbon in methyl containing ethers -C-O-CH3
3.3 58 c3oz 12.01115 C 4 alpha carbon in methyl-containing carbonates -O(O)C-O-CH3
1.0 1 c4oe 12.01115 C 4 alpha carbon in general ethers -C-O-C- (legacy)
3.2 42 c5h 12.01115 C 4 sp3 carbon in 5-membered ring
3.2 42 c5h1 12.01115 C 4 sp3 carbon in 5-membered ring with one hydrogen
2.0 16 cl4 35.45300 Cl 4 chlorine in ClO4- anion
3.2 52 clh 35.45300 Cl 1 chlorine in HCl molecule
1.0 14 cpc 12.01115 C 4 alpha/ipso carbon in aromatic ethers -C-O-C- and ketones -C-C(=O)-C-
1.0 13 Cs+ 132.90545 Cs 0 cesium ion
3.2 48 ff 18.99840 F 1 fluorine atom in perfluorinated aliphatics
3.1 33 ffp 18.99840 F 1 fluorine atom in perfluorinated aromatics
1.0 13 F 18.99840 F 0 fluorine ion
3.1 24 ge4 72.61000 Ge 4 generic germanium with four bonds attached
3.3 63 H+ 1.00797 H 0 proton
1.0 6 h1h 1.00797 H 1 hydrogen in H2
2.0 16 h_1p 1.00797 H 1 hydrogen in NH4+
3.2 53 hbr 1.00797 H 1 hydrogen in HBr molecule
3.2 52 hcl 1.00797 H 1 hydrogen in HCl molecule
3.2 53 hhi 1.00797 H 1 hydrogen in HI molecule
3.2 49 ho- 1.00797 H 1 hydrogen in hydroxide ion OH-
1.0 13 I 126.90447 I 0 iodine ion
3.2 53 ih 126.90447 I 1 iodine in HI molecule
1.0 13 K+ 39.10200 K 0 potassium ion
1.0 13 Li+ 6.94000 Li 0 lithium ion
3.2 47 mg+ 24.30500 Mg 0 magnesium ion
1.0 6 n1o 14.00670 N 1 nitrogen in NO
1.0 6 n2o 14.00670 N 2 nitrogen in NO2
3.2 44 n2- 14.00670 N 2 nitrogen in amide/imide anion
3.2 50 n3b 14.00670 N 3 sp2 nitrogen in hexagonal boron nitride
3.2 54 n4o 14.00670 N 4 nitrogen in amine oxides
1.0 3 n_3 14.00670 N 3 nitrogen in primary or secondary amide
3.2 46 n_3- 14.00670 N 3 nitrogen in NO3- nitrate ion
3.1 35 n_30 14.00670 N 3 nitrogen in tertiary amide
3.1 35 n_31 14.00670 N 3 nitrogen in secondary amide
3.1 35 n_32 14.00670 N 3 nitrogen in primary amide
2.0 16 n_4 14.00670 N 4 nitrogen in NH4+
3.2 37 n_4c 14.00670 N 4 nitrogen in NR4+
3.1 29 na0 14.00670 N 3 sp3 nitrogen in tertiary aliphatic amines
3.1 29 na1 14.00670 N 3 sp3 nitrogen in secondary aliphatic amines
3.1 29 na2 14.00670 N 3 sp3 nitrogen in primary aliphatic amines (same as na)
3.1 36 nbo 14.00670 N 3 sp2 nitrogen in aromatic nitro compounds
1.0 13 Na+ 22.99000 Na 0 sodium ion
3.1 36 o=n 15.99940 O 1 oxygen double bonded to N in aromatic nitro group
1.0 6 o1= 15.99940 O 2 oxygen in NO2 and SO2
1.0 6 o1=* 15.99940 O 1 oxygen in CO2
1.0 6 o1c 15.99940 O 1 oxygen in CO
3.2 47 o1c- 15.99940 O 1 oxygen in carbonate anion
1.0 6 o1n 15.99940 O 1 oxygen in NO
3.2 54 o1n4 15.99940 O 1 oxygen in amine oxides
1.0 6 o1o 15.99940 O 1 oxygen in O2
3.6 68 o1S- 15.99940 O 1 oxygen in sulfate SO4-- anion
3.1 28 o1s- 15.99940 O 1 oxygen in sulfate or sulfonate anion
3.1 46 o1n- 15.99940 O 1 oxygen in nitrate ion
3.1 28 o2s- 15.99940 O 2 ether oxygen in sulfate anion
1.0 4 o_1h 15.99940 O 1 oxygen in carbonyl group of aldehydes
2.0 16 o_1r 15.99940 O 1 oxygen in ClO4- anion
3.3 57 o_2c 15.99940 O 2 oxygen in carboxylic acids
3.3 61 o_2p 15.99940 O 2 oxygen in trialkyl phosphates
1.0 1 oc 15.99940 O 2 sp3 oxygen in ether or acetals
3.2 49 oh- 15.99940 O 1 oxygen in hydroxide ion OH-
3.3 61 p4o 30.97380 P 4 phosphorous in trialkyl phosphate
3.2 44 p6- 30.97380 P 4 phosphorous in phosphate
3.1 32 ph3 30.97380 P 3 phosphorous in phosphine
1.0 13 Rb+ 85.46780 Rb 0 rubidium ion
1.0 7 s1= 32.06400 S 1 sulfur in CS2
1.0 6 s2= 32.06400 S 2 sulfur in SO2
3.6 68 s4o- 32.06400 S 4 sulfur in sulfate SO4-- anion
3.1 28 se- 32.06400 S 4 sulfur in sulfate anion
3.1 28 sf- 32.06400 S 4 sulfur in sulfonate anion (aka 'sf')
3.5 64 sh2 32.06400 S 2 sulfur in hydrogen sulfide h2s
3.2 47 sr+ 87.62100 Sr 0 strontium ion
#equivalence pcff+ 200
! Equivalences
! ------------------------------------------
!Ver Ref Type NonB Bond Angle Torsion OOP
!--- --- ----- ----- ----- ----- ------- -----
3.3 59 as as as as as as
3.2 47 ba+ ba+ ? ? ? ?
3.2 50 b3n b3n b3n b3n b3n b3n
3.2 53 brh brh brh ? ? ?
1.0 1 c0 c0 c c c c
3.1 26 c0oe c0oe c c c c
3.2 48 c0x c0x c c c c
1.0 1 c1 c1 c c c c
1.0 6 c1o c1o c1o ? ? ?
3.1 26 c1oe c1oe c c c c
3.6 66 c1oz c1oz c1oz c c c
1.0 12 c2 c2 c c c c
1.0 6 c2= c2= c2= c2= ? ?
3.1 26 c2oe c2oe c c c c
3.3 61 c2op c2op c c c c
3.3 58 c2oz c2oz c2oz c c c
1.0 12 c3 c3 c c c c
3.3 59 c3as c3as c c c c
3.2 38 c3h c3h c3h c3h c3h c3h
3.2 38 c3h1 c3h1 c3h c3h c3h c3h
3.2 47 c3o- c3o- c3o- c3o- c3o- c3o-
3.1 26 c3oe c3oe c c c c
3.3 58 c3oz c3oz c c c c
3.2 51 c3si c3si c c c c
3.2 38 c4h c4h c c4h c4h c4h
3.2 38 c4h1 c4h1 c c4h c4h c4h
1.0 1 c41o c41o c c c c
1.0 1 c43o c43o c c c c
1.0 1 c4o c4o c c c c
3.2 42 c5h c5h c c5h c5h c5h
3.2 42 c5h1 c5h1 c c5h c5h c5h
1.0 1 c4oe c4oe c c c c
2.0 16 cl4 cl4 cl4 cl4 cl4 cl4
3.2 52 clh clh clh ? ? ?
1.0 14 cpc cpc cp cp cp cp
1.0 13 Cs+ Cs+ ? ? ? ?
3.2 48 ff ff f f f f
3.1 33 ffp ffp ffp f f f
1.0 13 F F ? ? ? ?
3.1 24 ge4 si ge4 si si si
3.3 63 H+ H+ ? ? ? ?
1.0 6 h1h h1h h1h ? ? ?
2.0 16 h_1p h_1p h_1p h_1p h_1p h_1p
3.2 53 hbr h hbr ? ? ?
3.2 52 hcl h hcl ? ? ?
3.2 53 hhi h hhi ? ? ?
3.2 49 ho- h* ho- ? ? ?
1.0 15 hw hw h* h* h* h*
1.0 13 I I ? ? ? ?
3.2 53 ih ih ih ? ? ?
1.0 13 K+ K+ ? ? ? ?
1.0 13 Li+ Li+ ? ? ? ?
3.2 47 mg+ mg+ ? ? ? ?
1.0 6 n1o n1o n1o ? ? ?
1.0 6 n2o n2o n2o n2o ? ?
3.2 50 n3b n3b n3b n3b n3b n3b
3.2 54 n4o n4o n4o n4o n4o n4o
1.0 3 n_3 n_3 n_2 n_2 n_2 n_2
3.2 46 n_3- n_3- n_3- n_3- ? n_3-
3.1 35 n_30 n_30 n_30 n_2 n_2 n_2
3.1 35 n_31 n_31 n_2 n_2 n_2 n_2
3.1 35 n_32 n_32 n_32 n_2 n_2 n_2
2.0 16 n_4 n_4 n_4 n_4 n_4 n_4
3.2 37 n_4c n_4c n_4c n_4c n_4c n_4c
3.1 29 na0 na0 na na na na
3.1 29 na1 na1 na na na na
3.1 29 na2 na na na na na
1.0 13 Na+ Na+ ? ? ? ?
1.0 6 o1= o1= o1= o1= ? ?
1.0 6 o1=* o1=* o1= o1= ? ?
1.0 6 o1c o1c o1c ? ? ?
3.2 47 o1c- o1c- o1c- o1c- o1c- o1c-
1.0 6 o1n o1n o1n ? ? ?
3.2 54 o1n4 o1n4 o1n4 o1n4 o1n4 o1n4
1.0 6 o1o o1o o1o ? ? ?
3.6 68 o1S- o1S- o1S- o1S- ? ?
3.1 28 o1s- o1s- o1s- o1s- o1s- o1s-
3.2 46 o1n- o1n- o1n- o1n- ? o1n-
3.1 28 o2s- o2s- o2s- o2s- o2s- o2s-
3.2 43 o3e o3e o3e o3e o o
1.0 4 o_1h o_1 o_1h o_1 o_1 o_1
2.0 16 o_1r o_1r o_1r o_1r o_1r o_1r
3.3 57 o_2c o_2c o_2 o_2 o_2 o_2
3.3 61 o_2p o_2p o_2p o_2 o_2 o_2
3.3 56 oah oah oah oah oah oah
1.0 1 oc oc o o o o
3.2 49 oh- oh- oh- ? ? ?
3.3 61 p4o p4o p4o p= p= p=
3.2 44 p6- p6- p6- p6- p6- p6-
3.1 32 ph3 ph3 ph3 ph3 ? ?
1.0 13 Rb+ Rb+ ? ? ? ?
1.0 6 s1= s1= s1= s1= ? ?
1.0 6 s2= s2= s2= s2= ? ?
3.6 68 s4o- s4o- s4o- s4o- ? ?
3.1 28 se- se- se- se- se- se-
3.1 28 sf- sf- sf- sf- sf- sf-
1.0 5 sh sh sh s s s
3.3 64 sh2 sh2 sh s s s
3.2 47 sr+ sr+ ? ? ? ?
3.3 55 sz sz sz sz sio sz
#auto_equivalence pcff+_auto 200
! 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_
3.3 56 az az az az az az_ az_ az_ az_ az_
2.0 1 c0 c c c_ c_ c_ c_ c_ c_ c_
3.2 48 c0x c0x c c_ c_ c_ c_ c_ c_ c_
2.0 1 c4o c c c_ c_ c_ c_ c_ c_ c_
3.1 26 c0oe c c c_ c_ c_ c_ c_ c_ c_
3.1 26 c1oe c c c_ c_ c_ c_ c_ c_ c_
3.6 66 c1oz c c c_ c_ c_ c_ c_ c_ c_
3.1 26 c2oe c c c_ c_ c_ c_ c_ c_ c_
3.3 61 c2op c c c_ c_ c_ c_ c_ c_ c_
3.3 58 c2oz c c c_ c_ c_ c_ c_ c_ c_
3.3 59 c3as c c c_ c_ c_ c_ c_ c_ c_
3.1 26 c3oe c c c_ c_ c_ c_ c_ c_ c_
3.3 58 c3oz c c c_ c_ c_ c_ c_ c_ c_
3.2 38 c3h1 c3h1 c c3m_ c3m_ c3m_ c_ c_ c_ c_
3.2 51 c3si c c c_ c_ c_ c_ c_ c_ c_
3.2 38 c4h1 c4h1 c c4m_ c4m_ c4m_ c_ c_ c_ c_
3.2 42 c5h c5h c c_ c5h_ c5h_ c_ c_ c_ c_
3.2 42 c5h1 c5h1 c c_ c5h_ c5h_ c_ c_ c_ c_
2.0 1 c4oe c c c_ c_ c_ c_ c_ c_ c_
2.0 1 c43o c c c_ c_ c_ c_ c_ c_ c_
2.0 1 cp cp cp cp_ c_ cp_ c_ cp_ c_ cp_
2.0 14 cpc cpc cp cp_ c_ cp_ c_ cp_ c_ cp_
3.2 48 ff ff f_ f_ f_ f_ f_ f_ f_ f_
3.1 33 ffp ffp ffp f_ f_ f_ f_ f_ f_ f_
3.1 29 na0 na0 na na_ n_ na_ n_ na_ n_ na_
3.1 29 na1 na1 na na_ n_ na_ n_ na_ n_ na_
3.1 29 na2 na na na_ n_ na_ n_ na_ n_ na_
3.1 36 nbo nbo nbo nbo_ nbo_ nbo_ nbo_ nbo_ nbo_ nbo_
3.2 44 n2- n2- n_ n2-_ n_ n_ n_ n_ n_ n_
3.2 54 n4o n_ n_ n_ n_ n_ n_ n_ n_ n_
1.0 1 n_3 n_3 n_3 n_ n_ n_ n_ n=_2 n_ n=_
3.1 35 n_3 n_3 n_2 n_ n_ n_ n_ n=_2 n_ n=_
3.1 35 n_30 n_30 n_30 n_ n_ n_ n_ n=_2 n_ n=_
3.1 35 n_31 n_31 n_2 n_ n_ n_ n_ n=_2 n_ n=_
3.1 35 n_32 n_32 n_32 n_ n_ n_ n_ n=_2 n_ n=_
3.1 37 n_4c n_4c n_4c n_ n_ n_ n_ n=_2 n_ n=_
3.1 36 o=n o=n o=n o=n_ o=n_ o=n_ o=n_ o=n_ o=n_ o=n_
2.0 4 o_1h o_1 o_1 o'_ o'_ o'_ o_ o'_ o_ o'_
3.1 31 o_2 o_2 o_2 o_ o_ o_ o_ o_ o_ o_
3.3 57 o_2c o_2c o_2 o_ o_ o_ o_ o_ o_ o_
3.2 54 o1n4 o_ o_ o_ o_ o_ o_ o_ o_ o_
3.6 68 o1S- o o o-_ o-_ o-_ o_ o_ o_ o_
3.1 28 o1s- o o o-_ o-_ o-_ o_ o_ o_ o_
3.1 28 o2s- o o o_ o_ o_ o_ o_ o_ o_
3.2 43 o3e o3e o o_ o_ o_ o_ o_ o_ o_
3.3 56 oah o_ o_ o_ o_ o_ o_ o_ o_ o_
3.2 55 osh osh osh o_ o_ o_ o_ o_ o_ o_
3.2 55 oss osi osi o_ o_ o_ o_ o_ o_ o_
3.3 61 p4o p p p_ p_ p_ p_ p_ p_ p_
3.2 44 p6- p p p_ p_ p_ p_ p_ p_ p_
3.1 32 ph3 p p p_ p_ p_ p_ p_ p_ p_
3.6 68 s4o- s s' s'_ s'_ s'_ s_ s_ s_ s_
3.1 28 se- s s' s'_ s'_ s'_ s_ s_ s_ s_
3.1 28 sf- s s' s'_ s'_ s'_ s_ s_ s_ s_
3.2 55 sio sio sio si_ si_ si_ si_ si_ si_ si_
3.2 55 sz sz si_ si_ si_ si_ si_ si_ si_ si_
#bond_increments pcff+ 200
!Ver Ref I J DeltaIJ DeltaJI
!--- --- ----- ----- ------- -------
3.3 59 as c -0.0600 0.0600
3.3 59 as h -0.0300 0.0300
3.3 56 az o 0.0000 -0.0000
3.2 50 b3n n3b 0.1000 -0.1000
3.1 53 brh hbr -0.1732 0.1732
3.6 66 c c1oz -0.2400 0.2400
9.9 66 c c1oz 0.0000 0.0000
3.2 38 c c3h 0.0000 0.0000
3.1 28 c f 0.1600 -0.1600
3.1 35 c n 0.0200 -0.0200
3.2 54 c n4o 0.0680 -0.0680
3.1 35 c n_2 0.1100 -0.1100
3.1 35 c n_30 0.0600 -0.0600
3.1 35 c n_32 0.1100 -0.1100
3.2 37 c n_4c 0.2135 0.0365
1.0 9 c na 0.1800 -0.1800
1.0 1 c o 0.1600 -0.1600
1.0 1 c o_2 0.1600 -0.1600
3.3 61 c o_2p 0.1600 -0.1600
3.6 66 c oz 0.2800 -0.2800
3.1 28 c o2s- 0.1770 -0.1770
3.2 43 c o3e 0.2000 -0.2000
3.2 41 c s 0.1250 -0.1250
3.2 40 c s' 0.1200 -0.1200
3.1 28 c sf- -0.1841 0.1840
1.0 5 c sh 0.1900 -0.1900
3.2 41 c sh 0.1200 -0.1200
3.2 39 c sio -0.2072 0.2072
3.2 47 c- c= 0.1368 -0.1368
3.2 47 c- c=1 0.1368 -0.1368
3.2 47 c- c=2 0.1368 -0.1368
1.0 6 c1o o1c -0.0203 0.0203
3.6 66 c1oz c1oz 0.0000 0.0000
3.6 66 c1oz c2oz 0.0000 0.0000
3.6 66 c1oz f 0.1960 -0.1960
3.6 66 c1oz h -0.0530 0.0530
3.6 66 c1oz oz 0.2800 -0.2800
1.0 6 c2= o1= 0.4000 -0.4000
3.1 25 c2= o1= 0.3325 -0.3325
1.0 6 c2= s1= 0.0258 -0.0258
3.6 66 c2oz c2oz 0.0000 0.0000
3.6 66 c2oz f 0.1960 -0.1960
3.6 66 c2oz h -0.0530 0.0530
3.6 66 c2oz oz 0.2800 -0.2800
3.2 38 c3h c3h 0.0000 0.0000
3.2 38 c3h h -0.1100 0.1100
3.2 38 c3h na 0.1600 -0.1600
3.2 43 c3h o 0.1600 -0.1600
3.2 43 c3h o3e 0.1060 -0.1060
3.2 47 c3o- o1c- 0.5033 -1.1700
1.0 4 c_0 o_1 0.4214 -0.4214
1.0 4 c_0 o_1h 0.3964 -0.3964
3.1 35 c_1 n_2 0.0000 -0.0000
3.1 35 c_1 n_30 0.0000 -0.0000
3.1 35 c_1 n_32 -0.0800 0.0800
3.1 35 c_1 na 0.1100 -0.1100
1.0 1 c_1 o_1 0.4500 -0.4500
1.0 1 c_1 o_2 0.1120 -0.1120
3.1 35 c_2 na 0.1100 -0.1100
3.2 35 c_2 n_30 0.0000 -0.0000
3.1 35 c_2 n_32 0.0200 -0.0200
2.0 16 cl4 o_1r 0.3864 -0.6364
3.2 52 clh hcl -0.2030 0.2030
3.1 33 cp ffp 0.1100 -0.1100
3.1 36 cp nbo 0.0900 -0.0900
1.0 7 cp nn 0.0400 -0.0400
3.2 44 cp np 0.2575 -0.2575
1.0 1 cp o 0.0420 -0.0420
3.2 43 cp o3e 0.1060 -0.1060
3.1 28 cp sf- -0.1080 0.1080
3.1 31 cr n= 0.6000 -0.6000
3.1 31 cr n=1 0.6000 -0.6000
3.1 31 cr n=2 0.6000 -0.6000
3.1 31 cr nn 0.2000 -0.2000
3.1 31 cr nr 0.2000 -0.2000
1.0 7 ct c -0.1282 0.1282
3.7 69 ct c -0.0510 0.0510
1.0 7 ct h -0.2346 0.2346
1.0 10 ct nt 0.4700 -0.4700
3.7 69 ct nt 0.4352 -0.4352
2.0 17 cz oo 0.6300 -0.6300
3.6 66 cz oo 0.6080 -0.6080
2.0 17 cz oz 0.2200 -0.2200
3.2 44 f p6- -0.41807 0.2514
3.1 24 ge4 ge4 0.0000 0.0000
3.1 24 ge4 si 0.0000 0.0000
1.0 5 h sh 0.2100 -0.2100
3.2 41 h sh 0.1700 -0.1700
3.3 55 h sz -0.1300 0.1300
3.1 32 h ph3 0.0800 -0.0800
3.1 35 h* n_2 0.3600 -0.3600
1.0 9 h* na 0.3600 -0.3600
1.0 7 h* nn 0.3600 -0.3600
1.0 1 h* o 0.4100 -0.4100
1.0 15 h* o* 0.4030 -0.4030
3.4 62 h* o* 0.4280 -0.4280
1.0 6 h1h h1h 0.0000 0.0000
3.2 53 hhi ih 0.0960 -0.0960
3.1 35 hn2 n_2 0.3500 -0.3500
3.1 35 hn2 n_32 0.3900 -0.3900
3.3 55 hos osi 0.4100 -0.4100
2.0 16 h_1p n_4 0.5505 -0.3005
3.1 35 hn2 na 0.3110 -0.3110
3.2 49 ho- oh- 0.0000 -1.0000
3.2 39 hos osh 0.3950 -0.3950
3.2 35 n p= -0.0500 0.0500
3.2 46 n_3- o1n- 0.3587 -0.6920
3.1 35 n= o_2 -0.0427 0.0427
3.1 36 nbo o=n 0.3800 -0.3800
3.2 40 na s' -0.2372 0.2372
1.0 6 n1o o1n 0.0288 -0.0288
3.2 44 n2- s' -0.4200 -0.0800
1.0 6 n2o o1= 0.0730 -0.0730
3.2 54 n4o o1n4 0.6050 -0.6050
3.3 56 o sio -0.2200 0.2200
3.2 35 o= p= -0.4500 0.4500
3.2 40 o= s' -0.4200 0.4200
3.7 67 o= s' -0.4900 0.4900
1.0 6 o1= s2= -0.2351 0.2351
3.6 68 o1S- s4o- -0.9097 0.4097
3.1 28 o1s- se- -0.6550 0.3220
3.1 28 o1s- sf- -0.6753 0.3420
3.1 28 o2s- se- -0.3830 0.3820
1.0 6 o1o o1o 0.0000 0.0000
3.3 56 oas sio -0.2200 0.2200
3.2 39 osh sio -0.3374 0.3374
3.2 55 oss sio -0.0800 0.0800
3.3 55 osi sz -0.2200 0.2200
3.3 55 oss sz -0.0800 0.0800
3.3 61 o_1 p4o -0.4500 0.4500
3.3 61 o_2p p4o -0.1200 0.1200
#quartic_bond pcff+_auto 200
> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4
!Ver Ref I J R0 K2 K3 K4
!--- --- ----- ----- ------- -------- -------- --------
2.0 8 br_ br_ 2.2900 175.6329 0.0 0.0
2.0 8 br_ c'_ 1.8750 228.2808 0.0 0.0
2.0 8 br_ c3m_ 1.9200 223.6000 0.0 0.0
2.0 8 br_ c4m_ 1.9200 223.6000 0.0 0.0
2.0 8 br_ c=_ 1.8800 253.7008 0.0 0.0
2.0 8 br_ c=_1 1.8800 253.7008 0.0 0.0
2.0 8 br_ c=_2 1.8800 253.7008 0.0 0.0
2.0 8 br_ c=_3 1.8800 253.7008 0.0 0.0
2.0 8 br_ c_ 1.9200 223.6000 0.0 0.0
2.0 8 br_ cl_ 2.1320 209.1876 0.0 0.0
2.0 8 br_ cp_ 1.9200 223.6000 0.0 0.0
2.0 8 br_ ct_ 1.8250 268.8528 0.0 0.0
2.0 8 br_ f_ 1.7950 193.5000 0.0 0.0
2.0 8 br_ h_ 1.5080 314.1728 0.0 0.0
2.0 8 br_ i_ 2.4660 165.6156 0.0 0.0
2.0 8 br_ n+_ 1.8370 196.5940 0.0 0.0
2.0 8 br_ n3m_ 1.8370 203.8340 0.0 0.0
2.0 8 br_ n4m_ 1.8370 203.8340 0.0 0.0
2.0 8 br_ n=_ 1.8100 259.1980 0.0 0.0
2.0 8 br_ n=_1 1.8100 259.1980 0.0 0.0
2.0 8 br_ n=_2 1.8100 259.1980 0.0 0.0
2.0 8 br_ n=_3 1.8100 259.1980 0.0 0.0
2.0 8 br_ n_ 1.8100 206.3980 0.0 0.0
2.0 8 br_ na_ 1.8370 203.8340 0.0 0.0
2.0 8 br_ np_ 1.8100 259.1980 0.0 0.0
2.0 8 br_ o'_ 1.7550 233.2954 0.0 0.0
2.0 8 br_ o_ 1.7980 284.7988 0.0 0.0
2.0 8 br_ op_ 1.7550 260.8954 0.0 0.0
2.0 8 br_ p_ 2.1800 183.1472 0.0 0.0
2.0 8 br_ s'_ 2.1450 187.6017 0.0 0.0
2.0 8 br_ s3e_ 2.1750 187.8836 0.0 0.0
2.0 8 br_ s4e_ 2.1750 187.8836 0.0 0.0
2.0 8 br_ s_ 2.1750 187.8836 0.0 0.0
2.0 8 br_ si_ 2.2350 180.2320 0.0 0.0
2.0 8 br_ sp_ 2.1450 172.8017 0.0 0.0
2.0 8 c'_ c'_ 1.5000 266.4000 0.0 0.0
2.0 8 c'_ c3m_ 1.5200 283.0924 0.0 0.0
2.0 8 c'_ c4m_ 1.5200 283.0924 0.0 0.0
2.0 8 c'_ c=_ 1.5000 322.8000 0.0 0.0
2.0 8 c'_ c=_1 1.5000 322.8000 0.0 0.0
2.0 8 c'_ c=_2 1.5000 322.8000 0.0 0.0
2.0 8 c'_ c=_3 1.5000 322.8000 0.0 0.0
2.0 8 c'_ c_ 1.5200 283.0924 0.0 0.0
2.0 8 c'_ cl_ 1.7270 249.8588 0.0 0.0
2.0 8 c'_ cp_ 1.5000 284.3316 0.0 0.0
2.0 8 c'_ ct_ 1.4200 311.1492 0.0 0.0
2.0 8 c'_ f_ 1.3900 217.7092 0.0 0.0
2.0 8 c'_ h_ 1.1050 340.6175 0.0 0.0
2.0 8 c'_ i_ 2.0610 208.6024 0.0 0.0
2.0 8 c'_ n3m_ 1.4460 272.0000 0.0 0.0
2.0 8 c'_ n4m_ 1.4000 332.0000 0.0 0.0
2.0 8 c'_ n=_ 1.4050 296.2996 0.0 0.0
2.0 8 c'_ n=_1 1.4050 296.2996 0.0 0.0
2.0 8 c'_ n=_2 1.4050 296.2996 0.0 0.0
2.0 8 c'_ n=_3 1.4050 296.2996 0.0 0.0
2.0 8 c'_ n_ 1.3600 388.0000 0.0 0.0
3.1 35 c'_ na_ 1.3620 390.6783 0.0 0.0
2.0 8 c'_ np_ 1.4050 296.2996 0.0 0.0
2.0 8 c'_ o'_ 1.2200 615.3220 0.0 0.0
2.0 8 c'_ o-_ 1.2500 572.8860 0.0 0.0
2.0 8 c'_ o_ 1.3400 400.0000 0.0 0.0
2.0 8 c'_ op_ 1.3500 294.1008 0.0 0.0
2.0 8 c'_ p_ 1.7200 241.3820 0.0 0.0
2.0 8 c'_ s'_ 1.6110 510.2775 0.0 0.0
2.0 8 c'_ s-_ 1.6800 280.3060 0.0 0.0
2.0 8 c'_ s3e_ 1.7700 175.0035 0.0 0.0
2.0 8 c'_ s4e_ 1.7700 175.0035 0.0 0.0
2.0 8 c'_ s_ 1.7700 175.0035 0.0 0.0
2.0 8 c'_ si_ 1.8300 239.3552 0.0 0.0
2.0 8 c'_ sp_ 1.7400 215.3532 0.0 0.0
2.0 8 c3m_ c3m_ 1.5100 322.7158 0.0 0.0
2.0 8 c3m_ c4m_ 1.5260 322.7158 0.0 0.0
2.0 8 c3m_ c=_ 1.5000 322.8000 0.0 0.0
2.0 8 c3m_ c=_1 1.5000 322.8000 0.0 0.0
2.0 8 c3m_ c=_2 1.5000 322.8000 0.0 0.0
2.0 8 c3m_ c=_3 1.5000 322.8000 0.0 0.0
2.0 8 c3m_ c_ 1.5260 322.7158 0.0 0.0
2.0 8 c3m_ cl_ 1.7610 314.0000 0.0 0.0
2.0 8 c3m_ cp_ 1.5100 283.0924 0.0 0.0
2.0 8 c3m_ ct_ 1.4000 340.0000 0.0 0.0
2.0 8 c3m_ f_ 1.3630 496.0000 0.0 0.0
2.0 8 c3m_ h_ 1.1050 340.6175 0.0 0.0
2.0 8 c3m_ i_ 2.1200 200.0000 0.0 0.0
2.0 8 c3m_ n+_ 1.4620 270.8836 0.0 0.0
2.0 8 c3m_ n3m_ 1.4850 356.5988 0.0 0.0
2.0 8 c3m_ n4m_ 1.4700 356.5988 0.0 0.0
2.0 8 c3m_ n=_ 1.4750 336.8000 0.0 0.0
2.0 8 c3m_ n=_1 1.4750 336.8000 0.0 0.0
2.0 8 c3m_ n=_2 1.4750 336.8000 0.0 0.0
2.0 8 c3m_ n=_3 1.4750 336.8000 0.0 0.0
2.0 8 c3m_ n_ 1.4600 377.5752 0.0 0.0
2.0 8 c3m_ na_ 1.4700 356.5988 0.0 0.0
3.2 38 c3m_ na_ 1.4500 356.5988 0.0 0.0
2.0 8 c3m_ np_ 1.4750 336.8000 0.0 0.0
2.0 8 c3m_ o'_ 1.3800 318.9484 0.0 0.0
2.0 8 c3m_ o3e_ 1.4340 273.2000 0.0 0.0
2.0 8 c3m_ o4e_ 1.4250 273.2000 0.0 0.0
2.0 8 c3m_ o_ 1.4250 273.2000 0.0 0.0
2.0 8 c3m_ op_ 1.3800 346.5484 0.0 0.0
2.0 8 c3m_ p_ 1.7500 249.1344 0.0 0.0
2.0 8 c3m_ s'_ 1.7700 257.3324 0.0 0.0
2.0 8 c3m_ s3e_ 1.8000 228.0000 0.0 0.0
2.0 8 c3m_ s4e_ 1.8000 228.0000 0.0 0.0
2.0 8 c3m_ s_ 1.8000 228.0000 0.0 0.0
2.0 8 c3m_ si_ 1.8090 238.0000 0.0 0.0
2.0 8 c3m_ sp_ 1.7700 242.5324 0.0 0.0
2.0 8 c4m_ c4m_ 1.5520 322.7158 0.0 0.0
2.0 8 c4m_ c=_ 1.5000 322.8000 0.0 0.0
2.0 8 c4m_ c=_1 1.5000 322.8000 0.0 0.0
2.0 8 c4m_ c=_2 1.5000 322.8000 0.0 0.0
2.0 8 c4m_ c=_3 1.5000 322.8000 0.0 0.0
2.0 8 c4m_ c_ 1.5260 322.7158 0.0 0.0
2.0 8 c4m_ cl_ 1.7610 314.0000 0.0 0.0
2.0 8 c4m_ cp_ 1.5100 283.0924 0.0 0.0
2.0 8 c4m_ ct_ 1.4000 340.0000 0.0 0.0
2.0 8 c4m_ f_ 1.3630 496.0000 0.0 0.0
2.0 8 c4m_ h_ 1.1050 340.6175 0.0 0.0
2.0 8 c4m_ i_ 2.1200 200.0000 0.0 0.0
2.0 8 c4m_ n+_ 1.4620 270.8836 0.0 0.0
2.0 8 c4m_ n3m_ 1.4700 356.5988 0.0 0.0
2.0 8 c4m_ n4m_ 1.4670 356.5988 0.0 0.0
2.0 8 c4m_ n=_ 1.4750 336.8000 0.0 0.0
2.0 8 c4m_ n=_1 1.4750 336.8000 0.0 0.0
2.0 8 c4m_ n=_2 1.4750 336.8000 0.0 0.0
2.0 8 c4m_ n=_3 1.4750 336.8000 0.0 0.0
2.0 8 c4m_ n_ 1.4600 377.5752 0.0 0.0
2.0 8 c4m_ na_ 1.4700 356.5988 0.0 0.0
2.0 8 c4m_ np_ 1.4750 336.8000 0.0 0.0
2.0 8 c4m_ o'_ 1.3800 318.9484 0.0 0.0
2.0 8 c4m_ o3e_ 1.4250 273.2000 0.0 0.0
2.0 8 c4m_ o4e_ 1.4462 273.2000 0.0 0.0
2.0 8 c4m_ o_ 1.4250 273.2000 0.0 0.0
2.0 8 c4m_ op_ 1.3800 346.5484 0.0 0.0
2.0 8 c4m_ p_ 1.7500 249.1344 0.0 0.0
2.0 8 c4m_ s'_ 1.7700 257.3324 0.0 0.0
2.0 8 c4m_ s3e_ 1.8000 228.0000 0.0 0.0
2.0 8 c4m_ s4e_ 1.8470 228.0000 0.0 0.0
2.0 8 c4m_ s_ 1.8000 228.0000 0.0 0.0
2.0 8 c4m_ si_ 1.8090 238.0000 0.0 0.0
2.0 8 c4m_ sp_ 1.7700 242.5324 0.0 0.0
2.0 42 c5h_ c_ 1.5260 322.7158 0.0 0.0
2.0 8 c=_ c=_ 1.3300 655.2000 0.0 0.0
2.0 8 c=_ c_ 1.5000 322.8000 0.0 0.0
2.0 8 c=_ cl_ 1.7320 278.5132 0.0 0.0
2.0 8 c=_ cp_ 1.5000 322.8000 0.0 0.0
2.0 8 c=_ ct_ 1.4250 337.6424 0.0 0.0
2.0 8 c=_ f_ 1.3950 285.1320 0.0 0.0
2.0 8 c=_ h_ 1.0900 361.6000 0.0 0.0
2.0 8 c=_ i_ 2.0660 233.4432 0.0 0.0
2.0 8 c=_ n3m_ 1.4370 273.7168 0.0 0.0
2.0 8 c=_ n4m_ 1.4370 273.7168 0.0 0.0
2.0 8 c=_ n=_ 1.2600 560.0000 0.0 0.0
2.0 8 c=_ n_ 1.4100 279.0740 0.0 0.0
2.0 8 c=_ na_ 1.4370 273.7168 0.0 0.0
2.0 8 c=_ np_ 1.4100 331.8740 0.0 0.0
2.0 8 c=_ o'_ 1.3550 312.9116 0.0 0.0
2.0 8 c=_ o_ 1.3680 355.1988 0.0 0.0
2.0 8 c=_ op_ 1.3550 340.5116 0.0 0.0
2.0 8 c=_ p_ 1.7250 250.9988 0.0 0.0
2.0 8 c=_ s'_ 1.7450 255.7880 0.0 0.0
2.0 8 c=_ s3e_ 1.7750 254.9440 0.0 0.0
2.0 8 c=_ s4e_ 1.7750 254.9440 0.0 0.0
2.0 8 c=_ s_ 1.7750 254.9440 0.0 0.0
2.0 8 c=_ si_ 1.8350 241.0424 0.0 0.0
2.0 8 c=_ sp_ 1.7450 240.9880 0.0 0.0
2.0 8 c=_1 c=_1 1.4800 320.0000 0.0 0.0
2.0 8 c=_1 c=_2 1.4800 320.0000 0.0 0.0
2.0 8 c=_1 c=_3 1.3300 655.2000 0.0 0.0
2.0 8 c=_1 c_ 1.5000 322.8000 0.0 0.0
2.0 8 c=_1 cl_ 1.7320 278.5132 0.0 0.0
2.0 8 c=_1 cp_ 1.5000 322.8000 0.0 0.0
2.0 8 c=_1 ct_ 1.4250 337.6424 0.0 0.0
2.0 8 c=_1 f_ 1.3950 285.1320 0.0 0.0
2.0 8 c=_1 h_ 1.0900 361.6000 0.0 0.0
2.0 8 c=_1 i_ 2.0660 233.4432 0.0 0.0
2.0 8 c=_1 n3m_ 1.4370 273.7168 0.0 0.0
2.0 8 c=_1 n4m_ 1.4370 273.7168 0.0 0.0
2.0 8 c=_1 n=_1 1.4100 331.8740 0.0 0.0
2.0 8 c=_1 n=_2 1.4100 331.8740 0.0 0.0
2.0 8 c=_1 n=_3 1.2600 560.0000 0.0 0.0
2.0 8 c=_1 n_ 1.4100 279.0740 0.0 0.0
2.0 8 c=_1 na_ 1.4370 273.7168 0.0 0.0
2.0 8 c=_1 np_ 1.4100 331.8740 0.0 0.0
2.0 8 c=_1 o'_ 1.3550 312.9116 0.0 0.0
2.0 8 c=_1 o_ 1.3680 355.1988 0.0 0.0
2.0 8 c=_1 op_ 1.3550 340.5116 0.0 0.0
2.0 8 c=_1 p_ 1.7250 250.9988 0.0 0.0
2.0 8 c=_1 s'_ 1.7450 255.7880 0.0 0.0
2.0 8 c=_1 s3e_ 1.7750 254.9440 0.0 0.0
2.0 8 c=_1 s4e_ 1.7750 254.9440 0.0 0.0
2.0 8 c=_1 s_ 1.7750 254.9440 0.0 0.0
2.0 8 c=_1 si_ 1.8350 241.0424 0.0 0.0
2.0 8 c=_1 sp_ 1.7450 240.9880 0.0 0.0
2.0 8 c=_2 c=_2 1.4100 480.0000 0.0 0.0
2.0 8 c=_2 c=_3 1.4800 320.0000 0.0 0.0
2.0 8 c=_2 c_ 1.5000 322.8000 0.0 0.0
2.0 8 c=_2 cl_ 1.7320 278.5132 0.0 0.0
2.0 8 c=_2 cp_ 1.5000 322.8000 0.0 0.0
2.0 8 c=_2 ct_ 1.4250 337.6424 0.0 0.0
2.0 8 c=_2 f_ 1.3950 285.1320 0.0 0.0
2.0 8 c=_2 h_ 1.0900 361.6000 0.0 0.0
2.0 8 c=_2 i_ 2.0660 233.4432 0.0 0.0
2.0 8 c=_2 n3m_ 1.4370 273.7168 0.0 0.0
2.0 8 c=_2 n4m_ 1.4370 273.7168 0.0 0.0
2.0 8 c=_2 n=_1 1.4100 331.8740 0.0 0.0
2.0 8 c=_2 n=_2 1.3430 493.5268 0.0 0.0
2.0 8 c=_2 n=_3 1.4100 331.8740 0.0 0.0
2.0 8 c=_2 n_ 1.4100 279.0740 0.0 0.0
2.0 8 c=_2 na_ 1.4370 273.7168 0.0 0.0
2.0 8 c=_2 np_ 1.4100 331.8740 0.0 0.0
2.0 8 c=_2 o'_ 1.3550 312.9116 0.0 0.0
2.0 8 c=_2 o_ 1.3680 355.1988 0.0 0.0
2.0 8 c=_2 op_ 1.3550 340.5116 0.0 0.0
2.0 8 c=_2 p_ 1.7250 250.9988 0.0 0.0
2.0 8 c=_2 s'_ 1.7450 255.7880 0.0 0.0
2.0 8 c=_2 s3e_ 1.7750 254.9440 0.0 0.0
2.0 8 c=_2 s4e_ 1.7750 254.9440 0.0 0.0
2.0 8 c=_2 s_ 1.7750 254.9440 0.0 0.0
2.0 8 c=_2 si_ 1.8350 241.0424 0.0 0.0
2.0 8 c=_2 sp_ 1.7450 240.9880 0.0 0.0
2.0 8 c=_3 c=_3 1.3300 655.2000 0.0 0.0
2.0 8 c=_3 c_ 1.5000 322.8000 0.0 0.0
2.0 8 c=_3 cl_ 1.7320 278.5132 0.0 0.0
2.0 8 c=_3 cp_ 1.5000 322.8000 0.0 0.0
2.0 8 c=_3 ct_ 1.4250 337.6424 0.0 0.0
2.0 8 c=_3 f_ 1.3950 285.1320 0.0 0.0
2.0 8 c=_3 h_ 1.0900 361.6000 0.0 0.0
2.0 8 c=_3 i_ 2.0660 233.4432 0.0 0.0
2.0 8 c=_3 n3m_ 1.4370 273.7168 0.0 0.0
2.0 8 c=_3 n4m_ 1.4370 273.7168 0.0 0.0
2.0 8 c=_3 n=_1 1.2600 560.0000 0.0 0.0
2.0 8 c=_3 n=_2 1.4100 331.8740 0.0 0.0
2.0 8 c=_3 n=_3 1.2600 560.0000 0.0 0.0
2.0 8 c=_3 n_ 1.4100 279.0740 0.0 0.0
2.0 8 c=_3 na_ 1.4370 273.7168 0.0 0.0
2.0 8 c=_3 np_ 1.4100 331.8740 0.0 0.0
2.0 8 c=_3 o'_ 1.3550 312.9116 0.0 0.0
2.0 8 c=_3 o_ 1.3680 355.1988 0.0 0.0
2.0 8 c=_3 op_ 1.3550 340.5116 0.0 0.0
2.0 8 c=_3 p_ 1.7250 250.9988 0.0 0.0
2.0 8 c=_3 s'_ 1.7450 255.7880 0.0 0.0
2.0 8 c=_3 s3e_ 1.7750 254.9440 0.0 0.0
2.0 8 c=_3 s4e_ 1.7750 254.9440 0.0 0.0
2.0 8 c=_3 s_ 1.7750 254.9440 0.0 0.0
2.0 8 c=_3 si_ 1.8350 241.0424 0.0 0.0
2.0 8 c=_3 sp_ 1.7450 240.9880 0.0 0.0
2.0 8 c_ c_ 1.5260 322.7158 0.0 0.0
2.0 8 c_ cl_ 1.7610 314.0000 0.0 0.0
2.0 8 c_ cp_ 1.5100 283.0924 0.0 0.0
2.0 8 c_ ct_ 1.4000 340.0000 0.0 0.0
2.0 8 c_ f_ 1.3630 496.0000 0.0 0.0
2.0 8 c_ h_ 1.1050 340.6175 0.0 0.0
2.0 8 c_ i_ 2.1200 200.0000 0.0 0.0
2.0 8 c_ n+_ 1.4620 270.8836 0.0 0.0
2.0 8 c_ n3m_ 1.4700 356.5988 0.0 0.0
2.0 8 c_ n4m_ 1.4700 356.5988 0.0 0.0
2.0 8 c_ n=_ 1.4750 336.8000 0.0 0.0
2.0 8 c_ n=_1 1.4750 336.8000 0.0 0.0
2.0 8 c_ n=_2 1.4750 336.8000 0.0 0.0
2.0 8 c_ n=_3 1.4750 336.8000 0.0 0.0
2.0 8 c_ n_ 1.4600 377.5752 0.0 0.0
2.0 8 c_ na_ 1.4700 356.5988 0.0 0.0
2.0 8 c_ np_ 1.4750 336.8000 0.0 0.0
2.0 8 c_ o'_ 1.3800 318.9484 0.0 0.0
2.0 8 c_ o_ 1.4250 273.2000 0.0 0.0
2.0 8 c_ op_ 1.3800 346.5484 0.0 0.0
2.0 8 c_ p_ 1.7500 249.1344 0.0 0.0
2.0 8 c_ s'_ 1.7700 257.3324 0.0 0.0
2.0 8 c_ s_ 1.8000 228.0000 0.0 0.0
3.1 28 c_ s'_ 1.7950 257.3324 0.0 0.0
2.0 8 c_ si_ 1.8090 238.0000 0.0 0.0
2.0 8 c_ sp_ 1.7700 242.5324 0.0 0.0
2.0 8 ci_ ci_ 1.3900 280.0000 0.0 0.0
2.0 8 ci_ h_ 1.0800 363.4164 0.0 0.0
2.0 8 ci_ ni_ 1.3800 320.0000 0.0 0.0
2.0 8 cl_ cl_ 1.9880 236.5339 0.0 0.0
2.0 8 cl_ cp_ 1.7610 314.0000 0.0 0.0
2.0 8 cl_ ct_ 1.6770 292.1952 0.0 0.0
2.0 8 cl_ f_ 1.6470 207.1180 0.0 0.0
2.0 8 cl_ h_ 1.3600 345.9024 0.0 0.0
2.0 8 cl_ i_ 2.3180 189.3396 0.0 0.0
2.0 8 cl_ n+_ 1.6890 217.7248 0.0 0.0
2.0 8 cl_ n3m_ 1.6890 226.4260 0.0 0.0
2.0 8 cl_ n4m_ 1.6890 226.4260 0.0 0.0
2.0 8 cl_ n=_ 1.6620 280.3604 0.0 0.0
2.0 8 cl_ n=_1 1.6620 280.3604 0.0 0.0
2.0 8 cl_ n=_2 1.6620 280.3604 0.0 0.0
2.0 8 cl_ n=_3 1.6620 280.3604 0.0 0.0
2.0 8 cl_ n_ 1.6620 227.5604 0.0 0.0
2.0 8 cl_ na_ 1.6890 226.4260 0.0 0.0
2.0 8 cl_ np_ 1.6620 280.3604 0.0 0.0
2.0 8 cl_ o'_ 1.6070 251.7939 0.0 0.0
2.0 8 cl_ o_ 1.6500 307.0632 0.0 0.0
2.0 8 cl_ op_ 1.6070 279.3939 0.0 0.0
2.0 8 cl_ p_ 2.0430 208.8228 0.0 0.0
2.0 8 cl_ s'_ 1.9970 211.1368 0.0 0.0
2.0 8 cl_ s3e_ 2.0270 212.0812 0.0 0.0
2.0 8 cl_ s4e_ 2.0270 212.0812 0.0 0.0
2.0 8 cl_ s_ 2.0270 212.0812 0.0 0.0
2.0 8 cl_ si_ 2.0870 207.9748 0.0 0.0
2.0 8 cl_ sp_ 1.9970 196.3368 0.0 0.0
2.0 8 cp_ cp_ 1.3900 480.0000 0.0 0.0
2.0 8 cp_ ct_ 1.4000 321.6716 0.0 0.0
2.0 8 cp_ f_ 1.3630 496.0000 0.0 0.0
2.0 8 cp_ h_ 1.0800 363.4164 0.0 0.0
2.0 8 cp_ i_ 2.0410 217.4512 0.0 0.0
2.0 8 cp_ n+_ 1.4120 251.3344 0.0 0.0
2.0 8 cp_ n3m_ 1.4200 280.0000 0.0 0.0
2.0 8 cp_ n4m_ 1.4200 280.0000 0.0 0.0
2.0 8 cp_ n=_ 1.3850 316.0380 0.0 0.0
2.0 8 cp_ n=_1 1.3850 316.0380 0.0 0.0
2.0 8 cp_ n=_2 1.3850 316.0380 0.0 0.0
2.0 8 cp_ n=_3 1.3850 316.0380 0.0 0.0
2.0 8 cp_ n_ 1.4200 280.0000 0.0 0.0
2.0 8 cp_ na_ 1.4120 257.7752 0.0 0.0
3.1 36 cp_ nbo_ 1.4450 316.0380 0.0 0.0
2.0 8 cp_ np_ 1.3500 440.0000 0.0 0.0
2.0 8 cp_ o'_ 1.3300 297.4852 0.0 0.0
2.0 8 cp_ o_ 1.3700 384.0000 0.0 0.0
2.0 8 cp_ op_ 1.3700 420.0000 0.0 0.0
2.0 8 cp_ p_ 1.7000 235.0428 0.0 0.0
2.0 8 cp_ s'_ 1.7200 239.8024 0.0 0.0
3.1 28 cp_ s'_ 1.7950 239.8024 0.0 0.0
2.0 8 cp_ s3e 1.7300 228.0000 0.0 0.0
2.0 8 cp_ s4e 1.7300 228.0000 0.0 0.0
2.0 8 cp_ s_ 1.7300 228.0000 0.0 0.0
2.0 8 cp_ si_ 1.8100 225.1676 0.0 0.0
2.0 8 cp_ sp_ 1.7106 320.0000 0.0 0.0
2.0 8 cr_ n=_ 1.2600 560.0000 0.0 0.0
2.0 8 cr_ n=_1 1.2600 560.0000 0.0 0.0
2.0 8 cr_ n=_2 1.2600 560.0000 0.0 0.0
2.0 8 cr_ n=_3 1.2600 560.0000 0.0 0.0
2.0 8 cr_ n_ 1.3200 388.0000 0.0 0.0
2.0 8 ct_ ct_ 1.2040 800.0000 0.0 0.0
2.0 8 ct_ f_ 1.3400 278.3932 0.0 0.0
2.0 8 ct_ h_ 1.0530 316.9016 0.0 0.0
2.0 8 ct_ i_ 2.0110 248.9268 0.0 0.0
2.0 8 ct_ n+_ 1.3820 278.3768 0.0 0.0
2.0 8 ct_ n3m_ 1.3820 286.8096 0.0 0.0
2.0 8 ct_ n4m_ 1.3820 286.8096 0.0 0.0
2.0 8 ct_ n=_ 1.3550 342.2448 0.0 0.0
2.0 8 ct_ n=_1 1.3550 342.2448 0.0 0.0
2.0 8 ct_ n=_2 1.3550 342.2448 0.0 0.0
2.0 8 ct_ n=_3 1.3550 342.2448 0.0 0.0
2.0 8 ct_ n_ 1.3550 289.4448 0.0 0.0
2.0 8 ct_ na_ 1.3820 286.8096 0.0 0.0
2.0 8 ct_ nt_ 1.1580 880.0000 0.0 0.0
2.0 8 ct_ o'_ 1.3000 318.8680 0.0 0.0
2.0 8 ct_ o_ 1.3130 367.8164 0.0 0.0
2.0 8 ct_ op_ 1.3000 346.4680 0.0 0.0
2.0 8 ct_ p_ 1.6700 273.4668 0.0 0.0
2.0 8 ct_ s'_ 1.6900 270.8344 0.0 0.0
2.0 8 ct_ s3e_ 1.7200 271.4328 0.0 0.0
2.0 8 ct_ s4e_ 1.7200 271.4328 0.0 0.0
2.0 8 ct_ s_ 1.7200 271.4328 0.0 0.0
2.0 8 ct_ si_ 1.7800 267.2964 0.0 0.0
2.0 8 ct_ sp_ 1.6900 256.0344 0.0 0.0
2.0 8 d_ d_ 0.7416 398.2392 0.0 0.0
2.0 8 f_ f_ 1.4170 259.0683 0.0 0.0
2.0 8 f_ h_ 1.0230 520.7304 0.0 0.0
2.0 8 f_ i_ 1.9810 174.1664 0.0 0.0
2.0 8 f_ n+_ 1.3520 178.0372 0.0 0.0
2.0 8 f_ n3m_ 1.3520 200.9852 0.0 0.0
2.0 8 f_ n4m_ 1.3520 200.9852 0.0 0.0
2.0 8 f_ n=_ 1.3250 242.1856 0.0 0.0
2.0 8 f_ n=_1 1.3250 242.1856 0.0 0.0
2.0 8 f_ n=_2 1.3250 242.1856 0.0 0.0
2.0 8 f_ n=_3 1.3250 242.1856 0.0 0.0
2.0 8 f_ n_ 1.3250 189.3856 0.0 0.0
2.0 8 f_ na_ 1.3520 200.9852 0.0 0.0
2.0 8 f_ np_ 1.3250 242.1856 0.0 0.0
2.0 8 f_ o'_ 1.2700 204.0505 0.0 0.0
2.0 8 f_ o_ 1.4180 224.0000 0.0 0.0
2.0 8 f_ op_ 1.2700 231.6505 0.0 0.0
2.0 8 f_ p_ 1.5400 230.3664 0.0 0.0
2.0 8 f_ s'_ 1.6600 195.3021 0.0 0.0
2.0 8 f_ s3e_ 1.6900 204.8184 0.0 0.0
2.0 8 f_ s4e_ 1.6900 204.8184 0.0 0.0
2.0 8 f_ s_ 1.6900 204.8184 0.0 0.0
2.0 8 f_ si_ 1.5870 297.3400 0.0 0.0
2.0 8 f_ sp_ 1.6600 180.5021 0.0 0.0
2.0 8 h_ h_ 0.7461 398.7301 0.0 0.0
2.0 8 h_ i_ 1.6940 292.0432 0.0 0.0
2.0 8 h_ n+_ 1.0650 461.1848 0.0 0.0
2.0 8 h_ n3m_ 1.0260 457.4592 0.0 0.0
2.0 8 h_ n4m_ 1.0260 457.4592 0.0 0.0
2.0 8 h_ n=_ 1.0380 551.2061 0.0 0.0
2.0 8 h_ n=_1 1.0380 551.2061 0.0 0.0
2.0 8 h_ n=_2 1.0380 551.2061 0.0 0.0
2.0 8 h_ n=_3 1.0380 551.2061 0.0 0.0
2.0 8 h_ n_ 1.0260 483.4512 0.0 0.0
2.0 8 h_ na_ 1.0260 457.4592 0.0 0.0
2.0 8 h_ np_ 1.0260 483.4512 0.0 0.0
2.0 8 h_ o'_ 0.9830 458.4610 0.0 0.0
2.0 8 h_ o_ 0.9600 493.8480 0.0 0.0
2.0 8 h_ op_ 0.9830 486.0610 0.0 0.0
2.0 8 h_ p_ 1.4300 224.0000 0.0 0.0
2.0 8 h_ s'_ 1.3730 316.8138 0.0 0.0
2.0 8 h_ s3e_ 1.3300 274.1288 0.0 0.0
2.0 8 h_ s4e_ 1.3300 274.1288 0.0 0.0
2.0 8 h_ s_ 1.3300 274.1288 0.0 0.0
2.0 8 h_ si_ 1.4630 288.3168 0.0 0.0
2.0 8 h_ sp_ 1.3730 236.5449 0.0 0.0
2.0 8 i_ i_ 2.6620 123.2110 0.0 0.0
2.0 8 i_ n+_ 2.0230 177.2764 0.0 0.0
2.0 8 i_ n3m_ 2.0230 184.0104 0.0 0.0
2.0 8 i_ n4m_ 2.0230 184.0104 0.0 0.0
2.0 8 i_ n=_ 1.9960 239.4972 0.0 0.0
2.0 8 i_ n=_1 1.9960 239.4972 0.0 0.0
2.0 8 i_ n=_2 1.9960 239.4972 0.0 0.0
2.0 8 i_ n=_3 1.9960 239.4972 0.0 0.0
2.0 8 i_ n_ 1.9960 186.6972 0.0 0.0
2.0 8 i_ na_ 2.0230 184.0104 0.0 0.0
2.0 8 i_ np_ 1.9960 239.4972 0.0 0.0
2.0 8 i_ o'_ 1.9410 213.2317 0.0 0.0
2.0 8 i_ o_ 1.9840 264.9868 0.0 0.0
2.0 8 i_ op_ 1.9410 240.8317 0.0 0.0
2.0 8 i_ p_ 2.3110 162.7080 0.0 0.0
2.0 8 i_ s'_ 2.3310 167.6272 0.0 0.0
2.0 8 i_ s3e_ 2.3610 167.7624 0.0 0.0
2.0 8 i_ s4e_ 2.3610 167.7624 0.0 0.0
2.0 8 i_ s_ 2.3610 167.7624 0.0 0.0
2.0 8 i_ si_ 2.4210 158.9664 0.0 0.0
2.0 8 i_ sp_ 2.3310 152.8272 0.0 0.0
2.0 8 n+_ n+_ 1.3940 193.5604 0.0 0.0
2.0 8 n+_ n3m_ 1.3940 211.1592 0.0 0.0
2.0 8 n+_ n4m_ 1.3940 211.1592 0.0 0.0
2.0 8 n+_ n=_ 1.3670 263.4360 0.0 0.0
2.0 8 n+_ n=_1 1.3670 263.4360 0.0 0.0
2.0 8 n+_ n=_2 1.3670 263.4360 0.0 0.0
2.0 8 n+_ n=_3 1.3670 263.4360 0.0 0.0
2.0 8 n+_ n_ 1.3670 210.6360 0.0 0.0
2.0 8 n+_ na_ 1.3940 211.1592 0.0 0.0
2.0 8 n+_ np_ 1.3670 263.4360 0.0 0.0
2.0 8 n+_ o'_ 1.3120 234.1060 0.0 0.0
2.0 8 n+_ o_ 1.3250 291.0020 0.0 0.0
2.0 8 n+_ op_ 1.3120 261.7060 0.0 0.0
2.0 8 n+_ p_ 1.6820 209.1536 0.0 0.0
2.0 8 n+_ s'_ 1.7020 198.0952 0.0 0.0
2.0 8 n+_ s_ 1.7320 200.1168 0.0 0.0
2.0 8 n+_ si_ 1.7920 206.9412 0.0 0.0
2.0 8 n+_ sp_ 1.7020 183.2952 0.0 0.0
3.2 8 n2-_ s'_ 1.5944 205.7752 0.0 0.0
2.0 8 n3m_ n3m_ 1.3940 220.8000 0.0 0.0
2.0 8 n3m_ n4m_ 1.3940 220.8000 0.0 0.0
2.0 8 n3m_ n=_ 1.3670 274.4968 0.0 0.0
2.0 8 n3m_ n=_1 1.3670 274.4968 0.0 0.0
2.0 8 n3m_ n=_2 1.3670 274.4968 0.0 0.0
2.0 8 n3m_ n=_3 1.3670 274.4968 0.0 0.0
2.0 8 n3m_ n_ 1.3670 221.6968 0.0 0.0
2.0 8 n3m_ na_ 1.3940 220.8000 0.0 0.0
2.0 8 n3m_ np_ 1.3670 274.4968 0.0 0.0
2.0 8 n3m_ o'_ 1.3120 246.5760 0.0 0.0
2.0 8 n3m_ o_ 1.3250 301.3500 0.0 0.0
2.0 8 n3m_ op_ 1.3120 274.1760 0.0 0.0
2.0 8 n3m_ p_ 1.6820 210.5400 0.0 0.0
2.0 8 n3m_ s'_ 1.7020 205.7752 0.0 0.0
2.0 8 n3m_ s3e_ 1.7320 206.9404 0.0 0.0
2.0 8 n3m_ s4e_ 1.7320 206.9404 0.0 0.0
2.0 8 n3m_ s_ 1.7320 206.9404 0.0 0.0
2.0 8 n3m_ si_ 1.7920 204.4236 0.0 0.0
2.0 8 n3m_ sp_ 1.7020 190.9752 0.0 0.0
2.0 8 n4m_ n4m_ 1.3940 220.8000 0.0 0.0
2.0 8 n4m_ n=_ 1.3670 274.4968 0.0 0.0
2.0 8 n4m_ n=_1 1.3670 274.4968 0.0 0.0
2.0 8 n4m_ n=_2 1.3670 274.4968 0.0 0.0
2.0 8 n4m_ n=_3 1.3670 274.4968 0.0 0.0
2.0 8 n4m_ n_ 1.3670 221.6968 0.0 0.0
2.0 8 n4m_ na_ 1.3940 220.8000 0.0 0.0
2.0 8 n4m_ np_ 1.3670 274.4968 0.0 0.0
2.0 8 n4m_ o'_ 1.3120 246.5760 0.0 0.0
2.0 8 n4m_ o_ 1.3250 301.3500 0.0 0.0
2.0 8 n4m_ op_ 1.3120 274.1760 0.0 0.0
2.0 8 n4m_ p_ 1.6820 210.5400 0.0 0.0
2.0 8 n4m_ s'_ 1.7020 205.7752 0.0 0.0
2.0 8 n4m_ s3e_ 1.7320 206.9404 0.0 0.0
2.0 8 n4m_ s4e_ 1.7320 206.9404 0.0 0.0
2.0 8 n4m_ s_ 1.7320 206.9404 0.0 0.0
2.0 8 n4m_ si_ 1.7920 204.4236 0.0 0.0
2.0 8 n4m_ sp_ 1.7020 190.9752 0.0 0.0
2.0 8 n=_ n=_ 1.2100 651.2000 0.0 0.0
2.0 8 n=_ n_ 1.3400 272.8000 0.0 0.0
2.0 8 n=_ na_ 1.3670 274.4968 0.0 0.0
2.0 8 n=_ np_ 1.3400 325.6000 0.0 0.0
2.0 8 n=_ o'_ 1.1600 575.8720 0.0 0.0
2.0 8 n=_ o_ 1.2980 354.0632 0.0 0.0
2.0 8 n=_ op_ 1.2850 319.9080 0.0 0.0
2.0 8 n=_ p_ 1.6550 272.7524 0.0 0.0
2.0 8 n=_ s'_ 1.5900 489.2400 0.0 0.0
2.0 8 n=_ s3e_ 1.7050 263.4208 0.0 0.0
2.0 8 n=_ s4e_ 1.7050 263.4208 0.0 0.0
2.0 8 n=_ s_ 1.7050 263.4208 0.0 0.0
2.0 8 n=_ si_ 1.7650 269.6064 0.0 0.0
2.0 8 n=_ sp_ 1.6750 246.2844 0.0 0.0
2.0 8 n=_1 n=_1 1.3400 325.6000 0.0 0.0
2.0 8 n=_1 n=_2 1.3400 325.6000 0.0 0.0
2.0 8 n=_1 n=_3 1.2100 651.2000 0.0 0.0
2.0 8 n=_1 n_ 1.3400 272.8000 0.0 0.0
2.0 8 n=_1 na_ 1.3670 274.4968 0.0 0.0
2.0 8 n=_1 np_ 1.3400 325.6000 0.0 0.0
2.0 8 n=_1 o'_ 1.2850 292.3080 0.0 0.0
2.0 8 n=_1 o_ 1.2980 354.0632 0.0 0.0
2.0 8 n=_1 op_ 1.2850 319.9080 0.0 0.0
2.0 8 n=_1 p_ 1.6550 272.7524 0.0 0.0
2.0 8 n=_1 s'_ 1.6750 261.0844 0.0 0.0
2.0 8 n=_1 s3e_ 1.7050 263.4208 0.0 0.0
2.0 8 n=_1 s4e_ 1.7050 263.4208 0.0 0.0
2.0 8 n=_1 s_ 1.7050 263.4208 0.0 0.0
2.0 8 n=_1 si_ 1.7650 269.6064 0.0 0.0
2.0 8 n=_1 sp_ 1.6750 246.2844 0.0 0.0
2.0 8 n=_2 n=_2 1.2760 488.0000 0.0 0.0
2.0 8 n=_2 n=_3 1.3400 325.6000 0.0 0.0
2.0 8 n=_2 n_ 1.3400 272.8000 0.0 0.0
2.0 8 n=_2 na_ 1.3670 274.4968 0.0 0.0
2.0 8 n=_2 np_ 1.3400 325.6000 0.0 0.0
2.0 8 n=_2 o'_ 1.2225 434.0900 0.0 0.0
2.0 8 n=_2 o_ 1.2980 354.0632 0.0 0.0
2.0 8 n=_2 op_ 1.2850 319.9080 0.0 0.0
2.0 8 n=_2 p_ 1.6550 272.7524 0.0 0.0
2.0 8 n=_2 s'_ 1.6325 375.1624 0.0 0.0
2.0 8 n=_2 s3e_ 1.7050 263.4208 0.0 0.0
2.0 8 n=_2 s4e_ 1.7050 263.4208 0.0 0.0
2.0 8 n=_2 s_ 1.7050 263.4208 0.0 0.0
2.0 8 n=_2 si_ 1.7650 269.6064 0.0 0.0
2.0 8 n=_2 sp_ 1.6750 246.2844 0.0 0.0
2.0 8 n=_3 n=_3 1.2100 651.2000 0.0 0.0
2.0 8 n=_3 n_ 1.3400 272.8000 0.0 0.0
2.0 8 n=_3 na_ 1.3670 274.4968 0.0 0.0
2.0 8 n=_3 np_ 1.3400 325.6000 0.0 0.0
2.0 8 n=_3 o'_ 1.1600 575.8720 0.0 0.0
2.0 8 n=_3 o_ 1.2980 354.0632 0.0 0.0
2.0 8 n=_3 op_ 1.2850 319.9080 0.0 0.0
2.0 8 n=_3 p_ 1.6550 272.7524 0.0 0.0
2.0 8 n=_3 s'_ 1.5900 489.2400 0.0 0.0
2.0 8 n=_3 s3e_ 1.7050 263.4208 0.0 0.0
2.0 8 n=_3 s4e_ 1.7050 263.4208 0.0 0.0
2.0 8 n=_3 s_ 1.7050 263.4208 0.0 0.0
2.0 8 n=_3 si_ 1.7650 269.6064 0.0 0.0
2.0 8 n=_3 sp_ 1.6750 246.2844 0.0 0.0
2.0 8 n_ n_ 1.3400 220.0000 0.0 0.0
2.0 8 n_ na_ 1.3670 221.6968 0.0 0.0
2.0 8 n_ np_ 1.3400 272.8000 0.0 0.0
2.0 8 n_ o'_ 1.2850 239.5080 0.0 0.0
2.0 8 n_ o_ 1.2980 301.2632 0.0 0.0
2.0 8 n_ op_ 1.2850 267.1080 0.0 0.0
2.0 8 n_ p_ 1.6550 219.9524 0.0 0.0
2.0 8 n_ s'_ 1.6750 208.2844 0.0 0.0
2.0 8 n_ s3e_ 1.7050 210.6208 0.0 0.0
2.0 8 n_ s4e_ 1.7050 210.6208 0.0 0.0
2.0 8 n_ s_ 1.7050 210.6208 0.0 0.0
2.0 8 n_ si_ 1.7650 216.8064 0.0 0.0
2.0 8 n_ sp_ 1.6750 193.4844 0.0 0.0
2.0 8 na_ na_ 1.3940 220.8000 0.0 0.0
2.0 8 na_ np_ 1.3670 274.4968 0.0 0.0
2.0 8 na_ o'_ 1.3120 246.5760 0.0 0.0
2.0 8 na_ o_ 1.3250 301.3500 0.0 0.0
2.0 8 na_ op_ 1.3120 274.1760 0.0 0.0
2.0 8 na_ p_ 1.6820 210.5400 0.0 0.0
2.0 8 na_ s'_ 1.7020 205.7752 0.0 0.0
2.0 8 na_ s3e_ 1.7320 206.9404 0.0 0.0
2.0 8 na_ s4e_ 1.7320 206.9404 0.0 0.0
2.0 8 na_ s_ 1.7320 206.9404 0.0 0.0
2.0 8 na_ si_ 1.7920 204.4236 0.0 0.0
2.0 8 na_ sp_ 1.7020 190.9752 0.0 0.0
3.1 36 nbo_ o=n_ 1.2200 765.0000 0.0 0.0
2.0 8 np_ np_ 1.3400 408.0000 0.0 0.0
2.0 8 np_ o'_ 1.2850 292.3080 0.0 0.0
2.0 8 np_ o_ 1.2980 354.0632 0.0 0.0
2.0 8 np_ op_ 1.2850 319.9080 0.0 0.0
2.0 8 np_ p_ 1.6550 272.7524 0.0 0.0
2.0 8 np_ s'_ 1.6750 261.0844 0.0 0.0
2.0 8 np_ s3e_ 1.7050 263.4208 0.0 0.0
2.0 8 np_ s4e_ 1.7050 263.4208 0.0 0.0
2.0 8 np_ s_ 1.7050 263.4208 0.0 0.0
2.0 8 np_ si_ 1.7650 269.6064 0.0 0.0
2.0 8 np_ sp_ 1.6750 246.2844 0.0 0.0
2.0 8 nt_ nt_ 1.0976 1632.4955 0.0 0.0
2.0 8 nz_ nz_ 1.0976 1632.4955 0.0 0.0
2.0 8 o'_ o'_ 1.1100 484.8000 0.0 0.0
2.0 8 o'_ o_ 1.2430 323.1720 0.0 0.0
2.0 8 o'_ op_ 1.2300 272.4000 0.0 0.0
2.0 8 o'_ p_ 1.4800 524.0000 0.0 0.0
2.0 8 o'_ s'_ 1.5400 421.5188 0.0 0.0
2.0 8 o'_ s3e_ 1.6500 239.5744 0.0 0.0
2.0 8 o'_ s4e_ 1.6500 239.5744 0.0 0.0
2.0 8 o'_ s_ 1.5900 360.4188 0.0 0.0
2.0 8 o'_ si_ 1.6500 454.7464 0.0 0.0
2.0 8 o'_ sp_ 1.5600 341.2736 0.0 0.0
2.0 8 o-_ p_ 1.5400 428.0000 0.0 0.0
3.1 28 o-_ s'_ 1.4430 360.0000 0.0 0.0
2.0 8 o_ o_ 1.2080 833.6868 0.0 0.0
2.0 8 o_ op_ 1.2430 350.7720 0.0 0.0
2.0 8 o_ p_ 1.6500 428.0000 0.0 0.0
2.0 8 o_ s'_ 1.6330 286.7584 0.0 0.0
2.0 8 o_ s3e_ 1.6930 288.0848 0.0 0.0
2.0 8 o_ s4e_ 1.6930 288.0848 0.0 0.0
2.0 8 o_ s_ 1.6930 288.0848 0.0 0.0
2.0 8 o_ si_ 1.6650 392.8000 0.0 0.0
2.0 8 o_ sp_ 1.6330 271.9584 0.0 0.0
2.0 8 op_ op_ 1.2300 300.0000 0.0 0.0
2.0 8 op_ p_ 1.6300 286.0904 0.0 0.0
2.0 8 op_ s'_ 1.6200 262.9744 0.0 0.0
2.0 8 op_ s3e_ 1.6800 266.7748 0.0 0.0
2.0 8 op_ s4e_ 1.6800 266.7748 0.0 0.0
2.0 8 op_ s_ 1.6800 266.7748 0.0 0.0
2.0 8 op_ si 1.5870 292.2400 0.0 0.0
2.0 8 op_ sp_ 1.6500 247.8440 0.0 0.0
2.0 8 p_ p_ 1.9700 176.0000 0.0 0.0
2.0 8 p_ s'_ 1.9700 255.2524 0.0 0.0
2.0 8 p_ s-_ 1.9800 210.9800 0.0 0.0
2.0 8 p_ s3e_ 2.0200 186.8792 0.0 0.0
2.0 8 p_ s4e_ 2.0200 186.8792 0.0 0.0
2.0 8 p_ s_ 2.0200 186.8792 0.0 0.0
2.0 8 p_ si_ 1.9170 168.2072 0.0 0.0
2.0 8 p_ sp_ 1.9900 175.1796 0.0 0.0
2.0 8 s'_ s'_ 1.9700 320.0000 0.0 0.0
2.0 8 s'_ s3e_ 2.0400 189.9260 0.0 0.0
2.0 8 s'_ s4e_ 2.0400 189.9260 0.0 0.0
2.0 8 s'_ s_ 2.0400 189.9260 0.0 0.0
2.0 8 s'_ si_ 2.0800 247.5744 0.0 0.0
2.0 8 s'_ sp_ 1.9900 240.0000 0.0 0.0
2.0 8 s3e_ s3e_ 2.0000 180.0000 0.0 0.0
2.0 8 s3e_ s4e_ 2.0000 180.0000 0.0 0.0
2.0 8 s3e_ s_ 2.1000 160.0000 0.0 0.0
2.0 8 s3e_ si_ 2.1300 177.2928 0.0 0.0
2.0 8 s3e_ sp_ 2.0400 175.1260 0.0 0.0
2.0 8 s4e_ s4e_ 2.0000 180.0000 0.0 0.0
2.0 8 s4e_ s_ 2.1000 160.0000 0.0 0.0
2.0 8 s4e_ si_ 2.1300 177.2928 0.0 0.0
2.0 8 s4e_ sp_ 2.0400 175.1260 0.0 0.0
2.0 8 s_ s_ 2.0547 180.0000 0.0 0.0
2.0 8 s_ si_ 2.1300 177.2928 0.0 0.0
2.0 8 s_ sp_ 2.0400 175.1260 0.0 0.0
2.0 8 si_ si_ 2.1900 144.0000 0.0 0.0
2.0 8 si_ sp_ 2.1000 167.4260 0.0 0.0
2.0 8 sp_ sp_ 2.0100 160.0000 0.0 0.0
#quartic_bond pcff+ 200
> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4
!Ver Ref I J R0 K2 K3 K4
!--- --- ----- ----- ------- -------- -------- --------
3.3 59 as c 1.9909 151.2383 -799.7349 5486.3344
3.3 59 as h 1.5110 647.1096 -1094.3700 1073.7800
3.3 56 az o 2.0560 77.6937 0.0000 0.0000
3.2 50 b3n n3b 1.5880 408.7945 0.0000 0.0000
3.2 53 brh hbr 1.4144 297.2874 -591.7842 720.8975
3.3 57 c c_1 1.4902 253.7067 -423.0370 396.9000
3.6 66 c c1oz 1.5300 299.6700 -501.7700 679.8100
3.2 38 c c3h 1.5300 299.6700 -501.7700 679.8100
3.2 47 c f 1.3500 403.0320 0.0000 0.0000
3.2 54 c n4o 1.5041 242.0971 -566.5593 687.9349
1.0 3 c n_2 1.4432 319.1593 -586.3243 961.4143
3.2 3 c n_30 1.4532 319.1593 -586.3243 961.4143
3.1 3 c n_32 1.4432 319.1593 -586.3243 961.4143
3.2 37 c n_4c 1.4681 317.1810 -1487.5082 2458.1921
3.2 43 c o3e 1.4050 299.6700 -501.7700 679.8100
3.3 61 c o_2p 1.4300 326.7273 -608.5306 689.0333
1.0 5 c sh 1.8230 225.2768 -327.7057 488.9722
1.0 6 c1o o1c 1.1283 1368.7676 -3157.0007 4247.5298
3.6 66 c1oz c2oz 1.5300 299.6700 -501.7700 679.8100
3.6 66 c1oz h 1.1010 345.0000 -691.8900 844.6000
3.6 66 c1oz oz 1.4457 326.7273 -608.5306 689.0333
1.0 6 c2= o1= 1.1600 1161.3421 -2564.5706 3932.8735
1.0 6 c2= s1= 1.5540 559.0065 -1348.6633 1248.8604
3.6 66 c2oz c2oz 1.5000 299.6700 -501.7700 679.8100
3.6 66 c2oz h 1.1010 345.0000 -691.8900 844.6000
3.6 66 c2oz oz 1.4457 326.7273 -608.5306 689.0333
3.2 38 c3h c3h 1.4990 299.6700 -501.7700 679.8100
3.2 38 c3h h 1.0850 345.0000 -691.8900 844.6000
3.2 43 c3h o3e 1.4250 299.6700 -501.7700 679.8100
3.2 47 c3o- o1c- 1.3264 546.1635 0.0000 0.0000
1.0 4 c_0 o_1h 1.2160 823.7948 -1878.7940 2303.5311
3.1 35 c_1 h 1.1010 325.5717 -632.1990 726.0003
1.0 3 c_1 n_2 1.3360 390.6783 -768.3798 923.2418
3.2 35 c_1 n_30 1.3560 390.6783 -768.3798 923.2418
3.1 35 c_1 n_32 1.3360 390.6783 -768.3798 923.2418
3.1 35 c_2 n_30 1.3860 390.6783 -768.3798 923.2418
3.1 35 c_2 n_31 1.3960 390.6783 -768.3798 923.2418
3.1 35 c_2 n_32 1.3960 390.6783 -768.3798 923.2418
3.1 35 c_2 o_1 1.2663 854.2903 -1922.3407 2101.6824
3.1 31 cr n= 1.2800 560.0000 0.0000 0.0000
3.1 31 cr n=1 1.3000 560.0000 0.0000 0.0000
3.1 31 cr n=2 1.2800 560.0000 0.0000 0.0000
3.1 31 cr nn 1.4100 388.0000 0.0000 0.0000
3.1 31 cr nr 1.4100 388.0000 0.0000 0.0000
1.0 7 ct c 1.4400 379.1000 -444.2700 2371.2600
3.7 69 ct c 1.4610 379.1000 -444.2700 2371.2600
2.0 16 cl4 o_1r 1.4523 419.3650 -838.7299 978.5182
3.2 52 clh hcl 1.2740 362.1523 -697.0104 978.0348
1.0 7 ct ct 1.2030 1301.7800 -2368.4200 2234.8600
1.0 7 ct h 1.0600 425.7600 -798.4100 1056.0300
1.0 10 ct nt 1.1580 880.0000 0.0000 0.0000
3.2 44 f p6- 1.6447 277.0909 -510.3596 1166.6146
3.1 24 ge4 ge4 2.4937 81.7562 -119.2204 59.6635
3.1 24 ge4 si 2.4260 97.4756 -131.9623 59.5896
1.0 5 h sh 1.3261 275.1123 -531.3181 562.9630
3.3 55 h sz 1.4802 187.1010 -280.7306 258.8998
1.0 6 h1h h1h 0.7412 414.2185 -805.6549 914.1296
2.0 16 h_1p n_4 0.9900 478.4717 -956.9433 1116.4339
2.1 16 h_1p n_4 1.0307 445.2023 -948.0234 1842.5312
3.3 55 hos osi 0.9494 540.3633 -1311.8663 2132.4446
3.2 53 hhi ih 1.6090 224.6404 -366.9585 370.3764
3.2 49 ho- oh- 1.0000 563.2800 -1428.2200 1902.1200
1.0 6 n1o o1n 1.1506 1147.8362 -3167.7349 5099.5811
1.0 6 n2o o1= 1.1930 620.0000 -1808.6018 3077.5918
3.2 54 n4o o1n4 1.3561 316.7041 -704.6660 1246.5120
3.2 46 n_3- o1n- 1.2580 525.0000 0.0000 0.0000
1.0 6 nz nz 1.0977 1651.3730 -4069.3178 5984.9629
3.6 68 o1S- s4o- 1.5325 277.5605 -433.2527 2922.7850
1.0 6 o1= s2= 1.4308 730.8387 -1531.7910 1859.7753
1.0 6 o1o o1o 1.2074 846.7150 -2247.1760 3478.9900
3.2 39 osh sio 1.6562 306.1232 -517.3424 673.7067
3.3 55 oss sz 1.6592 322.7500 0.0000 0.0000
3.3 55 osi sz 1.6562 306.1232 -517.3424 673.7067
3.3 61 o_1 p4o 1.4755 524.0000 0.0000 0.0008
3.3 61 o_2p p4o 1.6090 333.0981 -726.6232 924.6198
#quartic_angle pcff+_auto 200
> Delta = Theta - Theta0
> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4
!Ver Ref I J K Theta0 K2 K3 K4
!--- --- ----- ----- ----- -------- -------- -------- --------
2.0 8 * c'_ * 120.0000 65.0000 0.0 0.0
2.0 8 *1 c'_ si_ 120.0000 34.6000 0.0 0.0
2.0 8 *2 c'_ h_ 110.0000 55.0000 0.0 0.0
2.0 8 *3 c'_ f_ 120.0000 99.0000 0.0 0.0
2.0 8 *4 c'_ s'_ 123.0000 80.0000 0.0 0.0
2.0 8 *5 c'_ s3e_ 120.0000 40.0000 0.0 0.0
2.0 8 *5 c'_ s4e_ 120.0000 40.0000 0.0 0.0
2.0 8 *5 c'_ s_ 120.0000 40.0000 0.0 0.0
2.0 8 *6 c'_ o'_ 120.0000 68.0000 0.0 0.0
2.0 8 *7 c'_ o_ 110.0000 122.0000 0.0 0.0
2.0 8 *8 c'_ n3m_ 120.0000 53.5000 0.0 0.0
2.0 8 *8 c'_ n4m_ 120.0000 53.5000 0.0 0.0
2.0 8 *8 c'_ n_ 120.0000 53.5000 0.0 0.0
2.0 8 *9 c'_ c3m_ 120.0000 40.0000 0.0 0.0
2.0 8 *9 c'_ c4m_ 120.0000 40.0000 0.0 0.0
2.0 8 *9 c'_ c_ 120.0000 40.0000 0.0 0.0
2.0 8 c_ c'_ c_ 115.0000 40.0000 0.0 0.0
2.0 8 c_ c'_ n3m_ 114.0000 82.0000 0.0 0.0
2.0 8 c_ c'_ n4m_ 114.0000 82.0000 0.0 0.0
2.0 8 c_ c'_ n_ 114.0000 82.0000 0.0 0.0
2.0 8 h_ c'_ h_ 117.0200 26.3900 0.0 0.0
2.0 8 h_ c'_ o'_ 120.0000 55.0000 0.0 0.0
2.0 8 n3m_ c'_ o'_ 125.0000 145.0000 0.0 0.0
2.0 8 n4m_ c'_ o'_ 123.0000 145.0000 0.0 0.0
2.0 8 n_ c'_ n_ 120.0000 102.0000 0.0 0.0
2.0 8 n_ c'_ o'_ 123.0000 145.0000 0.0 0.0
2.0 8 o'_ c'_ o_ 123.0000 145.0000 0.0 0.0
2.0 8 * c3m_ * 109.5000 60.0000 0.0 0.0
2.0 8 *1 c3m_ si_ 112.3000 34.6000 0.0 0.0
2.0 8 *2 c3m_ h_ 109.5000 44.0000 0.0 0.0
2.0 8 *3 c3m_ f_ 107.8000 95.0000 0.0 0.0
2.0 8 *4 c3m_ s'_ 109.5000 62.0000 0.0 0.0
2.0 8 *4 c3m_ s3e_ 109.5000 62.0000 0.0 0.0
2.0 8 *4 c3m_ s4e_ 109.5000 62.0000 0.0 0.0
2.0 8 *4 c3m_ s_ 109.5000 62.0000 0.0 0.0
2.0 8 *5 c3m_ o'_ 109.5000 70.0000 0.0 0.0
2.0 8 *5 c3m_ o3e_ 109.5000 70.0000 0.0 0.0
2.0 8 *5 c3m_ o4e_ 109.5000 70.0000 0.0 0.0
2.0 8 *5 c3m_ o_ 109.5000 70.0000 0.0 0.0
2.0 8 *6 c3m_ n3m_ 109.5000 50.0000 0.0 0.0
2.0 8 *6 c3m_ n4m_ 109.5000 50.0000 0.0 0.0
2.0 8 *6 c3m_ n_ 109.5000 50.0000 0.0 0.0
2.0 8 *7 c3m_ c3m_ 109.5000 46.0000 0.0 0.0
2.0 8 *7 c3m_ c4m_ 109.5000 46.0000 0.0 0.0
2.0 8 *7 c3m_ c_ 109.5000 46.0000 0.0 0.0
2.0 8 c3m_ c3m_ c3m_ 60.0000 46.0000 0.0 0.0
2.0 8 c3m_ c3m_ n3m_ 60.0000 50.0000 0.0 0.0
2.0 8 c3m_ c3m_ n_ 112.0000 50.0000 0.0 0.0
2.0 8 c3m_ c3m_ o3e_ 60.0000 70.0000 0.0 0.0
2.0 8 c3m_ c3m_ s3e_ 60.0000 62.0000 0.0 0.0
2.0 8 c4m_ c3m_ n_ 112.0000 50.0000 0.0 0.0
2.0 8 c_ c3m_ n_ 112.0000 50.0000 0.0 0.0
2.0 8 f_ c3m_ h_ 107.1000 62.0000 0.0 0.0
2.0 8 n3m_ c3m_ n3m_ 60.0000 50.0000 0.0 0.0
2.0 8 s3e_ c3m_ s3e_ 60.0000 62.0000 0.0 0.0
2.0 8 * c4m_ * 109.5000 60.0000 0.0 0.0
2.0 8 *1 c4m_ si_ 112.3000 34.6000 0.0 0.0
2.0 8 *2 c4m_ h_ 109.5000 44.0000 0.0 0.0
2.0 8 *3 c4m_ f_ 107.8000 95.0000 0.0 0.0
2.0 8 *4 c4m_ s'_ 109.5000 62.0000 0.0 0.0
2.0 8 *4 c4m_ s3e_ 109.5000 62.0000 0.0 0.0
2.0 8 *4 c4m_ s4e_ 109.5000 62.0000 0.0 0.0
2.0 8 *4 c4m_ s_ 109.5000 62.0000 0.0 0.0
2.0 8 *5 c4m_ o'_ 109.5000 70.0000 0.0 0.0
2.0 8 *5 c4m_ o3e_ 109.5000 70.0000 0.0 0.0
2.0 8 *5 c4m_ o4e_ 109.5000 70.0000 0.0 0.0
2.0 8 *5 c4m_ o_ 109.5000 70.0000 0.0 0.0
2.0 8 *6 c4m_ n3m_ 109.5000 50.0000 0.0 0.0
2.0 8 *6 c4m_ n4m_ 109.5000 50.0000 0.0 0.0
2.0 8 *6 c4m_ n_ 109.5000 50.0000 0.0 0.0
2.0 8 *7 c4m_ c3m_ 109.5000 46.0000 0.0 0.0
2.0 8 *7 c4m_ c4m_ 109.5000 46.0000 0.0 0.0
2.0 8 *7 c4m_ c_ 109.5000 46.0000 0.0 0.0
2.0 8 c3m_ c4m_ n_ 109.5000 60.0000 0.0 0.0
2.0 8 c4m_ c4m_ c4m_ 95.0000 46.0000 0.0 0.0
2.0 8 c4m_ c4m_ n4m_ 88.3400 50.0000 0.0 0.0
2.0 8 c4m_ c4m_ n_ 112.0000 50.0000 0.0 0.0
2.0 8 c4m_ c4m_ o4e_ 91.8400 70.0000 0.0 0.0
2.0 8 c4m_ c4m_ o_ 121.0000 46.0000 0.0 0.0
2.0 8 c4m_ c4m_ s4e_ 94.5900 62.0000 0.0 0.0
2.0 8 c_ c4m_ n_ 112.0000 50.0000 0.0 0.0
2.0 8 f_ c4m_ h_ 107.1000 62.0000 0.0 0.0
2.0 8 n4m_ c4m_ n4m_ 88.4000 50.0000 0.0 0.0
2.0 8 n4m_ c4m_ o4m_ 90.0000 70.0000 0.0 0.0
2.0 8 n4m_ c4m_ s4m_ 89.0000 62.0000 0.0 0.0
2.0 8 o4e_ c4m_ o4e_ 90.0000 70.0000 0.0 0.0
2.0 8 o4e_ c4m_ s4e_ 89.0000 70.0000 0.0 0.0
2.0 8 s4e_ c4m_ s4e_ 91.0000 62.0000 0.0 0.0
2.0 42 * c5h_ * 109.5000 60.0000 0.0 0.0
2.0 8 * c=_ * 120.0000 60.0000 0.0 0.0
2.0 8 *1 c=_ si_ 120.0000 34.6000 0.0 0.0
2.0 8 *2 c=_ h_ 120.0000 37.5000 0.0 0.0
2.0 8 *3 c=_ f_ 120.0000 96.0000 0.0 0.0
2.0 8 *4 c=_ s'_ 120.0000 40.0000 0.0 0.0
2.0 8 *4 c=_ s3e_ 120.0000 40.0000 0.0 0.0
2.0 8 *4 c=_ s4e_ 120.0000 40.0000 0.0 0.0
2.0 8 *4 c=_ s_ 120.0000 40.0000 0.0 0.0
2.0 8 *5 c=_ o'_ 120.0000 68.0000 0.0 0.0
2.0 8 *5 c=_ o_ 120.0000 68.0000 0.0 0.0
2.0 8 *6 c=_ n3m_ 120.0000 90.0000 0.0 0.0
2.0 8 *6 c=_ n4m_ 120.0000 90.0000 0.0 0.0
2.0 8 *6 c=_ n_ 120.0000 90.0000 0.0 0.0
2.0 8 *7 c=_ c3m_ 120.0000 36.2000 0.0 0.0
2.0 8 *7 c=_ c4m_ 120.0000 36.2000 0.0 0.0
2.0 8 *7 c=_ c_ 120.0000 36.2000 0.0 0.0
2.0 8 * c_ * 109.5000 60.0000 0.0 0.0
2.0 8 *1 c_ si_ 112.3000 34.6000 0.0 0.0
2.0 8 *2 c_ h_ 109.5000 44.0000 0.0 0.0
2.0 8 *3 c_ f_ 107.8000 95.0000 0.0 0.0
2.0 8 *4 c_ s'_ 109.5000 62.0000 0.0 0.0
2.0 8 *4 c_ s3m_ 109.5000 62.0000 0.0 0.0
2.0 8 *4 c_ s4m_ 109.5000 62.0000 0.0 0.0
2.0 8 *4 c_ s_ 109.5000 62.0000 0.0 0.0
2.0 8 *5 c_ o_ 109.5000 70.0000 0.0 0.0
2.0 8 *6 c_ n3m_ 109.5000 50.0000 0.0 0.0
2.0 8 *6 c_ n4m_ 109.5000 50.0000 0.0 0.0
3.6 8 *6 c_ n_ 109.5000 50.0000 0.0 0.0
2.0 8 *7 c_ c3m_ 109.5000 46.0000 0.0 0.0
2.0 8 *7 c_ c4m_ 109.5000 46.0000 0.0 0.0
2.0 8 *7 c_ c_ 109.5000 46.0000 0.0 0.0
2.0 8 c3m_ c_ n_ 114.0000 50.0000 0.0 0.0
2.0 8 c4m_ c_ n_ 114.0000 50.0000 0.0 0.0
2.0 8 c_ c_ n3m_ 114.0000 50.0000 0.0 0.0
2.0 8 c_ c_ n4m_ 114.0000 50.0000 0.0 0.0
2.0 8 c_ c_ n_ 114.0000 50.0000 0.0 0.0
2.0 8 c_ c_ o_ 110.5000 46.0000 0.0 0.0
2.0 8 c_ c_ s_ 115.0000 46.0000 0.0 0.0
2.0 8 f_ c_ h_ 107.1000 62.0000 0.0 0.0
2.0 8 * cp_ * 120.0000 65.0000 0.0 0.0
2.0 8 *1 cp_ si_ 120.0000 34.6000 0.0 0.0
2.0 8 *2 cp_ h_ 120.0000 37.0000 0.0 0.0
2.0 8 *3 cp_ f_ 120.0000 99.0000 0.0 0.0
2.0 8 *4 cp_ s'_ 120.0000 60.0000 0.0 0.0
2.0 8 *4 cp_ s3e_ 120.0000 89.0000 0.0 0.0
2.0 8 *4 cp_ s4e_ 120.0000 89.0000 0.0 0.0
2.0 8 *4 cp_ s_ 120.0000 89.0000 0.0 0.0
2.0 8 *5 cp_ o'_ 120.0000 60.0000 0.0 0.0
2.0 8 *5 cp_ o_ 120.0000 60.0000 0.0 0.0
2.0 8 *6 cp_ n3m_ 120.0000 102.0000 0.0 0.0
2.0 8 *6 cp_ n4m_ 120.0000 102.0000 0.0 0.0
2.0 8 *6 cp_ n_ 120.0000 102.0000 0.0 0.0
2.0 8 *7 cp_ c3m_ 120.0000 80.0000 0.0 0.0
2.0 8 *7 cp_ c4m_ 120.0000 80.0000 0.0 0.0
2.0 8 *7 cp_ c_ 120.0000 80.0000 0.0 0.0
2.0 8 c_ cp_ s_ 114.0000 89.0000 0.0 0.0
2.0 8 * ct_ * 180.0000 200.0000 0.0 0.0
2.0 8 * n3m_ * 109.0000 80.0000 0.0 0.0
2.0 8 *1 n3m_ si_ 109.0000 41.6000 0.0 0.0
2.0 8 *2 n3m_ f_ 109.0000 80.0000 0.0 0.0
2.0 8 *3 n3m_ h_ 110.0000 41.6000 0.0 0.0
2.0 8 *4 n3m_ s'_ 114.0000 80.0000 0.0 0.0
2.0 8 *5 n3m_ s3e_ 109.0000 80.0000 0.0 0.0
2.0 8 *5 n3m_ s4e_ 109.0000 80.0000 0.0 0.0
2.0 8 *5 n3m_ s_ 109.0000 80.0000 0.0 0.0
2.0 8 *6 n3m_ o'_ 114.0000 80.0000 0.0 0.0
2.0 8 *7 n3m_ o_ 109.0000 80.0000 0.0 0.0
2.0 8 *8 n3m_ n3m_ 109.0000 80.0000 0.0 0.0
2.0 8 *8 n3m_ n4m_ 109.0000 80.0000 0.0 0.0
2.0 8 *8 n3m_ n_ 109.0000 80.0000 0.0 0.0
2.0 8 *9 n3m_ c_ 114.0000 80.0000 0.0 0.0
2.0 8 c3m_ n3m_ c3m_ 60.0000 80.0000 0.0 0.0
2.0 8 c3m_ n3m_ c_ 113.0000 80.0000 0.0 0.0
2.0 8 c3m_ n3m_ h_ 110.0000 41.6000 0.0 0.0
2.0 8 * n4m_ * 109.0000 80.0000 0.0 0.0
2.0 8 *1 n4m_ si_ 109.0000 41.6000 0.0 0.0
2.0 8 *2 n4m_ f_ 109.0000 80.0000 0.0 0.0
2.0 8 *3 n4m_ h_ 110.0000 41.6000 0.0 0.0
2.0 8 *4 n4m_ s'_ 114.0000 80.0000 0.0 0.0
2.0 8 *5 n4m_ s3e_ 109.0000 80.0000 0.0 0.0
2.0 8 *5 n4m_ s4e_ 109.0000 80.0000 0.0 0.0
2.0 8 *5 n4m_ s_ 109.0000 80.0000 0.0 0.0
2.0 8 *6 n4m_ o'_ 114.0000 80.0000 0.0 0.0
2.0 8 *7 n4m_ o_ 109.0000 80.0000 0.0 0.0
2.0 8 *8 n4m_ n3m_ 109.0000 80.0000 0.0 0.0
2.0 8 *8 n4m_ n4m_ 109.0000 80.0000 0.0 0.0
2.0 8 *8 n4m_ n_ 109.0000 80.0000 0.0 0.0
2.0 8 *9 n4m_ c_ 110.0000 80.0000 0.0 0.0
2.0 8 c4m_ n4m_ c4m_ 91.3800 80.0000 0.0 0.0
2.0 8 c4m_ n4m_ h_ 110.0000 41.6000 0.0 0.0
2.0 8 * n_ * 120.0000 50.0000 0.0 0.0
2.0 8 *1 n_ si_ 120.0000 35.0000 0.0 0.0
2.0 8 *2 n_ f_ 120.0000 50.0000 0.0 0.0
2.0 8 *3 n_ h_ 122.0000 35.0000 0.0 0.0
2.0 8 *4 n_ s'_ 120.0000 70.0000 0.0 0.0
2.0 8 *5 n_ s3e_ 120.0000 50.0000 0.0 0.0
2.0 8 *5 n_ s4e_ 120.0000 50.0000 0.0 0.0
2.0 8 *5 n_ s_ 120.0000 50.0000 0.0 0.0
2.0 8 *6 n_ o'_ 120.0000 80.0000 0.0 0.0
2.0 8 *7 n_ o_ 120.0000 50.0000 0.0 0.0
2.0 8 *8 n_ n_ 120.0000 50.0000 0.0 0.0
2.0 8 *9 n_ c3m_ 120.0000 50.0000 0.0 0.0
2.0 8 *9 n_ c4m_ 120.0000 50.0000 0.0 0.0
2.0 8 *9 n_ c_ 120.0000 50.0000 0.0 0.0
2.0 8 * na_ * 109.0000 80.0000 0.0 0.0
2.0 8 *1 na_ si_ 109.0000 41.6000 0.0 0.0
2.0 8 *2 na_ f_ 109.0000 80.0000 0.0 0.0
2.0 8 *3 na_ h_ 110.0000 41.6000 0.0 0.0
2.0 8 *4 na_ s'_ 114.0000 80.0000 0.0 0.0
2.0 8 *5 na_ s3e_ 109.0000 80.0000 0.0 0.0
2.0 8 *5 na_ s4e_ 109.0000 80.0000 0.0 0.0
2.0 8 *5 na_ s_ 109.0000 80.0000 0.0 0.0
2.0 8 *6 na_ o'_ 114.0000 80.0000 0.0 0.0
2.0 8 *7 na_ o_ 109.0000 80.0000 0.0 0.0
2.0 8 *8 na_ n3m_ 109.0000 80.0000 0.0 0.0
2.0 8 *8 na_ n4m_ 109.0000 80.0000 0.0 0.0
2.0 8 *8 na_ n_ 109.0000 80.0000 0.0 0.0
2.0 8 *9 na_ c3m_ 109.0000 80.0000 0.0 0.0
2.0 8 *9 na_ c4m_ 109.0000 80.0000 0.0 0.0
2.0 8 *9 na_ c_ 109.0000 80.0000 0.0 0.0
3.2 38 c3m_ na_ h_ 111.0000 41.6000 0.0 0.0
3.1 36 c_ nbo_ o=n_ 117.6880 80.0000 0.0 0.0
3.1 36 o=n_ nbo_ o=n_ 124.6230 80.0000 0.0 0.0
2.0 8 * np_ * 120.0000 75.0000 0.0 0.0
2.0 8 *1 np_ si_ 120.0000 27.5000 0.0 0.0
2.0 8 *2 np_ f_ 120.0000 75.0000 0.0 0.0
2.0 8 *3 np_ h_ 120.0000 27.5000 0.0 0.0
2.0 8 *4 np_ s'_ 120.0000 75.0000 0.0 0.0
2.0 8 *4 np_ s3e_ 120.0000 75.0000 0.0 0.0
2.0 8 *4 np_ s4e_ 120.0000 75.0000 0.0 0.0
2.0 8 *4 np_ s_ 120.0000 75.0000 0.0 0.0
2.0 8 *5 np_ o'_ 120.0000 75.0000 0.0 0.0
2.0 8 *5 np_ o_ 120.0000 75.0000 0.0 0.0
2.0 8 *6 np_ n_ 120.0000 75.0000 0.0 0.0
2.0 8 *7 np_ c3m_ 120.0000 75.0000 0.0 0.0
2.0 8 *7 np_ c4m_ 120.0000 75.0000 0.0 0.0
2.0 8 *7 np_ c_ 120.0000 75.0000 0.0 0.0
2.0 8 * nt_ * 180.0000 50.0000 0.0 0.0
2.0 8 h_ o*_ h_ 104.5000 50.0000 0.0 0.0
2.0 8 c3m_ o3e_ c3m_ 58.9580 60.0000 0.0 0.0
2.0 8 c4m_ o4e_ c4m_ 91.7370 60.0000 0.0 0.0
2.0 8 * o_ * 109.5000 60.0000 0.0 0.0
3.1 28 c_ o_ s'_ 120.0000 60.0000 0.0 0.0
2.0 8 *1 o_ si_ 124.1000 56.4000 0.0 0.0
2.0 8 *2 o_ h_ 109.0000 58.5000 0.0 0.0
2.0 8 *3 o_ f_ 109.5000 60.0000 0.0 0.0
2.0 8 *4 o_ s'_ 109.5000 60.0000 0.0 0.0
2.0 8 *4 o_ s3e_ 109.5000 60.0000 0.0 0.0
2.0 8 *4 o_ s4e_ 109.5000 60.0000 0.0 0.0
2.0 8 *4 o_ s_ 109.5000 60.0000 0.0 0.0
2.0 8 *5 o_ o'_ 109.5000 60.0000 0.0 0.0
2.0 8 *5 o_ o_ 109.5000 60.0000 0.0 0.0
2.0 8 *6 o_ n3m_ 120.0000 72.0000 0.0 0.0
2.0 8 *6 o_ n4m_ 120.0010 72.0000 0.0 0.0
2.0 8 *6 o_ n_ 120.0000 72.0000 0.0 0.0
2.0 8 *7 o_ c3m_ 109.5000 60.0000 0.0 0.0
2.0 8 *7 o_ c4m_ 109.5000 60.0000 0.0 0.0
2.0 8 *7 o_ c_ 109.5000 60.0000 0.0 0.0
2.0 8 si o_ si_ 149.8000 31.1000 0.0 0.0
2.0 8 * op_ * 108.0000 75.0000 0.0 0.0
2.0 8 *1 op_ si_ 106.0000 27.5000 0.0 0.0
2.0 8 * p_ * 109.5000 150.0000 0.0 0.0
2.0 8 *1 p_ si_ 109.5000 30.0000 0.0 0.0
2.0 8 *2 p_ h_ 109.5000 45.0000 0.0 0.0
2.0 8 *3 p_ f_ 109.5000 45.0000 0.0 0.0
2.0 8 *4 p_ s'_ 120.0000 100.0000 0.0 0.0
2.0 8 *5 p_ s_ 109.5000 45.0000 0.0 0.0
2.0 8 *6 p_ o'_ 120.0000 110.0000 0.0 0.0
2.0 8 *7 p_ o_ 109.5000 45.0000 0.0 0.0
2.0 8 *8 p_ n_ 109.5000 45.0000 0.0 0.0
2.0 8 *9 p_ c3m_ 109.5000 45.0000 0.0 0.0
2.0 8 *9 p_ c4m_ 109.5000 45.0000 0.0 0.0
2.0 8 *9 p_ c_ 109.5000 45.0000 0.0 0.0
3.1 32 h_ p_ h_ 93.5000 45.0000 0.0 0.0
2.0 8 * s3e_ * 109.5000 75.0000 0.0 0.0
2.0 8 *1 s3e_ si_ 109.5000 48.0000 0.0 0.0
2.0 8 *2 s3e_ h_ 112.0000 31.8000 0.0 0.0
2.0 8 *3 s3e_ f_ 109.5000 75.0000 0.0 0.0
2.0 8 *4 s3e_ s'_ 109.5000 75.0000 0.0 0.0
2.0 8 *4 s3e_ s3e_ 103.5000 75.0000 0.0 0.0
2.0 8 *4 s3e_ s4e_ 103.5000 75.0000 0.0 0.0
2.0 8 *4 s3e_ s_ 109.5000 75.0000 0.0 0.0
2.0 8 *5 s3e_ o'_ 113.1000 42.3000 0.0 0.0
2.0 8 *5 s3e_ o_ 113.1000 42.3000 0.0 0.0
2.0 8 *6 s3e_ n3m_ 113.1000 42.3000 0.0 0.0
2.0 8 *6 s3e_ n4m_ 113.1000 42.3000 0.0 0.0
2.0 8 *6 s3e_ n_ 113.1000 42.3000 0.0 0.0
2.0 8 *7 s3e_ c3m_ 99.0000 58.0000 0.0 0.0
2.0 8 *7 s3e_ c4m_ 99.0000 58.0000 0.0 0.0
2.0 8 *7 s3e_ c_ 99.0000 58.0000 0.0 0.0
2.0 8 c3m_ s3e_ c3m_ 44.5000 58.0000 0.0 0.0
2.0 8 * s4e_ * 109.5000 75.0000 0.0 0.0
2.0 8 *1 s4e_ si_ 109.5000 48.0000 0.0 0.0
2.0 8 *2 s4e_ h_ 112.0000 31.8000 0.0 0.0
2.0 8 *3 s4e_ f_ 109.5000 75.0000 0.0 0.0
2.0 8 *4 s4e_ s'_ 109.5000 75.0000 0.0 0.0
2.0 8 *4 s4e_ s3e_ 103.5000 75.0000 0.0 0.0
2.0 8 *4 s4e_ s4e_ 103.5000 75.0000 0.0 0.0
2.0 8 *4 s4e_ s_ 109.5000 75.0000 0.0 0.0
2.0 8 *5 s4e_ o'_ 113.1000 42.3000 0.0 0.0
2.0 8 *5 s4e_ o_ 113.1000 42.3000 0.0 0.0
2.0 8 *6 s4e_ n3m_ 113.1000 42.3000 0.0 0.0
2.0 8 *6 s4e_ n4m_ 113.1000 42.3000 0.0 0.0
2.0 8 *6 s4e_ n_ 113.1000 42.3000 0.0 0.0
2.0 8 *7 s4e_ c3m_ 99.0000 58.0000 0.0 0.0
2.0 8 *7 s4e_ c4m_ 99.0000 58.0000 0.0 0.0
2.0 8 *7 s4e_ c_ 99.0000 58.0000 0.0 0.0
2.0 8 c4m_ s4e_ c4m_ 85.9200 58.0000 0.0 0.0
2.0 8 * s_ * 109.5000 50.0000 0.0 0.0
2.0 8 *1 s_ si_ 109.5000 48.0000 0.0 0.0
2.0 8 *2 s_ h_ 112.0000 31.8000 0.0 0.0
2.0 8 *3 s_ f_ 109.5000 75.0000 0.0 0.0
2.0 8 *4 s_ s'_ 109.5000 75.0000 0.0 0.0
2.0 8 *4 s_ s3e_ 103.5000 75.0000 0.0 0.0
2.0 8 *4 s_ s4e_ 103.5000 75.0000 0.0 0.0
2.0 8 *4 s_ s_ 103.5000 75.0000 0.0 0.0
2.0 8 *5 s_ o'_ 113.1000 42.3000 0.0 0.0
2.0 8 *5 s_ o_ 113.1000 42.3000 0.0 0.0
2.0 8 *6 s_ n3m_ 113.1000 42.3000 0.0 0.0
2.0 8 *6 s_ n4m_ 113.1000 42.3000 0.0 0.0
2.0 8 *6 s_ n_ 113.1000 42.3000 0.0 0.0
2.0 8 *7 s_ c3m_ 99.0000 58.0000 0.0 0.0
2.0 8 *7 s_ c4m_ 99.0000 58.0000 0.0 0.0
2.0 8 *7 s_ c_ 102.0000 58.0000 0.0 0.0
3.1 28 c_ s'_ o-_ 104.4000 50.0000 0.0 0.0
3.1 28 cp_ s'_ o-_ 104.4000 50.0000 0.0 0.0
3.1 28 o-_ s'_ o_ 103.7000 50.0000 0.0 0.0
3.1 28 o-_ s'_ o-_ 114.7000 50.0000 0.0 0.0
2.0 8 * si_ * 113.5000 44.4000 0.0 0.0
2.0 8 *1 si_ si_ 113.4000 33.3000 0.0 0.0
2.0 8 *2 si_ h_ 112.0000 31.8000 0.0 0.0
2.0 8 *3 si_ f_ 117.3000 44.1000 0.0 0.0
2.0 8 *4 si_ s_ 113.1000 42.3000 0.0 0.0
2.0 8 *5 si_ o_ 113.1000 42.3000 0.0 0.0
2.0 8 *6 si_ n_ 113.5000 44.4000 0.0 0.0
2.0 8 *7 si_ c3m_ 113.5000 44.4000 0.0 0.0
2.0 8 *7 si_ c4m_ 113.5000 44.4000 0.0 0.0
2.0 8 *7 si_ c_ 113.5000 44.4000 0.0 0.0
2.0 8 * sp_ * 92.5670 120.0000 0.0 0.0
2.0 8 *1 sp_ si_ 96.0000 48.0000 0.0 0.0
2.0 8 *2 sp_ h_ 96.0000 48.0000 0.0 0.0
2.0 8 *3 sp_ f_ 92.5670 126.5060 0.0 0.0
2.0 8 *4 sp_ s'_ 92.5670 126.5060 0.0 0.0
2.0 8 *4 sp_ s_ 92.5670 126.5060 0.0 0.0
2.0 8 *5 sp_ o'_ 92.5670 126.5060 0.0 0.0
2.0 8 *5 sp_ o_ 92.5670 126.5060 0.0 0.0
2.0 8 *6 sp_ n_ 92.5670 126.5060 0.0 0.0
2.0 8 *7 sp_ c3m_ 92.5670 126.5060 0.0 0.0
2.0 8 *7 sp_ c4m_ 92.5670 126.5060 0.0 0.0
2.0 8 *7 sp_ c_ 92.5670 126.5060 0.0 0.0
#quartic_angle pcff+ 200
> Delta = Theta - Theta0
> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4
!Ver Ref I J K Theta0 K2 K3 K4
!--- --- ----- ----- ----- -------- -------- -------- --------
3.3 59 c as c 98.2157 33.7756 -59.8430 481.4325
3.3 59 c as h 95.6367 74.1604 0.0000 0.0000
3.3 59 h as h 92.0830 47.5682 0.0000 0.0000
3.3 56 o az o 135.0000 -43.2618 0.0000 14.5512
3.3 56 o az oah 135.0000 -43.2618 0.0000 14.5512
3.2 50 n3b b3n n3b 120.0000 65.1497 0.0000 0.0000
3.3 59 as c c 110.2033 38.9543 0.0000 0.0000
3.3 59 as c h 106.2585 24.1769 0.0000 0.0000
1.0 7 c c ct 112.7000 58.3500 0.0000 0.0000
3.2 48 c c f 109.5000 68.3710 0.0000 0.0000
1.0 3 c c n_2 114.3018 42.6589 -10.5464 -9.3243
3.2 37 c c n_4c 110.3740 70.6752 -0.0757 0.0687
1.0 7 ct c h 108.5000 35.0000 0.0000 0.0000
3.2 47 f c f 109.1000 71.9700 0.0000 0.0000
3.2 37 h c n_4c 101.6035 40.3668 -3.6124 7.1087
1.0 6 o1= c2= o1= 180.0000 57.1000 0.0000 0.0000
1.0 6 s1= c2= s1= 180.0000 48.0000 0.0000 0.0000
3.1 38 c3h c3h c3h 112.6700 39.5160 -7.4430 -9.5583
3.2 43 c3h c3h c3h 60.0000 39.5160 -7.4430 -9.5583
3.2 43 c3h c3h o3e 60.0000 39.5160 -7.4430 -9.5583
3.2 38 c3h c3h h 110.7700 41.4530 -10.6040 5.1290
3.2 38 h c3h h 107.6600 39.6410 -12.9210 -2.4318
3.2 47 o1c- c3o- o1c- 120.0000 53.3734 0.0000 0.0000
3.1 38 c4h c4h c4h 112.6700 39.5160 -7.4430 -9.5583
3.2 38 c4h c4h c4h 90.0000 39.5160 -7.4430 -9.5583
3.2 38 c4h c4h h 110.7700 41.4530 -10.6040 5.1290
3.2 38 h c4h h 107.6600 39.6410 -12.9210 -2.4318
3.2 42 c5h c5h c5h 103.6420 39.5160 -7.4430 -9.5583
3.2 42 c5h c5h h 110.7700 41.4530 -10.6040 5.1290
3.2 42 h c5h h 107.6600 39.6410 -12.9210 -2.4318
3.2 35 n_2 c_1 n_2 115.5292 104.0857 -36.7315 24.2616
2.0 16 o_1r cl4 o_1r 112.2363 108.1226 -24.1496 -23.3346
1.0 10 c ct nt 180.0000 200.0000 0.0000 0.0000
1.0 7 ct ct c 180.0000 150.0000 0.0000 0.0000
1.0 7 ct ct h 180.0000 112.0000 0.0000 0.0000
1.0 6 o1= n2o o1= 134.1000 150.0000 -82.1013 -40.0005
3.2 50 b3n n3b b3n 120.0000 84.5370 0.0000 0.0000
1.0 3 c n_2 c 117.7520 60.4647 -29.6188 0.0000
3.2 54 c n4o c 109.4667 42.5453 -25.6024 211.5122
3.2 54 c n4o o1n4 109.4667 42.5453 -25.6024 211.5122
3.2 46 o1n- n_3- o1n- 120.0000 105.0000 0.0000 0.0000
3.2 37 c n_4c c 109.4667 42.5453 -25.6024 211.5122
2.0 16 h_1p n_4 h_1p 112.3721 33.6147 -7.5598 -7.2604
2.1 16 h_1p n_4 h_1p 112.3383 33.5174 -6.9693 -0.0001
3.3 56 az o az 109.4700 29.2285 -7.8190 26.7289
3.3 58 c o_2 c_1 109.4700 61.2868 -28.9786 7.9929
3.3 61 c o_2 p= 118.2833 35.0010 -10.3597 -7.8699
3.3 55 hos osh sio 123.4920 14.8634 -17.2643 57.7495
3.3 55 hos osi sz 122.8880 23.7764 -19.8152 9.6331
1.0 23 sio osi sio 157.0260 27.0740 -19.5576 8.5000
3.3 55 sio osi sz 157.0260 27.0740 -19.5576 8.5000
3.3 55 sio oss sz 157.0260 27.0740 -19.5576 8.5000
3.3 55 sz osi sz 157.0260 27.0740 -19.5576 8.5000
3.3 55 sz oss sz 138.7500 10.4180 0.0000 0.0000
3.2 43 c3h o3e c3h 60.0000 39.5160 -7.4430 -9.5583
3.3 61 o_1 p= o_2 114.9000 63.0624 -19.7404 -14.3290
3.3 61 o_2 p= o_2 101.4000 87.7686 -4.5699 -17.8523
3.2 44 f p6- f 135.0000 -29.2016 0.0000 22.6071
3.2 39 c sio osh 114.9060 23.0218 -31.3993 24.9814
3.2 39 osh sio osi 110.6930 70.3069 -6.9375 0.0000
3.3 55 h sz h 106.0360 48.9872 -9.1607 0.0000
3.3 55 h sz osi 107.3550 57.6643 -10.6506 4.6274
3.3 55 h sz oss 107.3550 57.6643 -10.6506 4.6274
3.3 55 osi sz osh 110.6930 70.3069 -6.9375 0.0000
3.3 55 osi sz osi 110.6930 70.3069 -6.9375 0.0000
3.3 55 osi sz oss 110.6930 70.3069 -6.9375 0.0000
3.3 55 oss sz oss 109.4700 59.1870 0.0000 0.0000
1.0 6 o1= s2= o1= 119.3000 115.2627 -35.6278 -26.1261
3.6 68 o1S- s4o- o1S- 109.4667 87.6366 -98.5283 174.8890
#torsion_3 pcff+_auto 200
> E = SUM(n=1,3) { V(n) * [ 1 + cos(n*Phi - Phi0(n)) ] }
!Ver Ref I J K L V(1) Phi1(0) V(2) Phi2(0) V(3) Phi3(0)
!--- --- ----- ----- ----- ----- -------- ------- -------- ------- -------- -------
2.0 8 * az_ o_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c'_ c'_ * 0.0000 0.0 0.4500 0.0 0.0000 0.0
2.0 8 * c'_ c=_ * 0.0000 0.0 0.4500 0.0 0.0000 0.0
2.0 8 * c'_ c=_1 * 0.0000 0.0 0.4500 0.0 0.0000 0.0
2.0 8 * c'_ c=_2 * 0.0000 0.0 0.4500 0.0 0.0000 0.0
2.0 8 * c'_ c=_3 * 0.0000 0.0 0.4500 0.0 0.0000 0.0
2.0 8 * c'_ c_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c'_ cp_ * 0.0000 0.0 2.5000 0.0 0.0000 0.0
2.0 8 * c'_ ct_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c'_ n3n_ * 0.0000 0.0 0.7000 0.0 0.0000 0.0
2.0 8 * c'_ n=_ * 0.0000 0.0 0.9000 0.0 0.0000 0.0
2.0 8 * c'_ n=_1 * 0.0000 0.0 0.9000 0.0 0.0000 0.0
2.0 8 * c'_ n=_2 * 0.0000 0.0 0.9000 0.0 0.0000 0.0
2.0 8 * c'_ n=_3 * 0.0000 0.0 0.9000 0.0 0.0000 0.0
2.0 8 * c'_ n_ * 0.0000 0.0 3.2000 0.0 0.0000 0.0
2.0 8 * c'_ n_ h_ 0.0000 0.0 1.2000 0.0 0.0000 0.0
3.1 35 * c'_ na_ * 0.0000 0.0 3.2000 0.0 0.0000 0.0
2.0 8 * c'_ np_ * 0.0000 0.0 5.0000 0.0 0.0000 0.0
2.0 8 * c'_ np_ h 0.0000 0.0 1.0000 0.0 0.0000 0.0
2.0 8 * c'_ o_ * 0.0000 0.0 2.2500 0.0 0.0000 0.0
2.0 8 * c'_ op_ * 0.0000 0.0 2.2500 0.0 0.0000 0.0
2.0 8 * c'_ s_ * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * c'_ si_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c'_ sp_ * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * c+_ n_ * 0.0000 0.0 3.4000 0.0 0.0000 0.0
2.0 8 * c=_ c=_ * 0.0000 0.0 4.0750 0.0 0.0000 0.0
2.0 8 * c=_ c_ * 0.0000 0.0 0.0000 0.0 0.2110 0.0
2.0 8 * c=_ cp_ * 0.0000 0.0 0.5000 0.0 0.0000 0.0
2.0 8 * c=_ ct_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c=_ n3n_ * 0.0000 0.0 0.5000 0.0 0.0000 0.0
2.0 8 * c=_ n=_ * 0.0000 0.0 8.1500 0.0 0.0000 0.0
2.0 8 * c=_ n_ * 0.0000 0.0 1.2500 0.0 0.0000 0.0
2.0 8 * c=_ na_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c=_ np_ * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * c=_ np_ h_ 0.0000 0.0 0.7500 0.0 0.0000 0.0
2.0 8 * c=_ o_ * 0.0000 0.0 0.9000 0.0 0.0000 0.0
2.0 8 * c=_ op_ * 0.0000 0.0 4.0000 0.0 0.0000 0.0
2.0 8 * c=_ p_ * 0.0000 0.0 1.2500 0.0 0.0000 0.0
2.0 8 * c=_ s_ * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * c=_ si_ * 0.0000 0.0 0.0000 0.0 0.2110 0.0
2.0 8 * c=_ sp_ * 0.0000 0.0 6.0000 0.0 0.0000 0.0
2.0 8 * c=_1 c=_1 * 0.0000 0.0 0.6250 0.0 0.0000 0.0
2.0 8 * c=_1 c=_2 * 0.0000 0.0 0.6250 0.0 0.0000 0.0
2.0 8 * c=_1 c=_3 * 0.0000 0.0 4.0750 0.0 0.0000 0.0
2.0 8 * c=_1 c_ * 0.0000 0.0 0.0000 0.0 0.2110 0.0
2.0 8 * c=_1 cp_ * 0.0000 0.0 0.5000 0.0 0.0000 0.0
2.0 8 * c=_1 ct_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c=_1 n3n_ * 0.0000 0.0 0.7000 0.0 0.0000 0.0
2.0 8 * c=_1 n=_1 * 0.0000 0.0 0.6250 0.0 0.0000 0.0
2.0 8 * c=_1 n=_2 * 0.0000 0.0 0.6250 0.0 0.0000 0.0
2.0 8 * c=_1 n=_3 * 0.0000 0.0 8.1500 0.0 0.0000 0.0
2.0 8 * c=_1 n_ * 0.0000 0.0 1.2500 0.0 0.0000 0.0
2.0 8 * c=_1 na_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c=_1 np_ * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * c=_1 np_ h_ 0.0000 0.0 0.7500 0.0 0.0000 0.0
2.0 8 * c=_1 o_ * 0.0000 0.0 0.9000 0.0 0.0000 0.0
2.0 8 * c=_1 op_ * 0.0000 0.0 4.0000 0.0 0.0000 0.0
2.0 8 * c=_1 p_ * 0.0000 0.0 1.2500 0.0 0.0000 0.0
2.0 8 * c=_1 s_ * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * c=_1 si_ * 0.0000 0.0 0.0000 0.0 0.2110 0.0
2.0 8 * c=_1 sp_ * 0.0000 0.0 6.0000 0.0 0.0000 0.0
2.0 8 * c=_2 c=_2 * 0.0000 0.0 3.0000 0.0 0.0000 0.0
2.0 8 * c=_2 c=_3 * 0.0000 0.0 0.6250 0.0 0.0000 0.0
2.0 8 * c=_2 c_ * 0.0000 0.0 0.0000 0.0 0.2110 0.0
2.0 8 * c=_2 cp_ * 0.0000 0.0 0.5000 0.0 0.0000 0.0
2.0 8 * c=_2 ct_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c=_2 n3n_ * 0.0000 0.0 0.7000 0.0 0.0000 0.0
2.0 8 * c=_2 n=_1 * 0.0000 0.0 0.6250 0.0 0.0000 0.0
2.0 8 * c=_2 n=_2 * 0.0000 0.0 2.5000 0.0 0.0000 0.0
2.0 8 * c=_2 n=_3 * 0.0000 0.0 0.6250 0.0 0.0000 0.0
2.0 8 * c=_2 n_ * 0.0000 0.0 1.2500 0.0 0.0000 0.0
2.0 8 * c=_2 na_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c=_2 np_ * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * c=_2 np_ h_ 0.0000 0.0 0.7500 0.0 0.0000 0.0
2.0 8 * c=_2 o_ * 0.0000 0.0 0.9000 0.0 0.0000 0.0
2.0 8 * c=_2 op_ * 0.0000 0.0 4.0000 0.0 0.0000 0.0
2.0 8 * c=_2 p_ * 0.0000 0.0 1.2500 0.0 0.0000 0.0
2.0 8 * c=_2 s_ * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * c=_2 si_ * 0.0000 0.0 0.0000 0.0 0.2110 0.0
2.0 8 * c=_2 sp_ * 0.0000 0.0 6.0000 0.0 0.0000 0.0
2.0 8 * c=_3 c=_3 * 0.0000 0.0 4.0750 0.0 0.0000 0.0
2.0 8 * c=_3 c_ * 0.0000 0.0 0.0000 0.0 0.2110 0.0
2.0 8 * c=_3 cp_ * 0.0000 0.0 0.5000 0.0 0.0000 0.0
2.0 8 * c=_3 ct_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c=_3 n3n_ * 0.0000 0.0 0.7000 0.0 0.0000 0.0
2.0 8 * c=_3 n=_1 * 0.0000 0.0 8.1500 0.0 0.0000 0.0
2.0 8 * c=_3 n=_2 * 0.0000 0.0 0.6250 0.0 0.0000 0.0
2.0 8 * c=_3 n=_3 * 0.0000 0.0 8.1500 0.0 0.0000 0.0
2.0 8 * c=_3 n_ * 0.0000 0.0 1.2500 0.0 0.0000 0.0
2.0 8 * c=_3 na_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c=_3 np_ * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * c=_3 np_ h_ 0.0000 0.0 0.7500 0.0 0.0000 0.0
2.0 8 * c=_3 o_ * 0.0000 0.0 0.9000 0.0 0.0000 0.0
2.0 8 * c=_3 op_ * 0.0000 0.0 4.0000 0.0 0.0000 0.0
2.0 8 * c=_3 p_ * 0.0000 0.0 1.2500 0.0 0.0000 0.0
2.0 8 * c=_3 s_ * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * c=_3 si_ * 0.0000 0.0 0.0000 0.0 0.2110 0.0
2.0 8 * c=_3 sp_ * 0.0000 0.0 6.0000 0.0 0.0000 0.0
2.0 8 * c_ c_ * 0.0000 0.0 0.0000 0.0 0.1580 0.0
2.0 8 * c_ cp_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c_ ct_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c_ n3n_ * 0.0000 0.0 0.0000 0.0 0.0500 0.0
2.0 8 * c_ n=_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c_ n=_1 * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c_ n=_2 * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c_ n=_3 * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c_ n_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c_ na_ * 0.0000 0.0 0.0000 0.0 0.0500 0.0
2.0 8 * c_ np_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c_ o_ * 0.0000 0.0 0.0000 0.0 0.1300 0.0
2.0 8 * c_ o'_ * 0.0000 0.0 0.0000 0.0 0.1300 0.0
2.0 8 * c_ p_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * c_ s_ * 0.0000 0.0 0.0000 0.0 0.1367 0.0
2.0 8 * c_ si_ * 0.0000 0.0 0.0000 0.0 0.1111 0.0
2.0 8 * cp_ cp_ * 0.0000 0.0 3.0000 0.0 0.0000 0.0
2.0 8 * cp_ ct_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * cp_ n3n_ * 0.0000 0.0 0.5000 0.0 0.0000 0.0
2.0 8 * cp_ n=_ * 0.0000 0.0 1.2500 0.0 0.0000 0.0
2.0 8 * cp_ n=_1 * 0.0000 0.0 1.2500 0.0 0.0000 0.0
2.0 8 * cp_ n=_2 * 0.0000 0.0 1.2500 0.0 0.0000 0.0
2.0 8 * cp_ n=_3 * 0.0000 0.0 1.2500 0.0 0.0000 0.0
2.0 8 * cp_ n_ * 0.0000 0.0 2.2500 0.0 0.0000 0.0
2.0 8 * cp_ na_ * 0.0000 0.0 2.2500 0.0 0.0000 0.0
3.1 36 * cp_ nbo_ * 0.0000 0.0 1.1600 0.0 0.0000 0.0
2.0 8 * cp_ np_ * 0.0000 0.0 2.0000 0.0 0.0000 0.0
2.0 8 * cp_ np_ h_ 0.0000 0.0 1.0000 0.0 0.0000 0.0
2.0 8 * cp_ o_ * 0.0000 0.0 1.8000 0.0 0.0000 0.0
2.0 8 * cp_ o_ h_ 0.0000 0.0 0.7500 0.0 0.0000 0.0
2.0 8 * cp_ op_ * 0.0000 0.0 6.0000 0.0 0.0000 0.0
2.0 8 * cp_ p_ * 0.0000 0.0 0.0000 0.0 0.2500 0.0
2.0 8 * cp_ s_ * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * cp_ si_ * 0.0000 0.0 0.0000 0.0 0.1667 0.0
2.0 8 * cp_ sp_ * 0.0000 0.0 6.0000 0.0 0.0000 0.0
2.0 8 * ct_ ct_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * ct_ n3n_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.1 31 * ct_ n=_1 * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * ct_ n_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * ct_ na_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * ct_ np_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * ct_ o_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * ct_ s_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * ct_ si_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * n3n_ n3n_ * 0.0000 0.0 0.0500 0.0 0.0000 0.0
2.0 8 * n3n_ n=_ * 0.0000 0.0 0.0500 0.0 0.0000 0.0
2.0 8 * n3n_ n=_1 * 0.0000 0.0 0.0500 0.0 0.0000 0.0
2.0 8 * n3n_ n=_2 * 0.0000 0.0 0.0500 0.0 0.0000 0.0
2.0 8 * n3n_ n=_3 * 0.0000 0.0 0.0500 0.0 0.0000 0.0
2.0 8 * n3n_ n_ * 0.0000 0.0 0.0500 0.0 0.0000 0.0
2.0 8 * n3n_ na_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * n3n_ np_ * 0.0000 0.0 0.0500 0.0 0.0000 0.0
2.0 8 * n3n_ o_ * 0.0000 0.0 0.0000 0.0 0.3000 0.0
2.0 8 * n3n_ s_ * 0.0000 0.0 0.3000 0.0 0.0000 0.0
2.0 8 * n3n_ si_ * 0.0000 0.0 0.0000 0.0 0.0500 0.0
2.0 8 * n=_ n=_ * 0.0000 0.0 15.0000 0.0 0.0000 0.0
2.0 8 * n=_ n_ * 0.0000 0.0 0.7500 0.0 0.0000 0.0
2.0 8 * n=_ na_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * n=_ np_ * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * n=_ np_ h_ 0.0000 0.0 0.7500 0.0 0.0000 0.0
2.0 8 * n=_ o_ * 0.0000 0.0 0.7000 0.0 0.0000 0.0
2.0 8 * n=_ s_ * 0.0000 0.0 0.7000 0.0 0.0000 0.0
2.0 8 * n=_ si_ * 0.0000 0.0 0.2333 0.0 0.0000 0.0
2.0 8 * n=_1 n=_1 * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * n=_1 n=_2 * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * n=_1 n=_3 * 0.0000 0.0 15.0000 0.0 0.0000 0.0
2.0 8 * n=_1 n_ * 0.0000 0.0 0.7500 0.0 0.0000 0.0
2.0 8 * n=_1 na_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * n=_1 np_ * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * n=_1 np_ h_ 0.0000 0.0 0.7500 0.0 0.0000 0.0
2.0 8 * n=_1 o_ * 0.0000 0.0 0.7000 0.0 0.0000 0.0
2.0 8 * n=_1 s_ * 0.0000 0.0 0.7000 0.0 0.0000 0.0
2.0 8 * n=_1 si_ * 0.0000 0.0 0.2333 0.0 0.0000 0.0
2.0 8 * n=_2 n=_2 * 0.0000 0.0 7.5000 0.0 0.0000 0.0
2.0 8 * n=_2 n=_3 * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * n=_2 n_ * 0.0000 0.0 0.7500 0.0 0.0000 0.0
2.0 8 * n=_2 na_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * n=_2 np_ * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * n=_2 np_ h_ 0.0000 0.0 0.7500 0.0 0.0000 0.0
2.0 8 * n=_2 o_ * 0.0000 0.0 0.7000 0.0 0.0000 0.0
2.0 8 * n=_2 s_ * 0.0000 0.0 0.7000 0.0 0.0000 0.0
2.0 8 * n=_2 si_ * 0.0000 0.0 0.2333 0.0 0.0000 0.0
2.0 8 * n=_3 n=_3 * 0.0000 0.0 15.0000 0.0 0.0000 0.0
2.0 8 * n=_3 n_ * 0.0000 0.0 0.7500 0.0 0.0000 0.0
2.0 8 * n=_3 na_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * n=_3 np_ * 0.0000 0.0 1.5000 0.0 0.0000 0.0
2.0 8 * n=_3 np_ h_ 0.0000 0.0 0.7500 0.0 0.0000 0.0
2.0 8 * n=_3 o_ * 0.0000 0.0 0.7000 0.0 0.0000 0.0
2.0 8 * n=_3 s_ * 0.0000 0.0 0.7000 0.0 0.0000 0.0
2.0 8 * n=_3 si_ * 0.0000 0.0 0.2333 0.0 0.0000 0.0
2.0 8 * n_ n_ * 0.0000 0.0 0.3750 0.0 0.0000 0.0
2.0 8 * n_ na_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * n_ np_ * 0.0000 0.0 0.7500 0.0 0.0000 0.0
2.0 8 * n_ np_ h_ 0.0000 0.0 0.3750 0.0 0.0000 0.0
2.0 8 * n_ o_ * 0.0000 0.0 0.5000 0.0 0.0000 0.0
2.0 8 * n_ s_ * 0.0000 0.0 0.5000 0.0 0.0000 0.0
2.0 8 * n_ si_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * na_ na_ * 0.0000 0.0 0.0000 0.0 0.2500 0.0
2.0 8 * na_ np_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * na_ o_ * 0.0000 0.0 0.0000 0.0 0.0975 0.0
2.0 8 * na_ s_ * 0.0000 0.0 0.0000 0.0 0.0975 0.0
2.0 8 * na_ si_ * 0.0000 0.0 0.0000 0.0 0.0667 0.0
2.0 8 * np_ np_ * 0.0000 0.0 11.0000 0.0 0.0000 0.0
2.0 8 * np_ np_ h_ 0.0000 0.0 5.5000 0.0 0.0000 0.0
2.0 8 * np_ o_ * 0.0000 0.0 1.0000 0.0 0.0000 0.0
2.0 8 h_ np_ o_ * 0.0000 0.0 0.5000 0.0 0.0000 0.0
2.0 8 * np_ op_ * 0.0000 0.0 11.0000 0.0 0.0000 0.0
2.0 8 h_ np_ op_ * 0.0000 0.0 5.5000 0.0 0.0000 0.0
2.0 8 * np_ s_ * 0.0000 0.0 1.0000 0.0 0.0000 0.0
2.0 8 h_ np_ s_ * 0.0000 0.0 0.5000 0.0 0.0000 0.0
2.0 8 * np_ si_ * 0.0000 0.0 0.2500 0.0 0.0000 0.0
2.0 8 h_ np_ si_ * 0.0000 0.0 0.1250 0.0 0.0000 0.0
2.0 8 * np_ sp_ * 0.0000 0.0 10.0000 0.0 0.0000 0.0
2.0 8 h_ np_ sp_ * 0.0000 0.0 5.5000 0.0 0.0000 0.0
2.0 8 * o_ o_ * 0.0000 0.0 0.0000 0.0 1.0000 0.0
2.0 8 * o_ p_ * 0.0000 0.0 0.0000 0.0 0.3750 0.0
2.0 8 * o_ s_ * 0.0000 0.0 0.0000 0.0 1.0000 0.0
2.0 8 * o_ si_ * 0.0000 0.0 0.0000 0.0 0.3333 0.0
2.0 8 * p_ s_ * 0.0000 0.0 0.0000 0.0 0.3750 0.0
2.0 8 * p_ si_ * 0.0000 0.0 0.0000 0.0 0.0000 0.0
2.0 8 * s_ s_ * 0.0000 0.0 5.5000 0.0 0.0000 0.0
2.0 8 * s_ si_ * 0.0000 0.0 0.0000 0.0 0.2333 0.0
2.0 8 * si_ si_ * 0.0000 0.0 0.0000 0.0 0.1667 0.0
#torsion_3 pcff+ 200
> E = SUM(n=1,3) { V(n) * [ 1 + cos(n*Phi - Phi0(n)) ] }
!Ver Ref I J K L V(1) Phi1(0) V(2) Phi2(0) V(3) Phi3(0)
!--- --- ----- ----- ----- ----- -------- ------- -------- ------- -------- -------
3.3 59 c as c c 0.0000 0.0 0.0000 0.0 -1.2504 0.0
3.3 59 c as c h -0.1281 0.0 1.2259 0.0 -0.1772 0.0
3.3 59 h as c c -0.1503 0.0 0.0000 0.0 -0.2407 0.0
3.3 59 h as c h 0.0000 0.0 0.0000 0.0 -0.1270 0.0
3.3 56 o az oah hoa 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.2 50 n3b b3n n3b b3n 4.0000 0.0 1.0000 0.0 0.0000 0.0
1.0 3 c_1 c n_2 c 0.0000 0.0 0.0000 0.0 -0.2263 0.0
1.0 3 h c n_2 c 0.0000 0.0 0.0000 0.0 -0.0388 0.0
3.2 37 c c n_4c c 0.0000 0.0 0.0000 0.0 -0.0402 0.0
3.2 37 h c n_4c c 0.0000 0.0 0.0000 0.0 -0.0500 0.0
3.3 59 as c c c 0.5260 0.0 1.1392 0.0 0.0295 0.0
3.3 59 as c c h -0.2328 0.0 0.7657 0.0 -0.0787 0.0
1.0 7 c c c ct 0.0000 0.0 0.0514 0.0 -0.1430 0.0
3.2 48 c c c f -6.0312 0.0 1.4612 0.0 -0.5582 0.0
3.2 37 c c c n_4c 0.0000 0.0 0.0000 0.0 -0.1608 0.0
1.0 7 ct c c h 0.0000 0.0 0.0000 0.0 0.3660 0.0
1.0 7 c c ct ct 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.2 47 f c c f -10.9669 0.0 2.6091 0.0 0.2882 0.0
3.2 37 h c c n_4c 0.0000 0.0 0.0000 0.0 -0.1608 0.0
1.0 7 h c ct ct 0.0000 0.0 0.0000 0.0 0.0000 0.0
1.0 10 c c ct nt 0.0000 0.0 0.0000 0.0 0.0000 0.0
1.0 10 h c ct nt 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.3 61 c c o_2 p= -0.5203 0.0 -0.3028 0.0 -0.3450 0.0
2.0 17 c= c o_2 c_2 0.0000 0.0 0.0000 0.0 -0.0882 0.0
3.3 61 h c o_2 p= 0.5302 0.0 0.0000 0.0 -0.3966 0.0
3.2 39 c c sio osh -1.3513 0.0 0.0000 0.0 -0.0580 0.0
3.2 39 h c sio osh -1.3513 0.0 0.0000 0.0 -0.0580 0.0
1.0 7 c ct ct c 0.0000 0.0 0.0000 0.0 0.0000 0.0
1.0 7 c ct ct h 0.0000 0.0 0.0000 0.0 0.0000 0.0
1.0 7 h ct ct h 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.2 38 c3h c3h c3h c3h 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.2 38 c3h c3h c3h h 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.2 38 h c3h c3h h 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.2 38 c4h c4h c4h c4h 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.2 38 c4h c4h c4h h 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.2 38 h c4h c4h h 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.2 42 c5h c5h c5h c5h 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.2 42 c5h c5h c5h h 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.2 42 h c5h c5h h 0.0000 0.0 0.0000 0.0 0.0000 0.0
3.2 39 hos osh sio c -0.6741 0.0 0.3661 0.0 -0.1008 0.0
3.3 55 hos osh sio o -0.6741 0.0 0.3661 0.0 -0.1008 0.0
3.2 39 hos osh sio osi -0.6741 0.0 0.3661 0.0 -0.1008 0.0
3.3 55 hos osh sio oss -0.6741 0.0 0.3661 0.0 -0.1008 0.0
3.3 55 hos osh sio osh -0.6741 0.0 0.3661 0.0 -0.1008 0.0
3.3 55 hos osh sz osi -0.6741 0.0 0.3661 0.0 -0.1008 0.0
3.3 55 hos osh sz oss -0.6741 0.0 0.3661 0.0 -0.1008 0.0
3.2 39 sio osi sio osh 0.3000 0.0 0.3658 0.0 0.0000 0.0
3.3 55 sz osi sio c 0.0000 0.0 0.0000 0.0 -0.1300 0.0
3.3 55 sz osi sio h 0.0000 0.0 0.0000 0.0 -0.1300 0.0
3.3 55 sz osi sz h 0.0000 0.0 0.0000 0.0 -0.1300 0.0
3.3 55 sz osi sio o 0.0000 0.0 0.0000 0.0 -0.1300 0.0
3.3 55 hos osi sz osi -0.6741 0.0 0.3661 0.0 -0.1008 0.0
3.3 55 hos osi sz oss -0.6741 0.0 0.3661 0.0 -0.1008 0.0
3.3 55 sio osi sio osh 0.3000 0.0 0.3658 0.0 0.0000 0.0
3.3 55 sio osi sio osi 0.3000 0.0 0.3658 0.0 0.0000 0.0
3.3 55 sio osi sio oss 0.3000 0.0 0.3658 0.0 0.0000 0.0
3.3 55 sio osi sz osh 0.3000 0.0 0.3658 0.0 0.0000 0.0
3.3 55 sio osi sz osi 0.3000 0.0 0.3658 0.0 0.0000 0.0
3.3 55 sio osi sz oss 0.3000 0.0 0.3658 0.0 0.0000 0.0
3.3 55 sz osi sz osi 0.3000 0.0 0.3658 0.0 0.0000 0.0
3.3 55 sz osi sz oss 0.3000 0.0 0.3658 0.0 0.0000 0.0
3.3 55 sio oss sio osi 0.3000 0.0 0.3658 0.0 0.0000 0.0
3.3 55 sio oss sio h 0.0000 0.0 0.0000 0.0 -0.1300 0.0
3.3 55 sio oss sio osh 0.3000 0.0 0.3658 0.0 0.0000 0.0
3.3 55 sio oss sio oss -0.18201 0.0 -0.32183 0.0 -0.17695 0.0
3.3 55 sio oss sz oss -0.18201 0.0 -0.32183 0.0 -0.17695 0.0
3.3 55 sz oss sio hsi 0.0000 0.0 0.0000 0.0 -0.1300 0.0
3.3 55 sz oss sz h 0.0000 0.0 0.0000 0.0 -0.1300 0.0
3.3 55 sz oss sio osi 0.3000 0.0 0.3658 0.0 0.0000 0.0
3.3 55 sz oss sz osi 0.3000 0.0 0.3658 0.0 0.0000 0.0
3.3 55 sz oss sio oss -0.18201 0.0 -0.32183 0.0 -0.17695 0.0
3.3 55 sz oss sz oss -0.18201 0.0 -0.32183 0.0 -0.17695 0.0
3.3 61 c o_2 p= o_1 5.7083 0.0 2.1176 0.0 0.0000 0.0
3.3 61 c o_2 p= o_2 5.7083 0.0 2.1176 0.0 0.0000 0.0
#wilson_out_of_plane pcff+ 200
> E = K * (Chi - Chi0)^2
!Ver Ref I J K L KChi Chi0
!--- --- ----- ----- ----- ----- -------- ---------
3.3 59 c as c c 0.0000 0.0000
3.3 59 c as c h 0.0000 0.0000
3.3 59 c as h h 0.0000 0.0000
3.3 59 h as h h 0.0000 0.0000
3.3 56 o az o o 0.0000 0.0000
3.2 50 n3b b3n n3b n3b 9.2708 0.0000
1.0 1 c n_2 c c_1 0.0000 0.0000
3.2 47 o1c- c3o- o1c- o1c- 64.3149 0.0000
3.2 50 b3n n3b b3n b3n 7.6718 0.0000
3.2 46 o1n- n_3- o1n- o1n- 60.0000 0.0000
#wilson_out_of_plane pcff+_auto 200
> E = K * (Chi - Chi0)^2
!Ver Ref I J K L KChi Chi0
!--- --- ----- ----- ----- ----- -------- ---------
! 1.0 1 nr c+ nr nr 54.4060 0.0000
3.1 34 * si_ * * 0.0000 0.0000
3.1 36 * nbo_ * * 7.1794 0.0000
#nonbond(9-6) pcff+ 200
> E = eps(ij) [2(r(ij)*/r(ij))**9 - 3(r(ij)*/r(ij))**6]
> where r(ij) = [(r(i)**6 + r(j)**6))/2]**(1/6)
>
> eps(ij) = 2 sqrt(eps(i) * eps(j)) *
> r(i)^3 * r(j)^3/[r(i)^6 + r(j)^6]
@type r-eps
@combination sixth-power
!Ver Ref I r eps
!--- --- ----- ------------- -----------
1.0 1 ar 3.8800 0.2000
3.3 59 as 4.2814 0.4135
3.3 1 az 1.6770 0.2254
3.2 47 ba+ 4.1510 0.3389
1.0 13 Br 5.4135 0.07993
3.2 50 b3n 3.5213 0.0990
1.0 14 br 4.0700 0.3590
3.2 53 brh 4.1793 0.4540
1.0 1 c 4.0140 0.0667
3.2 47 ca+ 3.6915 0.1500
3.3 47 ca+ 3.2990 0.3404
1.0 1 c0 3.8540 0.0150
2.0 19 c0 3.7500 0.0070
3.1 26 c0oe 3.6500 0.0100
3.2 48 c0x 3.7500 0.0400
1.0 1 c1 3.8540 0.0400
2.0 19 c1 3.7500 0.0350
1.0 6 c1o 4.0120 0.0530
3.1 26 c1oe 3.7700 0.0265
3.6 66 c1oz 3.7700 0.0265
1.0 12 c2 3.7584 0.0634
3.1 26 c2oe 3.6348 0.0674
3.3 61 c2op 3.6348 0.0674
3.3 56 c2oz 3.9150 0.0680
3.6 66 c2oz 3.9773 0.0454
1.0 6 c2= 3.9150 0.0680
3.1 25 c2= 3.3000 0.0600
1.0 12 c3 3.8840 0.0710
3.3 59 c3as 3.8114 0.0570
3.2 38 c3h 3.7563 0.0808
3.6 38 c3h1 3.7500 0.0576
3.1 26 c3oe 3.8727 0.0688
3.3 56 c3oz 3.7287 0.0853
3.6 66 c3oz 3.8224 0.0469
3.2 47 c3o- 3.7584 0.0634
3.2 51 c3si 3.8018 0.0665
3.2 38 c4h 3.7563 0.0808
3.2 38 c4h1 3.7500 0.0350
1.0 1 c4o 3.8700 0.0748
1.0 1 c4oe 3.8150 0.0680
3.3 56 c4oe 3.7287 0.0853
1.0 1 c41o 3.8700 0.1080
1.0 1 c43o 3.6700 0.0498
3.2 42 c5h 3.7492 0.0695
3.2 42 c5h1 3.7492 0.0405
1.1 12 cl 3.8800 0.3250
2.0 22 cl 3.8060 0.3490
1.0 13 Cl 5.1728 0.05899
2.0 16 cl4 4.5675 0.5018
3.2 52 clh 3.9250 0.3709
1.0 1 cp 3.9147 0.0668
1.0 14 cpc 3.9147 0.0568
1.0 13 Cs+ 4.1214 0.1475
1.0 7 ct 3.8436 0.1153
1.0 4 c= 3.9100 0.0810
1.0 4 c_0 3.9100 0.0695
1.1 11 c_0 3.7662 0.0727
1.0 1 c_1 3.9000 0.0640
1.0 1 c_2 3.9000 0.0640
3.2 48 ff 3.4210 0.0488
3.1 33 ffp 3.3643 0.0417
1.0 13 F 4.1812 0.05099
3.3 63 H+ 1.0980 0.0130
1.0 1 h 2.8780 0.0230
1.0 1 h* 1.0870 0.0080
3.1 35 hn2 1.4000 0.0120
3.2 39 hos 1.0870 0.0080
1.0 6 h1h 1.4210 0.0216
2.0 21 h1h 3.4624 0.00957
1.0 1 he 2.9000 0.0050
1.0 15 hw 1.0980 0.0130
3.5 62 hw 1.0980 0.0000
2.0 16 h_1p 1.1577 0.0090
1.0 13 I 5.8418 0.09764
3.2 53 ih 4.4633 0.5812
1.0 13 K+ 3.2920 0.4691
1.0 1 kr 4.3000 0.2800
1.1 7 kr 4.1530 0.2790
1.0 13 Li+ 1.6350 0.3727
3.3 47 mg+ 2.3959 0.2951
3.2 44 n2- 3.8900 0.1643
1.0 6 n1o 3.4600 0.1280
1.0 6 n2o 3.5290 0.3330
3.2 50 n3b 3.2696 0.1470
3.2 54 n4o 3.3932 0.2245
2.0 20 n_2 3.7900 0.1028
1.0 3 n_3 3.7200 0.1500
3.2 46 n_3- 3.9200 0.1800
3.1 35 n_30 3.6125 0.1624
3.1 35 n_31 3.9200 0.2000
3.1 35 n_32 3.9742 0.2314
2.0 16 n_4 4.2741 0.0406
3.2 37 n_4c 4.2741 0.0406
1.0 9 na 3.9370 0.0946
3.1 29 na0 3.5400 0.0290
3.1 29 na1 4.0222 0.1170
1.0 13 Na+ 2.4940 0.3828
3.1 36 nbo 3.7600 0.0480
1.0 1 ne 3.2000 0.0550
1.0 7 nn 3.8900 0.0920
3.2 44 np 3.5771 0.0460
1.0 10 nt 3.7300 0.2300
3.7 69 nt 3.7220 0.2691
1.0 6 nz 3.8008 0.0598
1.0 1 o 3.5800 0.0960
1.0 15 o* 3.8150 0.0700
3.5 62 o* 3.7824 0.1480
1.0 6 o1= 3.4300 0.1920
1.0 6 o1=* 3.3600 0.0670
3.1 25 o1=* 3.5258 0.1040
1.0 6 o1c 3.6020 0.0850
3.2 47 o1c- 3.6400 0.1960
3.2 54 o1n4 3.7847 0.1810
3.2 43 o3e 3.2242 0.2394
3.2 40 o= 3.5432 0.2029
3.1 36 o=n 3.3480 0.1575
1.0 6 o1n 3.3000 0.1560
3.2 46 o1n- 3.6400 0.1960
1.0 6 o1o 3.4758 0.0780
3.1 30 o1o 3.4486 0.0797
3.6 68 o1S- 3.6173 0.1436
3.1 28 o1s- 3.6400 0.1960
3.1 28 o2s- 3.4300 0.1580
1.0 1 o_1 3.4300 0.1920
2.0 16 o_1r 3.8635 0.0954
1.0 1 o_2 3.3000 0.0960
3.3 57 o_2 3.4500 0.0960
3.3 57 o_2c 3.6016 0.0900
3.3 61 o_2p 3.3500 0.1150
1.0 1 oc 3.3000 0.1200
3.2 49 oh- 4.2200 0.0340
2.0 17 oo 3.3000 0.0860
3.6 66 oo 3.1122 0.0911
3.2 39 osh 3.5800 0.0960
3.2 39 osi 3.3000 0.1200
3.3 55 oss 3.3000 0.0800
2.0 17 oz 3.3000 0.0860
3.3 61 p4o 4.0500 0.1900
3.2 44 p6- 4.2950 0.2150
3.1 31 ph3 4.2676 0.3104
1.0 13 Rb+ 3.5893 0.4782
1.0 5 s 3.8980 0.3470
1.0 6 s1= 4.0070 0.3130
1.0 6 s2= 4.0470 0.1250
3.6 68 s4o- 4.0800 0.2400
3.5 65 s2= 4.1044 0.1212
3.2 41 sc 3.9184 0.3654
3.1 28 se- 4.0800 0.2400
3.1 28 sf- 4.0800 0.2400
1.0 5 sh 3.9400 0.3480
3.2 41 sh 3.9696 0.4103
3.5 64 sh2 4.0384 0.3744
3.2 39 sio 4.2900 0.0758
2.0 18 sp 4.0700 0.3020
3.3 47 sr+ 3.6774 0.3363
3.3 55 sz 4.2900 0.1300
1.0 1 xe 4.2600 0.3900
3.3 60 xe 4.5171 0.3879
#bond-bond pcff+ 200
> E = K(b,b') * (R - R0) * (R' - R0')
!Ver Ref I J K K(b,b')
!--- --- ----- ----- ----- --------
1.0 6 o1= c2= o1= 275.4350
1.0 6 s1= c2= s1= 100.7369
3.2 47 o1c- c3o- o1c- 230.9147
2.0 16 o_1r cl4 o_1r 27.8482
1.0 6 o1= n2o o1= 20.0000
2.0 16 h_1p n_4 h_1p 18.1431
2.1 16 h_1p n_4 h_1p 8.2282
3.3 55 sz oss sz 0.0000
1.0 6 o1= s2= o1= 20.0000
3.3 55 oss sz oss 0.0000
3.6 68 o1S- s4o- o1S- 130.4500
#bond-bond_1_3 pcff+ 200
> E = K(b,b') * (R - R0) * (R' - R0')
!Ver Ref I J K L K(b,b')
!--- --- ----- ----- ----- ----- --------
! 1.0 1 h c cp cp -3.4826
#bond-angle pcff+ 200
> E = K * (R - R0) * (Theta - Theta0)
!Ver Ref I J K K(b,theta) K(b',theta)
!--- --- ----- ----- ----- ---------- -----------
2.0 16 o_1r cl4 o_1r -2.7917
1.0 6 o1= n2o o1= -50.0000
2.0 16 h_1p n_4 h_1p 14.7128
2.1 16 h_1p n_4 h_1p 13.6500
3.3 55 sz oss sz 0.0000
1.0 6 o1= s2= o1= 45.0585
3.3 55 oss sz oss 0.0000
#angle-angle pcff+ 200
> E = K * (Theta - Theta0) * (Theta' - Theta0')
!Ver Ref I J K L K(theta,theta')
!--- --- ----- ----- ----- ----- ---------------
! 3.0 10 oah az oah oah 11.3873
3.2 42 c_1 cp cp cp 0.0000
3.3 55 oss sz oss oss 0.0000
#end_bond-torsion_3 pcff+ 200
> E = (R - R0) * SUM { V(n) * cos[n*phi] }
! LEFT RIGHT
! ----------------------------- -----------------------------
!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
!--- --- ----- ----- ----- ----- ------- ------- ------- ------- ------- -------
! 1.0 1 c c c c -0.0732 0.0000 0.0000
#middle_bond-torsion_3 pcff+ 200
> E = (R - R0) *
> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
!Ver Ref I J K L F(1) F(2) F(3)
!--- --- ----- ----- ----- ----- ------- ------- -------
! 1.0 1 c c c c -17.7870 -7.1877 0.0000
#angle-torsion_3 pcff+ 200
> E = (Theta - Theta0) *
> { F(1) * cos(phi) + F(2) * cos(2 * phi) + F(3) * cos(3 * phi) }
! LEFT RIGHT
! ----------------------------- -----------------------------
!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
!--- --- ----- ----- ----- ----- ------- ------- ------- ------- ------- -------
! 1.0 1 c c c c 0.3886 -0.3139 0.1389
#angle-angle-torsion_1 pcff+ 200
> E = K * (Theta - Theta0) * (Theta' - Theta0') * (Phi - Phi1(0))
!Ver Ref I J K L K(Ang,Ang,Tor)
!--- --- ----- ----- ----- ----- --------------
! 3.0 10 oah az oah hoa 5.5622
3.3 55 sz oss sz oss 0.0000
#torsion-torsion_1 pcff+ 200
> E = F * cos(phi) * cos(phi') }
!Ver Ref I J K L M K(Phi,Phi')
!--- --- ----- ----- ----- ----- ----- -----------
#charge pcff+
! Formal charge on ions
!Ver Ref I q
!--- --- ---- -----------
3.2 47 ba+ 2.0001
3.2 45 Br -1.0
3.2 47 ca+ 2.0001
3.2 45 Cl -1.0
3.2 45 Cs+ 1.0
3.2 45 F -1.0
3.3 63 H+ 1.0
3.2 45 I -1.0
3.2 45 K+ 1.0
3.2 45 Li+ 1.0
3.2 47 mg+ 2.0001
3.2 45 Na+ 1.0
3.2 45 Rb+ 1.0
3.2 47 sr+ 2.0001
#templates pcff+ 200
! extended pcff templates
type: ?
! anything
template: (>*)
end_type
type: lp
!lone pair
template: (>L (-*))
end_type
type: ba+
! barium ion
template: [>Ba]
end_type
type:b3n
! sp2 boron in hexagonal boron nitride
template: [>B(~N)(~N)(~N)]
end_type
type:c
! generic SP3 carbon
template: (>C)
atom_test:1
hybridization:SP3
end_test
end_type
type: c1o
! Carbon in CO
template: [>C[~O]]
end_type
type:c2=
! Carbon in CO2
template: [>C[~O][~O]]
end_type
type:c2=
! Carbon in CS2
template: [>C[~S][~S]]
end_type
type: c3
! sp3 carbon with 3 h's 1 heavy
template: (>C(-H)(-H)(-H)(-*))
atom_test:5
disallowed_elements:H
end_test
end_type
type: c3si
! sp3 carbon with 3 hydrogens and Si
template: (>C(-H)(-H)(-H)(-Si))
end_type
type: c2
! sp3 carbon with 2 H's, 2 Heavy's
template:(>C(-H)(-H)(-*)(-*))
atom_test:4
disallowed_elements:H
end_test
atom_test:5
disallowed_elements:H
end_test
end_type
type: co
! sp3 carbon in acetals
template:(>C(-O)(-O)(-*)(-*))
end_type
type: coh
! sp3 carbon in acetals with hydrogen
template:(>C(-O)(-O)(-H)(-*))
end_type
type: c0
! sp3 carbon with 0 H 4 heavies
template: (>C(-*)(-*)(-*)(-*))
atom_test:2
disallowed_elements:H
end_test
atom_test:3
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
atom_test:5
disallowed_elements:H
end_test
end_type
type: c0x
! sp3 carbon with 0 H 4 fluorines
template: (>C(-F)(-F)(-F)(-F))
end_type
type: c0x
! sp3 carbon with 1 C 3 fluorines
template: (>C(-F)(-F)(-F))
end_type
type: c0x
! sp3 carbon with 2 C 2 fluorines
template: (>C(-F)(-F))
end_type
type: c0x
! sp3 carbon with 3 C 1 fluorines
template: (>C(-F))
end_type
type: c1
! sp3 carbon with 1 H 3 heavies
template: (>C(-H)(-*)(-*)(-*))
atom_test:3
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
atom_test:5
disallowed_elements:H
end_test
end_type
type: c3m
! sp3 carbon in 3-membered ring
template: (>C)
atom_test:1
hybridization:SP3
ring:PLANAR(3)
aromaticity:NON_AROMATIC
end_test
end_type
type: c4m
! sp3 carbon in 4-membered ring
template: (>C)
atom_test:1
hybridization:SP3
ring:NON_PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type: c4m
! sp3 carbon in 4-membered ring
template: (>C)
atom_test:1
hybridization:SP3
ring:PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type: c41o
! Carbon, sp3, in methanol (and dimethyl ether?)
template: [>C(-O(-*))(-H)(-H)(-H)]
atom_test:1
hybridization:SP3
end_test
atom_test:3
allowed_elements:C,H
end_type
type: c43o
! Carbon, sp3, in secondary alcohols
template: [>C(-O(-H))(-H)(-C)(-C)]
atom_test:1
hybridization:SP3
end_test
end_type
type: c4o
! alpha carbon (e.g. alpha to oxygen in alcohols)
template: (>C(-O)(-*)(-*)(-*))
atom_test:1
hybridization:SP3
end_test
end_type
type: c0oe
! alpha carbon in ether containing tertiary alkyl group, e.g. -C-O-C-R3
template: (>C(-C)(-C)(-C)(-O(-C)))
atom_test:1
hybridization:SP3
end_test
end_type
type: c1oe
! alpha carbon in ether containing secondary alkyl group, e.g. -C-O-CH-R2
template: (>C(-C)(-C)(-H)(-O(-C)))
atom_test:1
hybridization:SP3
end_test
end_type
type: c1oz
! alpha carbon in carbonate containing secondary alkyl group, e.g. -C-O-CH-R2
template: (>C(-O(-C(=O)(-O(-C))))(-C))
atom_test:1
hybridization:SP3
end_test
end_type
type: c2oe
! alpha carbon in ether containing primary alkyl group, e.g. -C-O-CH2-R
template: (>C(-C)(-H)(-H)(-O(-C)))
atom_test:1
hybridization:SP3
end_test
end_type
type: c2op
! alpha carbon in phosphate ester containing primary alkyl group, e.g. -C-O-P-O
template: (>C(-O(-P(~O)))(-H)(-H))
atom_test:1
hybridization:SP3
end_test
end_type
type: c2oz
! alpha carbon in carbonates -O(O)C-O-CH2-R
template: (>C(-O(-C(-O)(=O)))(-*))
atom_test:6
allowed_elements: C,N
end_test
end_type
type: c3as
! sp3 carbon in methyl arsines
template: (>C(-H)(-H)(-H)(-As))
end_type
type: c3oe
! alpha carbon in methyl containing ethers -C-O-CH3
template: (>C(-H)(-H)(-H)(-O(-C)))
atom_test:1
hybridization:SP3
end_test
end_type
type: c3oz
! alpha carbon in methyl-containing carbonates -O(O)C-O-CH3
template: (>C(-O(-C(-O)(=O))))
end_type
type: c4oe
! alpha carbon (e.g. alpha to oxygen in general ethers)
template: (>C(-O(-C))(-*)(-*)(-*))
atom_test:1
hybridization:SP3
end_test
end_type
type: c3h
! sp3 carbon in 3-membered ring with hydrogens
template: (>C(-H)(-H))
atom_test:1
hybridization:SP3
ring:PLANAR(3)
aromaticity:NON_AROMATIC
end_test
end_type
type: c3h1
! sp3 carbon in 3-membered ring with one hydrogen
template: (>C(-H)(-*)(-*)(-*))
atom_test:1
hybridization:SP3
ring:PLANAR(3)
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
atom_test:5
disallowed_elements:H
end_test
end_type
type: c3o-
! carbon in carbonate anion
template: [>C[~O][~O][~O]]
end_type
type: c4h
! sp3 carbon in 4-membered ring with hydrogens
template: (>C(-H)(-H))
atom_test:1
hybridization:SP3
ring:NON_PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type: c4h
! sp3 carbon in 4-membered ring
template: (>C(-H))
atom_test:1
hybridization:SP3
ring:PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type: c4h1
! sp3 carbon in 4-membered ring with one hydrogen
template: (>C(-H)(-*)(-*)(-*))
atom_test:1
hybridization:SP3
ring:NON_PLANAR(4)
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
atom_test:5
disallowed_elements:H
end_test
end_type
type: c4h1
! sp3 carbon in 4-membered ring
template: (>C(-H)(-*)(-*)(-*))
atom_test:1
hybridization:SP3
ring:PLANAR(4)
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
atom_test:5
disallowed_elements:H
end_test
end_type
type: c5h
! sp3 carbon in 5-membered ring
template: (>C(-H))
atom_test:1
hybridization:SP3
ring:NON_PLANAR(5)
aromaticity:NON_AROMATIC
end_test
end_type
type: c5h1
! sp3 carbon in 5-membered ring with one hydrogen
template: (>C(-H)(-*)(-*)(-*))
atom_test:1
hybridization:SP3
ring:NON_PLANAR(5)
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
atom_test:5
disallowed_elements:H
end_test
end_type
type: c5h1
! sp3 carbon in 5-membered ring with one hydrogen
template: (>C(-H)(-*)(-*)(-*))
atom_test:1
hybridization:SP3
ring:PLANAR(5)
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
atom_test:5
disallowed_elements:H
end_test
end_type
type: c_a
!general amino acid alpha carbon (sp3)
template: (>C(-N(-*))(-C[~O])(~*)(~*))
end_type
type: cg
! sp3 alpha carbon in glycine
template: (>C(-H)(-H)(-C[~O])(-N(-H)))
end_type
type: c=2
! non aromatic doubly bonded carbon
template: (>C(=*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=
! non aromatic end doubly bonded carbon
template: (>C(=*)(-*)(-N(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: c=
! non aromatic end doubly bonded carbon
template: (>C(=*)(-N(-*)(-*))(-N(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
end_type
type: c=
! non aromatic end doubly bonded carbon
template: (>C(=*)(-N(-*)(-*))(-C(-*)(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
end_type
type: c=
! non aromatic end doubly bonded carbon
template: (>C(=*)(-*)(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
disallowed_elements:N,C
end_test
atom_test:4
disallowed_elements:N,C
end_test
end_type
type: c=
! non aromatic end doubly bonded carbon
template: (>C(=*)(-*)(-C))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
disallowed_elements:N,C
end_test
atom_test:4
hybridization:SP3
end_test
end_type
type: c=
! non aromatic end doubly bonded carbon
template: (>C(=*)(-C)(-C))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
hybridization:SP3
end_test
atom_test:4
hybridization:SP3
end_test
end_type
type: c=1
! non aromatic, next to end doubly bonded carbon
template: (>C(=C(-*)(-N(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: c=1
! non aromatic, next to end doubly bonded carbon
template:(>C(=C(-N(-*)(-*))(-N(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=1
! non aromatic, next to end doubly bonded carbon
template:(>C(=C(-N(-*)(-*))(-C(-*)(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=1
! non aromatic, next to end doubly bonded carbon
template:(>C(=C(-*)(-*))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
atom_test:4
disallowed_elements:N,C
end_test
end_type
type: c=1
! non aromatic, next to end doubly bonded carbon
template:(>C(=C(-C)(-*))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
hybridization:SP3
end_test
atom_test:4
disallowed_elements:N,C
end_test
end_type
type: c=1
! non aromatic, next to end doubly bonded carbon
template:(>C(=C(-C)(-C))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
hybridization:SP3
end_test
atom_test:4
hybridization:SP3
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C[=N(-N(-*)(-*))](-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C[=N(-C(-*)(-*)(-*))](-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C[=N(-*)](-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C(=N(-N(-*)(-*))(-N(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C(=N(-C(-*)(-*)(-*))(-C(-*)(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C(=N(-C(-*)(-*)(-*))(-N(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C(=N(-*)(-*))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
atom_test:4
disallowed_elements:N,C
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C(=N(-*)(-N(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: c=1
! non aromatic carbon doubly bonded to an end nitrogen
template: (>C(=N(-*)(-C(-*)(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: cp
! SP2 aromatic carbon with partial double bond
template:(>C)
atom_test:1
hybridization: SP2
aromaticity:AROMATIC
end_test
end_type
type: cp
! SP2 aromatic carbon with partial double bond
! to accomodate fused aromatic ring systems)
template: [>C(:*)(:*)(:*)]
end_type
type: cp
! This is used for aromatic carbons that fail the aromaticity test because
! the current ring checker is to lame to figure on a ring with more than
! seven or eight sides. The NON_AROMATIC test is to eliminate the conflict
! with the above 'cp' definition. This can be removed when the ring checker
! is made more robust.
template: [>C(-*)(:*)(:*)]
atom_test:1
hybridization:SP2
aromaticity:NON_AROMATIC
end_test
end_type
type: cpc
! alpha/ipso carbon in aromatic ethers -C-O-C-
template: (>C(:C)(:C)(-O(-C(:C)(:C))))
end_type
type: cpc
! alpha/ipso carbon in aromatic ethers -C-O-C-
template: (>C(=C)(-C)(-O(-C(-C)(=C))))
end_type
type: cpc
! alpha/ipso carbon in aromatic ketones -C-C(=O)-C-
template: (>C(:C)(:C)(-C(=O)(-C(:C)(:C))))
end_type
type: cpc
! alpha/ipso carbon in aromatic ketones -C-C(=O)-C-
template: (>C(=C)(-C)(-C(=O)(-C(-C)(=C))))
end_type
type: c5
! Sp2 aromatic carbon in 5-membered ring
template: (>C(:C)(:C(:*)(:C))(:*))
atom_test:1
hybridization:SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
end_type
type: ci
! sp2 aromatic carbon in charged imidazole ring (His+)
template: (>C(:N(-H)(:C))(:N(-H)(:C)))
atom_test:1
hybridization:SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
atom_test:2
hybridization:SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
atom_test:4
hybridization: SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
atom_test:5
hybridization:SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
atom_test:6
hybridization: SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
atom_test:7
hybridization: SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
end_type
type: ci
! Carbon in charged imidazole ring
template:(>C(=N(-C(=C(-N)))(-H)))
atom_test:1
ring:PLANAR(5)
end_test
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:5
ring:PLANAR(5)
end_test
end_type
type: ci
! Carbon in charged imidazole ring
template:(>C(-N(-C(=N(-H)(-C)))))
atom_test:1
ring:PLANAR(5)
end_test
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:6
ring:PLANAR(5)
end_test
end_type
type: ci
! Carbon in charged imidazole ring
template:(>C(=C(-N(-C(=N(-C)(-H))))))
atom_test:1
ring:PLANAR(5)
end_test
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:5
ring:PLANAR(5)
end_test
atom_test:6
ring:PLANAR(5)
end_test
end_type
type: cs
! SP2 aromatic carbon in 5 membered ring next to S
template:(>C(~S))
atom_test:1
hybridization:SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
atom_test:2
hybridization:SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
end_type
type: cr
! c in neutral arginine
template: (>C (=N(-*)) (-N(-H)(-H)) (-N(-H)(-H)) )
end_type
type: c+
! c in guanidinium group
template: (>C (=N(-*)(-*)) (-N(-H)(-H)) (-N(-H)(-H)) )
end_type
type: c+
! c in guanidinium group
template: (>C (:N(-*)(-*)) (:N(-H)(-H)) (:N(-H)(-H)) )
end_type
type: c-
! c in charged carboxylate
template: [>C[:O][:O](-*)]
end_type
type: c-
! c in charged carboxylate
! How do we indicate that the second O has nothing bonded to it ?
! what makes it not match COOH ?
template: [>C[=O][-O](-*)]
end_type
type: ct
! sp carbon involved in a triple bond
template: (>C(#*))
end_type
type: na
! sp3 nitrogen in amines
template: (>N (-*)(-*)(-*))
atom_test:1
hybridization:SP3
end_test
end_type
type: na0
! sp3 nitrogen in tertiary aliphatic amines
template: (>N (-*)(-*)(-*))
atom_test:1
hybridization:SP3
end_test
atom_test:2
disallowed_elements:H
end_test
atom_test:3
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
end_type
type: na1
! sp3 nitrogen in secondary aliphatic amines
template: (>N (-H)(-*)(-*))
atom_test:1
hybridization:SP3
end_test
atom_test:3
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
end_type
type: na2
! sp3 nitrogen in primary aliphatic amines (same as na)
template: (>N (-H)(-H)(-*))
atom_test:1
hybridization:SP3
end_test
atom_test:4
disallowed_elements:H
end_test
end_type
type: n+
! sp3 nitrogen in protonated amines
template: (>N(-H)(-*)(-*)(-*))
atom_test:1
hybridization:SP3
end_test
end_type
type: n4
! sp3 nitrogen with 4 substituents
template: (>N(-*)(-*)(-*)(-*))
atom_test:1
hybridization:SP3
end_test
atom_test:2
disallowed_elements:H
end_test
atom_test:3
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
atom_test:5
disallowed_elements:H
end_test
end_type
type: nb
! sp2 nitrogen in aromatic amines
template: (>N(~C)(-*)(-*))
atom_test: 1
Aromaticity:NON_AROMATIC
end_test
atom_test: 2
hybridization: SP2
Aromaticity: AROMATIC
end_test
end_type
type: nb
! sp2 nitrogen in aromatic amines
template: (>N(~C(:*)(:*))(-*)(-*))
atom_test: 1
hybridization: SP2
Aromaticity:NON_AROMATIC
end_test
atom_test:2
hybridization: SP2
Aromaticity:NON_AROMATIC
end_test
end_type
type: nbo
! sp2 nitrogen in aromatic nitro compounds
template: (>N(-C)(=O)(=O))
atom_test:2
aromaticity:AROMATIC
end_test
end_type
type: n
! generic sp2 nitrogen (in amids))
template: (>N(-*))
atom_test: 1
hybridization: SP2
aromaticity: NON_AROMATIC
end_test
end_type
type: n3b
! sp2 nitrogen in hexagonal boron nitride
template: [>N(~B)(~B)(~B)]
end_type
type: n3m
! sp3 nitrogen in 3- membered ring
template: (>N(-*)(-*)(-*))
atom_test: 1
hybridization: SP3
aromaticity: NON_AROMATIC
ring:PLANAR(3)
end_test
end_type
type: n4m
! sp3 nitrogen in 4- membered ring
template: (>N(-*)(-*)(-*))
atom_test: 1
hybridization: SP3
aromaticity: NON_AROMATIC
ring:PLANAR(4)
end_test
end_type
type: n4m
! sp3 nitrogen in 4- membered ring
template: (>N(-*)(-*)(-*))
atom_test: 1
hybridization: SP3
aromaticity: NON_AROMATIC
ring:NON_PLANAR(4)
end_test
end_type
type: n3n
! sp2 nitrogen in 3- membered ring
template: (>N(~*)(-*)(-*))
atom_test: 1
hybridization: SP2
aromaticity: NON_AROMATIC
ring:PLANAR(3)
end_test
end_type
type: n4n
! sp2 nitrogen in 3- membered ring
template: (>N(~*)(-*)(-*))
atom_test: 1
hybridization: SP2
aromaticity: NON_AROMATIC
ring:PLANAR(4)
end_test
end_type
type: n4n
! sp2 itrogen in 4- membered ring
template: (>N(~*)(-*)(-*))
atom_test: 1
hybridization: SP2
aromaticity: NON_AROMATIC
ring:NON_PLANAR(4)
end_test
end_type
type: n4o
! nitrogen in amine oxide
template: (>N(~O)(-C)(-C)(-C))
end_type
type: np
! sp2 nitrogen in 5- or 6- membered ring
! not bonded to hydrogen
template: [>N(~*)(~*)]
atom_test:1
hybridization:SP2
aromaticity:AROMATIC
end_test
atom_test:2
disallowed_elements:P H
end_test
atom_test:3
disallowed_elements:P H
end_test
end_type
type: np
! sp2 nitrogen in 5- or 6- membered ring
! not bonded to hydrogen
template: [>N(:*)(:*)]
atom_test:1
hybridization: SP2
aromaticity:NON_AROMATIC
end_test
atom_test:2
hybridization: SP2
aromaticity:NON_AROMATIC
disallowed_elements:P H
end_test
atom_test:3
hybridization: SP2
aromaticity:NON_AROMATIC
disallowed_elements:P H
end_test
end_type
type: npc
! sp2 nitrogen in 5- or 6- membered ring
! bonded to a heavy atom
template: [>N(~*)(~*)(~*)]
atom_test:1
hybridization:SP2
aromaticity:AROMATIC
end_test
atom_test:2
disallowed_elements:H
end_test
atom_test:3
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
end_type
type: npc
! sp2 nitrogen in 5- or 6- membered ring
! bonded to a heavy atom
template: [>N(:*)(:*)(~*)]
atom_test:1
hybridization: SP2
aromaticity:NON_AROMATIC
end_test
atom_test:2
hybridization: SP2
aromaticity:NON_AROMATIC
disallowed_elements:H
end_test
atom_test:3
hybridization: SP2
aromaticity:NON_AROMATIC
disallowed_elements:H
end_test
atom_test:4
disallowed_elements:H
end_test
end_type
type: nh
! sp2 nitrogen in 5-or 6- membered ring
! with hydrogen attached
template: (>N(-H))
atom_test: 1
hybridization: SP2
aromaticity: AROMATIC
end_test
end_type
type: nh+
! protonated nitrogen in 6- membered ring
! with hydrogen attached
template: (>N(-H))
atom_test: 1
hybridization: SP2
aromaticity: AROMATIC
ring:PLANAR(6)
end_test
end_type
type: nho
! sp2 nitrogen in 6- membered ring
! next to a carbonyl group and with a hydrogen
! attached
template: (>N(~C[=O])(-H))
atom_test: 1
hybridization: SP2
aromaticity: AROMATIC
ring:PLANAR(6)
end_test
end_type
type: nho
! sp2 nitrogen in 6- membered ring
! next to a carbonyl group and with a hydrogen
! attached
template: (>N(~C[:O])(-H))
atom_test: 1
hybridization: SP2
aromaticity: AROMATIC
ring:PLANAR(6)
end_test
end_type
type: n2
!sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
template: (>N(-H)(-H)(-C(=N(-*))(-N(-H)(-H))))
end_type
type: n=2
! sp2 nitrogen in neutral arginine (double bond)
template: (>N(=*))
atom_test: 1
hybridization:SP2
aromaticity:NON_AROMATIC
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: [>N(=*)(-N(-*)(-*))]
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: [>N(=*)(-C(-*)(-*)(-*))]
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: [>N(=*)(-*)]
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: (>N(=*)(-N(-*)(-*))(-N(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: (>N(=*)(-C(-*)(-*)(-*))(-C(-*)(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: (>N(=*)(-C(-*)(-*)(-*))(-N(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: (>N(=*)(-*)(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
disallowed_elements:N,C
end_test
atom_test:4
disallowed_elements:N,C
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: (>N(=*)(-*)(-N(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: n=
! non aromatic end double bonded nitrogen
template: (>N(=*)(-*)(-C(-*)(-*)(-*)))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:2
disallowed_elements:O,S
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: n=
! phosphazene nitrogen
template: [>N(:P)(:P)]
end_type
type: n2o
! Nitrogen in NO2
template: [>N[~O][~O]]
end_type
type: n=1
! non aromatic, next to end doubly bonded carbon
template: (>N(=C(-*)(-N(-*)(-*))))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: n=1
! non aromatic, next to end doubly bonded carbon
template:(>N(=C(-N(-*)(-*))(-N(-*)(-*))))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: n=1
! non aromatic, next to end doubly bonded carbon
template:(>N(=C(-N(-*)(-*))(-C(-*)(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: n=1
! non aromatic, next to end doubly bonded carbon
template:(>N(=C(-*)(-*))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
atom_test:4
disallowed_elements:N,C
end_test
end_type
type: n=1
! non aromatic, next to end doubly bonded carbon
template:(>N(=C(-C)(-*))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
hybridization:SP3
end_test
atom_test:4
disallowed_elements:N,C
end_test
end_type
type: n=1
! non aromatic, next to end doubly bonded carbon
template:(>N(=C(-C)(-C))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
hybridization:SP3
end_test
atom_test:4
hybridization:SP3
end_test
end_type
type: n=1
! non aromatic nitrogen doubly bonded to an end nitrogen
template: (>N(=N(-N(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: n=1
! non aromatic nitrogen doubly bonded to an end nitrogen
template: (>N(=N(-C(-*)(-*)(-*)))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: n=1
! non aromatic nitrogen doubly bonded to an end nitrogen
template: (>N(=N(-*))(-*))
atom_test:1
aromaticity:NON_AROMATIC
end_test
atom_test:3
disallowed_elements:N,C
end_test
end_type
type: n1
!sp2 nitrogen in charged arginine
template: (>N(-*)(-*)(=C(-N(-H)(-H))(-N(-H)(-H))))
atom_test:1
hybridization:SP2
aromaticity:NON_AROMATIC
end_test
end_type
type: ni
! Nitrogen in charged imidazole ring
template:(>N(-H)(:C)(:C(:N(-H))))
atom_test:1
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:5
ring:PLANAR(5)
end_test
end_type
type: ni
! Nitrogen in charged imidazole ring
template:[>N(=C(-N(-C(=C))))(-H)(-C)]
atom_test:1
ring:PLANAR(5)
end_test
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:5
ring:PLANAR(5)
end_test
atom_test:7
ring:PLANAR(5)
end_test
end_type
type: ni
! Nitrogen in charged imidazole ring
template:(>N(-C(=C(-N(=C)(-H))))(-C)(-*))
atom_test:1
ring:PLANAR(5)
end_test
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:5
ring:PLANAR(5)
end_test
atom_test:7
ring:PLANAR(5)
end_test
end_type
type: nt
! sp nitrogen involved in a triple bond
template:(>N(#*))
end_type
type: n1o
! Nitrogen in NO
template: [>N[~O]]
end_type
type: nz
! sp nitrogen in N2
template:[>N[~N]]
end_type
type: o
! generic SP3 oxygen in alcohol, ether,or acid group
template (>O)
atom_test:1
end_test
end_type
type oh
! oxygen bonded to hydrogen
template: (>O(-H)(-*))
end_type
type: oc
! SP3 oxygen in ether or acetals
template (>O(-C)(-C))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: oe
! SP3 oxygen in ester
template (>O(-C(=O))(-C))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: oe
! SP3 oxygen in ester
template (>O(:C[:O])(-C))
atom_test:1
aromaticity:NON_AROMATIC
end_test
end_type
type: oh-
! oxygen in hydroxide ion OH-
template: [>O[-H]]
end_type
type: o3e
! SP3 oxygen in three membered ring
template (>O(-C)(-C))
atom_test:1
ring:PLANAR(3)
aromaticity:NON_AROMATIC
end_test
end_type
type: o4e
! SP3 oxygen in non-planar four membered ring
template (>O(-C)(-C))
atom_test:1
ring:NON_PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type: o4e
! SP3 oxygen in planar four memberedd ring
template (>O(-C)(-C))
atom_test:1
ring:PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type: o=
! oxygen double bonded to O, N,C,S,P
template: (>O(=*))
atom_test:2
allowed_elements: O,N,C,S,P
end_test
end_type
type: o=n
! oxygen in aromatic nitro group
template: (>O(=N(-C)(=O)))
atom_test:3
aromaticity:AROMATIC
end_test
end_type
type: o-
! partial double oxygen bonded to something then bonded to
! another partial double oxygen
template: [>O(:*[:O])]
atom_test:2
allowed_elements: C,P
end_test
end_type
type: o-
! double bonded oxygen in charged carboxylate COO-
! or charged phosphate POO-
template: [>O(=*[-O])]
atom_test:2
allowed_elements: C,P
end_test
end_type
type: o-
! single bonded oxygen in charged carboxylate COO-
! or charged phosphate POO-
template: [>O[-*[=O]]]
atom_test:2
allowed_elements: C,P
end_test
end_type
type: o1c
! Oxygen in CO
template: [>O[~C]]
end_type
type: o1c-
! Oxygen in carbonate anion
template: [>O[~C[~O][~O]]]
end_type
type: o1n
! Oxygen in NO
template: [>O[~N]]
end_type
type: o1n4
! Oxygen in amine oxides
template: (>O(~N(-C)(-C)(-C)))
end_type
type: o1n-
! Oxygen in nitrate ion
template: [>O[~N[~O][~O]]]
end_type
type: o1o
! Oxygen in O2
template: [>O[~O]]
end_type
type: op
! SP2 aromatic in 5 membered ring
template:(>O)
atom_test:1
hybridization: SP2
aromaticity:AROMATIC
ring:PLANAR(5)
end_test
end_type
type: op
! SP2 aromatic in 5 membered ring
template:(>O(:*)(:*))
atom_test:1
hybridization:SP2
aromaticity:NON_AROMATIC
ring:PLANAR(5)
end_test
end_type
type: o1=
! Oxygen in NO2, SO2
template: [>O[~*[~O]]]
atom_test:2
allowed_elements:N,S
end_test
end_type
type: o1=*
! Oxygen in CO2
template: [>O[~C[~O]]]
end_type
type: o1s-
! oxygen in sulfate or sulfonate anion
template: (>O(:S(-*)(:O)(:O)))
end_type
type: o2s-
! bridging 'ether' oxygen in sulfate anion
template: (>O(-C)(-S(:O)(:O)(:O)))
end_type
type: o*
!oxygen in water
template (>O(-H)(-H))
end_type
type: h
! generic hydrogen
template: (>H (-*) )
atom_test:2
allowed_elements:C,Si,As
end_test
end_type
type: hc
! hydrogen bonded to carbon
template: (>H (-C) )
end_type
type: hs
! hydrogen bonded to sulfur
template: (>H (-S) )
end_type
type: hsi
! hydrogen bonded to silicon
template: (>H (-Si) )
end_type
type: hp
! hydrogen bonded to phosphorus
template: (>H (-P) )
end_type
type: h1h
! Hydrogen in H2
template: [>H[-H]]
end_type
type: h*
! hydrogen bonded to fluorine, nitrogen, Oxygen
template: (>H(-*))
atom_test:2
allowed_elements:O,N,F
end_test
end_type
type: ho
! hydrogen bonded to oxygen
template: (>H(-O))
end_type
type: hi
! Hydrogen in charged imidazole ring
template:(>H(-N(:C)(:C(:N(-*)))))
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:5
ring:PLANAR(5)
end_test
end_type
type: hi
! Hydrogen in charged imidazole ring
template:(>H(-N(=C(-N(-H)(-C(=C))))(-C)))
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:6
ring:PLANAR(5)
end_test
atom_test:7
ring:PLANAR(5)
end_test
atom_test:8
ring:PLANAR(5)
end_test
end_type
type: hi
! Hydrogen in charged imidazole ring
template:(>H(-N(-C(=C(-N(=C)(-H))))(-C)))
atom_test:2
ring:PLANAR(5)
end_test
atom_test:3
ring:PLANAR(5)
end_test
atom_test:4
ring:PLANAR(5)
end_test
atom_test:5
ring:PLANAR(5)
end_test
atom_test:6
ring:PLANAR(5)
end_test
atom_test:8
ring:PLANAR(5)
end_test
end_type
type: hw
! hydrogen in water
template: (>H(-O(-H)))
end_type
type: hn
! hydrogen bonded to nitrogen
template: (>H (-N) )
end_type
type: h+
! charged hydrogen in cations
template: (>H (-N(-*)(-*)(-*)) )
end_type
type: H+
! proton
template: [>H]
end_type
type: dw
! deuterium in heivy water
template: (>D(-O(-D)))
end_type
type: s
! sp3 sulfur
template: (>S)
end_type
type: sc
! sp3 sulfur in methionines (C-S-C) group
template: (>S(-C)(-C))
end_type
type: s1=
! Sulfur in CS2
template: [>S[~C[~S]]]
end_type
type: s3e
! sulfur in three membered ring
template (>S(-C)(-C))
atom_test:1
ring:PLANAR(3)
aromaticity:NON_AROMATIC
end_test
end_type
type: s4e
! sulfur in four membered ring
template (>S(-C)(-C))
atom_test:1
ring:PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type: s4e
! sulfur in three membered ring
template (>S(-C)(-C))
atom_test:1
ring:NON_PLANAR(4)
aromaticity:NON_AROMATIC
end_test
end_type
type: s1
! sp3 sulfur involved in (S-S) group of disulfides
template: (>S(-S))
end_type
type: sh
! sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine)
template: (>S(-H)(-*))
atom_test:3
disallowed_elements:S
end_test
end_type
type: sh2
! sulfur in hydrogen sulfide h2s
template: (>S(-H)(-H))
end_type
type: sp
! sulfur in an aromatic ring (e.g. thiophene)
template: (>S)
atom_test:1
aromaticity: AROMATIC
hybridization:SP2
ring: PLANAR(5)
end_test
end_type
type: sp
! sulfur in an aromatic ring (e.g. thiophene)
template: (>S(:*)(:*))
atom_test:1
hybridization:SP2
aromaticity:NON_AROMATIC
ring: PLANAR(5)
end_test
end_type
type: s'
! S in thioketone group
template: (>S(=*))
atom_test:2
allowed_elements: C,P,N,O
end_test
end_type
type: s2=
! Sulfur in SO2
template: [>S[~O][~O]]
end_type
type: se-
! Sulfur in sulfate anion
template: (>S(:O)(-O(-C))(:O)(:O))
end_type
type: sf
! S in sulfonate group
template: (>S(=O)(=O)(-O)(-*))
atom_test:1
hybridization:SP3
aromaticity:NON_AROMATIC
end_test
atom_test:4
disallowed_elements:S
end_test
atom_test:5
disallowed_elements:S
end_test
end_type
type: sf-
! Sulfur in sulfonate anion
template: (>S(-*)(:O)(:O)(:O))
atom_test:2
disallowed_elements: O
end_test
end_type
type: s-
! partial double sulfur bonded to something then bonded to
! another partial double oxygen or sulfur
template: [>S(:*[:*])]
atom_test:2
allowed_elements: C,P
end_test
atom_test:3
allowed_elements: O,S
end_test
end_type
type: s-
! double bonded sulfur in charged phosphate PSS- or PSO-
template: [>S(=*[-*])]
atom_test:2
allowed_elements: C,P
end_test
atom_test:3
allowed_elements: O,S
end_test
end_type
type: s-
! single bonded sulfur in charged phosfur PSS- or PSO-
template: [>S[-*[=*]]]
atom_test:2
allowed_elements: C,P
end_test
atom_test:3
allowed_elements: O,S
end_test
end_type
type: ca+
! calcium ion
template: [>Ca]
end_type
type: br
!bromine atom
template: (>Br (-*))
end_type
type: Br
!bromine ion
template: [>Br]
end_type
type: cl
!chlorine atom
template: (>Cl (-*))
end_type
type: Cl
!chlorine ion
template: [>Cl]
end_type
type: Cs+
!cesium ion
template: [>Cs]
end_type
type: f
!fluorine atom
template: (>F (-*))
end_type
type: ff
!fluorine atom in perfluorinated aliphatics
template: (>F(-C(-*)(-*)(-*)))
atom_test:3
disallowed_elements: H
end_test
atom_test:4
disallowed_elements: H
end_test
atom_test:5
disallowed_elements: H
end_test
end_type
type: ffp
!fluorine atom in perfluorinated aromatics
template: (>F(-C(:C(-F))(:C(-F))))
end_type
type: F
!fluorine ion
template: [>F]
end_type
type: i
!iodine atom
template: (>I (-*))
end_type
type: I
!iodine ion
template: [>I]
end_type
type: K+
!potassium ion
template: [>K]
atom_test:1
formal_charge:1
end_test
end_type
type: Li+
!lithium ion
template: [>Li]
atom_test:1
formal_charge:1
end_test
end_type
type: mg+
! magnesium ion
template: [>Mg]
end_type
type: Na+
!sodium ion
template: [>Na]
atom_test:1
formal_charge:1
end_test
end_type
type: p
! General phosphorous atom
template: (>P)
end_type
type: p=
! phopsphorous with double bond
template: [>P (=*) (-*) (-*) (-*)]
atom_test: 2
allowed_elements: O,S,N
end_test
end_type
type: p=
! phopsphorous with double bond
template: [>P (:N) (:N) (-*) (-*)]
end_type
type: ph3
! phosphorous in phosphine
template: [>P[-H][-H][-H]]
end_type
type: p4o
! phosphorous in trialkyl phosphate
template: [>P(=O)(-O)(-O)(-O)]
end_type
type: p6-
! phosphorous in phosphate
template: [>P[-*][-*][-*][-*][-*][-*]]
end_type
type: Rb+
!rubidium ion
template: [>Rb]
end_type
type: si
!silicon atom
template: (>Si)
end_type
type: sr+
! strontium ion
template: [>Sr]
end_type
type: ge4
!4-coordinate Ge
template: (>Ge(-*)(-*)(-*)(-*))
end_type
!
! THE FOLLOWING DEFINITIONS ARE TAKEN FROM PFF
!
type: o_1
! oxygen in phosphoric acid esters
template: (>O (=P(-O)(-O)(-O)) )
end_type
type: o_1
! carbonyl oxygen
template: (>O (=C(~*)(~*)) )
atom_test: 2
allowed_elements: C, H, P
end_test
end_type
type: o_1h
! carbonyl oxygen in aldehyde
template: (>O (=C(-H)(~*)) )
atom_test: 4
allowed_elements: C, H
end_test
end_type
type: oo
! carbonyl oxygen of carbonates
template: (>O (=C(-O)(-O)) )
end_type
type: o_2
! ester oxygen
template: (>O (-C (=O)) (-*))
atom_test: 4
allowed_elements: C, H
end_test
end_type
type: o_2c
! oxygen in carboxylic acids
template [>O (~C(=O)(~*))[-H]]
atom_test:1
aromaticity: NON_AROMATIC
end_test
end_type
type: o_2p
! oxygen in trialkyl phosphates
template [>O (-P(=O))(-C)]
atom_test:1
aromaticity: NON_AROMATIC
end_test
end_type
type: oz
! ester oxygen in carbonate
template: (>O (-C (=O)(-O)) (-*))
atom_test: 5
allowed_elements: C, H
end_test
end_type
type: c_0
! aldehydes and ketones carbonyl carbon
template: (>C (=O) (-*) (-*))
atom_test:1
hybridization:sp2
end_test
atom_test:2
allowed_elements: O,S
end_test
atom_test:3
allowed_elements: C, H
end_test
atom_test:4
allowed_elements: C, H
end_test
end_type
type: c_1
! amide, acid and ester carbonyl carbon
template: (>C (=O) (~*) (~*))
atom_test:1
hybridization:sp2
!end_test
atom_test:2
allowed_elements: O,S
end_test
atom_test:3
allowed_elements: C, H
end_test
atom_test:4
allowed_elements: O, N
end_test
end_type
type: c_1
! dimethyl `urea carbonyl carbon
template: (>C (=O) (~N(-C)) (~N(-C)))
atom_test:1
hybridization:sp2
end_test
end_type
type: c_2
! carbamate, urea carbonyl carbon
template: (>C (=O) (~*) (~*))
atom_test:1
hybridization:sp2
end_test
atom_test:3
allowed_elements: N
end_test
atom_test:4
allowed_elements: O, N
end_test
end_type
type: cz
! carbonate carbonyl carbon
template: (>C (=O) (-O) (-O))
atom_test:1
hybridization:sp2
end_test
end_type
type: n_2
! nitrogen in carbamate
template: (>N(-*)(~C(=O)(-O(-C)))(-*))
atom_test:2
allowed_elements: C,H
end_test
atom_test:7
allowed_elements: C,H
end_test
end_type
type: n2-
! nitrogen in amide/imide anion
template: (>N(-*(=O))(-*(=O)))
atom_test:2
allowed_elements: C,S
end_test
atom_test:4
allowed_elements: C,S
end_test
end_type
type: n_3
! nitrogen in primary or secondary amide
template: (>N(-C(=O)(-*))(-H)(-*))
atom_test:4
allowed_elements: C,H,N
end_test
atom_test:6
allowed_elements: C,H
end_test
end_type
type: n_30
! nitrogen in tertiary amide
template: (>N(-C(=O)(-*))(-C)(-C))
atom_test:4
allowed_elements: C,H,N
end_test
end_type
type: n_30
! nitrogen in tetraalkylurea
template: (>N(-C(=O)(-N(-C)(-C)))(-C)(-C))
end_type
type: n_31
! nitrogen in secondary amide
template: (>N(-C(=O)(-*))(-H)(-C))
atom_test:4
allowed_elements: C,H,N
end_test
end_type
type: n_31
! nitrogen in alkyl urea
template: (>N(-C(=O)(-N(-C)(-H))))
end_type
type: n_32
! nitrogen in primary amide
template: (>N(-C(=O)(-*))(-H)(-H))
atom_test:4
allowed_elements: C,H,N
end_test
end_type
type: n_32
! nitrogen in urea
template: (>N(-C(=O)(-N(-H)(-H))))
end_type
type: n_3-
! nitrogen in NO3- nitrate ion
template: [>N[~O][~O][~O]]
end_type
type: hn2
! hydrogen bonded to nitrogen
template: (>H (-N (~C(=O)(-*)) (~*)))
atom_test: 2
aromaticity:NON_AROMATIC
end_test
atom_test: 5
allowed_elements: O, N, C, H
end_test
atom_test: 6
allowed_elements: C, H
end_test
end_type
type: ho2
! hydroxyl hydrogen
template: (>H (-O (-C(=O)) ) )
end_type
type: osi
! oxygen in siloxane
template: (>O (-Si) (-*) )
atom_test: 3
allowed_elements: Si, H
end_test
end_type
type: sio
! siloxane silicon
template: (>Si (-O) (-*) (-*) (-*) )
atom_test: 3
allowed_elements: O, C, H, Si
end_test
atom_test: 4
allowed_elements: O, C, H, Si
end_test
atom_test: 5
allowed_elements: O, C, H, Si
end_test
end_type
type: he
! Helium
template: (>He)
end_type
type: ne
! Neon atom
template: (>Ne)
end_type
type: ar
! Argon atom
template: (>Ar)
end_type
type: kr
! Krypton atom
template: (>Kr)
end_type
type: xe
! Xenon atom
template: (>Xe)
end_type
type: sz
! silicon atom in zeolites (SiO4 tetrahedron)
template: (>Si(-O(-*))(-O(-*))(-O(-*))(-O(-*)))
atom_test: 3
allowed_elements: Al, Si
end_test
atom_test: 5
allowed_elements: Al, Si
end_test
atom_test: 7
allowed_elements: Al, Si
end_test
atom_test: 9
allowed_elements: Al, Si
end_test
end_type
type: az
! aluminium atom in zeolites (AlO4 tetrahedron)
template: (>Al(-O)(-O)(-O)(-O))
end_type
type: ob
! oxygen in a Al-(OH)-Si bridge
template: [>O(-Al)(-Si)(-H)]
end_type
type: oas
! oxygen in an Al-O-Si bridge
template: [>O(-Al)(-Si)]
end_type
type: oss
! oxygen in a Si-O-Si bridge
template: (>O (-Si(-O)(-O)(-O))(-Si(-O)(-O)(-O)))
end_type
type: osh
! oxygen in silanol groups
template: [>O(-Si(-*)(-*)(-*))(-H)]
atom_test: 3
allowed_elements: O, C, H, Si
end_test
atom_test: 4
allowed_elements: O, C, H, Si
end_test
atom_test: 5
allowed_elements: O, C, H, Si
end_test
end_type
type: oah
! oxygen in AlOH groups
template: [>O(-Al)(-H)]
end_type
type: hos
! hydrogen in silanol groups
template: (>H [-O(-Si(-*)(-*)(-*))] )
atom_test: 4
allowed_elements: O, C, H, Si
end_test
atom_test: 5
allowed_elements: O, C, H, Si
end_test
atom_test: 6
allowed_elements: O, C, H, Si
end_test
end_type
type: hoa
! hydrogen in AlOH groups
template: (>H [-O(-Al)] )
end_type
type: hb
! hydrogen in bridging OH groups
template: (>H [-O(-Al)(-Si)] )
end_type
type: Al
! Aluminium Metal
template: (>Al)
end_type
type: Na
! Sodium Metal
template: (>Na)
end_type
type: Pt
! Platinum Metal
template: (>Pt)
end_type
type: Pd
! Palladium Metal
template: (>Pd)
end_type
type: Au
! Gold Metal
template: (>Au)
end_type
type: Ag
! Silver Metal
template: (>Ag)
end_type
type: Sn
! Tin Metal
template: (>Sn)
end_type
type: K
! Potassium Metal
template: (>K)
end_type
type: Li
! Lithium Metal
template: (>Li)
end_type
type: Mo
! Molybdenum Metal
template: (>Mo)
end_type
type: Fe
! Iron Metal
template: (>Fe)
end_type
type: W
! Tungsten Metal
template: (>W)
end_type
type: Ni
! Nickel Metal
template: (>Ni)
end_type
type: Cr
! Chromium Metal
template: (>Cr)
end_type
type: Cu
! Copper Metal
template: (>Cu)
end_type
type: Pb
! Lead Metal
template: (>Pb)
end_type
! New types for pcff+
type: as
! Arsenic in AsR3
template: (>As(-*))
end_type
type: brh
! bromine in HBr molecule
template: [>Br[-H]]
end_type
type: cl4
! chlorine in ClO4- anion
template: (>Cl(~O)(~O)(~O)(~O))
end_type
type: clh
! chlorine in HCl molecule
template: [>Cl[-H]]
end_type
type: h_1p
! hydrogen in NH4+
template: (>H(-N(-H)(-H)(-H)))
end_type
type: hbr
! hydrogen in HBr molecule
template: [>H[-Br]]
end_type
type: hcl
! hydrogen in HCl molecule
template: [>H[-Cl]]
end_type
type: hhi
! hydrogen in HI molecule
template: [>H[-I]]
end_type
type: ho-
! hydrogen in hydroxide ion OH-
template: [>H[-O]]
end_type
type: ih
! iodine in HI molecule
template: [>I[-H]]
end_type
type: n_4
! nitrogen in NH4+
template: (>N(-H)(-H)(-H)(-H))
end_type
type: n_4c
! nitrogen in NR4+
template: (>N(-C)(-C)(-C)(-C))
end_type
type: o_1r
! oxygen in ClO4- anion
template: (>O(~Cl(~O)(~O)(~O)))
end_type
type: o1S-
! oxygen in SO4-- anion
template: [>O[~S[~O][~O][~O]]]
end_type
type: s4o-
! sulfur in SO4-- anion
template: [>S[~O][~O][~O][~O]]
end_type
precedence:
(?
(h(hsi)(hc))
(hbr)
(hcl)
(hhi)
(hs)
(hp)
(h1h)
(h+)
(H+)
(h*(ho(ho-)(hw)(ho2)(hos)(hoa)(hb))(hn(hn2)(h+(hi)(h_1p))(hi)))
(as)
(b3n)
(c3o-)
(cp(cpc)(c5(ci(c_0)(c_1)(c_2)(cz))(c_0)(c_1)(c_2)(cz)(cs(c_0)(c_1)(c_2)(cz)))(c_0)(c_1)(c_2)(cz)(c-))
(c=2(c2=)(ci(c_0)(c_1)(c_2)(cz))(c_0)(c_1)(c_2)(cz)(c-) (cr(c+))) (cr(c+)) (c+)
(c=2(c2=)(c=1(c=(cr(c+))))(c=(cr(c+)))(cr(c+)))
(c_0)(c_1)(c_2)(cz)(c-)(ct(c1o))(ci)
(c(c0(c0x))(c1o))
(c(c4o(c4oe(c2oe(c2oz))(c2oz)(c1oe(c1oz))(c0oe))(c2op)((c3oe(c3oz))(c2oe(c2oz))(c1oe(c1oz))(c0oe))(c41o(c4oe)((c3oe(c3oz))(c2oe(c2oz))(c1oe(c1oz))(c0oe)))))
(c(c4o(c43o)))
(c(c1(c_a(c3m(c3h)(c3h1))(c4m(c3m)(c4h(c4h1)(c3h)(c3h1))))(co(coh)(c3m(c3h)(c3h1)))(c4m(c3m)(c4h(c4h1)(c3h)(c3h1)))))
(c(c1(c5h(c5h1(c2oz)))))
(c(c2(c_a(cg(c3m(c3h)(c3h1))(c4m(c3m)(c4h(c4h1)(c3h)(c3h1)))))(co(coh))(c3m(c3h)(c3h1))(c4m(c3m)(c4h(c4h1)(c3h)(c3h1)))(c5h)))
(c(c2(c_a(cg(c3m(c3h)(c3h1))(c4m(c3m)(c4h(c4h1)(c3h)(c3h1)))))(co(coh))(c3m(c3h)(c3h1))(c4m(c3m)(c4h(c4h1)(c3h)(c3h1)))))
(c(c3(c3as)(c3si))(c_a(c3m(c3h)(c3h1))(c4m(c3m)(c4h(c4h1)(c3h)(c3h1))))(co(coh))(c3m(c3h)(c3h1))(c4m(c3m)(c4h(c4h1)(c3h)(c3h1))))
(c10)
(c2=)
(o(o_1r)(oh-))
(o(o1c)(o1c-)(o_1(o_1h)(o_2(o_2c))(oc)))
(o(o1s-)(o2s-))
(o(o1n4))
(o(o1n-))
(o(o1S-))
(o(o_2p))
(o(osi(oss)(osi(osh)))(oas)(oh(o_2(o_2c)(oz))(o*)(osi(ob))(osi(oss)(osh))(oas)(oah))(oc(oe(o_2(o_2c)(oz)))(o3e)(o4e))(oe(o_2(o_2c)(oz)))(o3e)(o4e)(op)(o=(o=n)(o1n4)(o1c)(o1c-)(o-)(o1=)(o1=*)(o1n)(o1o)(o_1(o_1h)(oo)))(o-))(o3e)(o4e)(op)(o=(o=n)(o1n4)(o1c)(o-)(o1=)(o1=*)(o1n)(o1o))(o-)(oh(o_2(o_2c)(oz)))
(o1c)
(na(n+)(na0(n_30)(n4o)(n_4c))(na1(n+)(n_31))(na2(n+)(n2)(n_32))(n_32)(n+(n_4))(n4(n_4c))(n3m)(n4m)) (n(n3n)(n4n)(nb(n2)(n_2)(n3n)(n_3-)(n_30)(n_31)(n_32)(n4n))) (nb(n2)(n_2)(n3n)(n4n))
(np) (nh(ni)(nh+(nho))) (ni) (nt(nz)) (na(npc)) (npc) (n(npc))
(n(np(ni))(nh(ni)(nh+(nho)))(ni)(nb(n2)(n_2)(np(ni))(nh(ni)(nh+(nho)))(ni)))
(n=2(n_3-)(nbo)(n2o)(n=1(n=(n1)))(n=(n1))(n1))(n1)
(n(n_3-)(n_30)(n_31)(n_32)(n_2)(n2-)(n=2(nbo)(n2o)(n=1(n=(n1)))(n=(n1)))(n1))(n1)
(n2)
(n(n3b))
(n_3-)
(n2-)
(n=)
(n1o)
(n4o)
(s(se-)(sf-)(s4o-)(s1=)(sc(s'(sf)(s1=)(s2=))(sp)(s3e)(s4e)(sh(sh2)(s'(sf)(s1=)(s2=))(s3e)(s4e))(s1(s3e)(s4e)))(sh(sh2)(s'(sf)(s1=)(s2=))(s3e)(s4e))(s1(s3e)(s4e))(s'(sf)(s1=)(s2=))(sp))
(p(p=(p4o))(ph3)(p6-))
(si(sio(sz)))
(ge4)
(ba+)
(ca+)
(br(brh))(Br)
(cl(cl4)(clh))(cl4)(Cl)
(Cs+)
(f(ff)(ffp))(F)
(he)
(i(ih))(I)
(K(K+))
(Li(Li+))
(mg+)
(Na(Na+))
(Rb+)
(sr+)
(ne)
(ar)
(kr)
(xe)
(lp)
(dw)
(Al(az))
(Pt)
(Pd)
(Au)
(Ag)
(Sn)
(Mo)
(Fe)
(W)
(Ni)
(Cr)
(Cu)
(Pb)
)
end_precedence
#reference 0
@Author Materials Design, Inc.
@Date 12-August-2010
Empty shell for pcff+ forcefield created
#reference 1
@Author D. Rigby
@Date 19-August-2010
Use compass nonbonds where possible, including use of unique ether nonbond type c4oe to restore
performance of original ether parameters - see Polym. Int. 44, 311-330 (1997) and
Fluid Phase Equilibria 217, 77-87 (2004).
#reference 2
@Author D. Rigby
@Date 19-August-2010
Quartic bond parameters from VASP energies for Ge-Ge and Si-Ge (as in compass-based md.frc)
#reference 3
@Author D. Rigby
@Date 19-August-2010
Refined nonbond parameters for -CONH nitrogen (new type n_3)
#reference 4
@Author D. Rigby
@Date 23-August-2010
Refined nonbond parameters for alkene carbon c=, and aldehyde/ketone carbon c_0. New atom type
o_1h for aldehyde; c_0 o_1h bond inc as previous c_0 o_1; c_0 0_1 increase by 0.25 (similar to oplsaa)
#reference 5
@Author D. Rigby
@Date 27-August-2010
Refined nonbond parameters for sulfides and thiols
#reference 6
@Author P. Saxe
@Date 28-August-2010
Bringing small molecules from COMPASS: SO2, NO2, O2, N2, NO, CO, CO2, CS2, H2, He, Ne, Ar, Kr, Xe
Parameters from JPC B104, 4951-7 (2000). Note that for N2, the existing atom type nz is retained
from pcff.frc (i.e. new type n1n used in the JPC paper does not need to be introduced).
#reference 7
@Author D. Rigby
@Date 30-August-2010
Refined nonbond parameters and charges for aromatic amines and krypton; added new QM-based internals
for acetylenes, with nonbond refinement using 1-butyne and propyne
#reference 8
@Author P. Saxe
@Date 15-September-2010
Handling automatic parameters from pcff by making the quadratic bonds and angles into quartics,
and torsion_1 into torsion_3, so that they are simply compatible with LAMMPS
#reference 9
@Author D. Rigby
@Date 15-September-2010
Aliphatic amines. Use N, H charges from oplsaa for (close to ab initio), and refine amine nitrogen na nonbond parameters
#reference 10
@Author D. Rigby
@Date 16-September-2010
Nitriles. Use oplsaa/QM to establish ct...* bond increments. Refine nt nonbond parameters
#reference 11
@Author D. Rigby
@Date 21-September-2010
Refine c_0 aldehyde nonbonds using acetaldehyde data at 293K
#reference 12
@Author D. Rigby
@Date 23-September-2010
Treat CH3 and CH2 carbon nonbonds separately per original c3 and c2 atom types (refine using C2H6, C5H12)
#reference 13
@Author D. Rigby
@Date 22-March-2011
Introduce monovalent ion params from Joung et al JPCB 112, 9020 (2008). Fitted to 9-6 form for E < 4kcal/mol
(new params for Li+, Na+, K+, Rb+, Cs+, F-, Cl-, Br-, I-)
#reference 14
@Author D. Rigby
@Date 20-April-2011
Refine Bromine nonbonds using bromo and m-dibromobenzene; also add unique ipso carbon params for diphenyl ether
#reference 15
@Author D. Rigby
@Date 27-April-2011
Optimize single set of LJ 9-6 params for flexible and rigid waters to fit ambient density, DHvap and g_oo(r).
(rmin=3.815, eps=.070, q_h=.403); N.B. Rigid water with experimental liquid angle _must_ change theta0 to 106.0
_and_ change charges to .421/-.842. Rigid water with theta0=103.7 (same as flex) must set charges to .418/-.836.
pppm used for all electrostatics. SHAKE bonds and angles used for rigid models.
#reference 16
@Author D. Rigby and M. Halls
@Date 7-July-2011
Add ammonium perchlorate pcff types cl4, h_1p, n_4 and o_1r and parameters as published by Zhu et al. - see
J. Haz. Mat. 167, 810 (2009). Note that the paper does not give all needed bond increments nor the total
charge on each ion. Consequently missing increment data are deduced from results of additional NWChem
calculations, combined with the assumption that the original authors used the 'formal' values +/- 1.0 for
the total net charge on each ion.
#reference 17
@Author D. Rigby
@Date 15-July-2011
Refine carbonate oxygen nonbonds using diethyl carbonate data at 298.2K and NBP=399.95K (original pcff gives
298K density 7.1% too high, and DHvap 34.8% too high). Includes new OCO bond increments based on ESP fits.
#reference 18
@Author D. Rigby
@Date 18-May-2011
Optimize thiophene sulfur LJ parameters using IUPAC DHvap data at 298K and NBP=357.3K, with Yaws density data.
#reference 19
@Author D. Rigby
@Date 8-Oct-2011
Optimize c0 and c1 nonbonds for full consistency with c2, c3 refinement and improvement of quality for
branched alkanes (refined using neopentane and isopentane).
#reference 20
@Author D. Rigby
@Date 18-May-2012
Optimize n_2 urethane nitrogen nonbonds using 328.2K densities of ethylcarbamate and ethyl N-methylcarbamate
from J. Chem. Eng. Data vol 24, p 85 (1979). Add c_2 LJ params with same values as c_1
#reference 21
@Author D. Rigby
@Date 19-Dec-2012
Correct substantial errors in molecular hydrogen h1h nonbond values obtained originally from Yang et al.
(see ref 6 in this file). Perform fitting at NBP of 20.39K, with density=.070564 and DHvap=896.545J/mol
(DIPPR database values). Test using pressure and viscosity data from NIST database at (T=300K, rho=.075),
(T=300K, rho=.050), (T=273K, rho=.0017775). Note timestep=0.25fs used throughout.
#reference 22
@Author D. Rigby
@Date 24-Jul-2013
Refine chloroalkane cl nonbonds using DIPPR density and DHvap data at 373K for C2H5Cl and C2H4Cl2.
#reference 23
@Author D. Rigby
@Date 2-Aug-2013
Interim fix for LAMMPS discontinuity in torsion energy when Si-O-Si becomes collinear. Change
angle K2 from 9.0740 to 27.0740.
#reference 24
@Author D. Rigby
@Date 24-August-2013
Cleaning up the ge4 implementation and documenting it here. Note that it is currently a small modification
of silicon.
#reference 25
@Author D. Rigby
@Date 31-Dec-2013
Complete reparameterization of CO2 nonbonds (charge and LJ params) to correct large errors in prediction
of PVT behavior. LJ parameters reparameterized primarily using NIST experimental data at 150atm, 2000atm at 313K.
#reference 26
@Author D. Rigby
@Date 24-Mar-2014
New atom types c0oe, c1oe, c2oe, c3oe for alpha carbon in ethers with accompanying nonbond refinements using
dimethyl, diethyl, di-isopropyl, di-t-butyl, methyl isopropyl, methyl t-butyl data (IUPAC and DIPPR).
#reference 27
@Author D. Rigby
@Date 24-Mar-2014
Further refinement of c= LJ params using 1,5-hexadiene and 1,4-pentadiene DIPPR data.
#reference 28
@Author D. Rigby
@Date 07-May-2014
Parameters for sulfate and sulfonate anions (inc Nafion-like). New types se-, sf-, o1s-. Charges from standard ESP
fitting; nonbonds fitted to published LJ12-6 param (see Berkowitz et al JPCB 1997, 2000); Internals partially
optimized using automatic params with bond and angle r0, theta0 from QM optimized structures.
#reference 29
@Author D. Rigby
@Date 07-Aug-2014
Parameters re-optimized for nitrogen in tertiary and secondary aliphatic amines (required after changes to treat c0,c1,c2,c3
as distinguishable parameters). Introduces new atom types na0, na1. Used DIPPR Dhvap and density data 200-300K for optimization.
#reference 30
@Author D. Rigby
@Date 10-Sep-2014
Original published compass molecular oxygen parameters re-optimized to fit density and DHvap along entire saturation curve.
#reference 31
@Author D. Rigby
@Date 04-May-2015
Generalized template for guanidinium group n2, and fixed precedence tree to avoid unintended prec for amine N.
Adjusted bond stretching r0 using QM structure optimization on guanidine and cyanoguanidine.
Also changing auto_equivalence for 'o_2' (incorrectly equivalenced to carbonyl instead of 'ester' auto oxygen type in original pcff)
#reference 32
@Author D. Rigby
@Date 19-Aug-2015
Use phosphine QM charge of .08 for H and optimize nonbonds at NBP using DIPPR data (with auto params for bond stretching
and bending prior to full valence param optimization)
#reference 33
@Author D. Rigby
@Date 21-Aug-2015
Perfluorobenzene new fluorine type ffp and parameter optimization with F charge -0.11 (primarily at NBP and range 298-473K)
#reference 34
@Author Paul Saxe
@Date 17-Sep-2015
Added automatic oop for Si_ for C-Si-Si-Si systems
#reference 35
@Author D. Rigby
@Date 30-Sep-2015
Separately optimize nonbonds for primary, secondary and tertiary aliphatic amide nitrogen n_32, n_31, n_30 (n_3 is obsolete)
#reference 36
@Author D. Rigby
@Date 5-Oct-2015
Optimize nbo nonbonds for aromatic nitro compounds
#reference 37
@Author D. Rigby
@Date 15-Dec-2015
Added missing quaternary ammonium cation valence params based on fitting NEt4+ and NMe4+ VASP trajectories. New type n_4c
#reference 38
@Author D. Rigby
@Date 06-Jan-2016
Unique parameters for c3h, c4h interactions in cyclopropane and cyclobutane, with optimized nonbonds and no cross terms
#reference 39
@Author D. Rigby
@Date 23-Feb-2016
Refined charges and LJ nonbond parameters for silanols
#reference 40
@Author D. Rigby
@Date 08-Apr-2016
Reparameterization of bond increments and o= LJ parameters for sulfones (using DIPPR propyl and butyl R2SO2 data)
#reference 41
@Author D. Rigby
@Date 24-Apr-2016
Reparameterization of bond increments and sh,sc LJ parameters for thiols and sulfides (using DIPPR thioethanol and diethyl sulfide RSH,RSR' data)
#reference 42
@Author D. Rigby
@Date 27-Jun-2016
Introduce unique c5h, c5h1 atom types for cyclopentanes, and reparameterize without cross terms
#reference 43
@Author D. Rigby
@Date 02-Aug-2016
Modification of charges and refinement of LJ parameters for oxirane ring oxygen type o3e over range 173-373K
#reference 44
@Author D. Rigby
@Date 12-Aug-2016
Refinement of nonbonds for pyridine (bond increment and LJ params for N). Also new atom types p6- and n2- for phosphorous and nitrogen anions (currently using automatic params for associated N internals).
#reference 45
@Author D. Rigby
@Date 15-Aug-2016
Use separate charge section to enable automatic charge assignment for monatomic ions
#reference 46
@Author D. Rigby
@Date 26-Sep-2016
Add missing nitrate ion n_3- and o1n- parameters (with QM-based bond valence parameters and ESP charges).
#reference 47
@Author D. Rigby
@Date 26-Oct-2016
Update and refine parameters for carbonate anion and associated divalent cations (using FFO and crystal structures)
#reference 48
@Author D. Rigby
@Date 29-Jan-2017
Refined valence and LJ params for perfluorinated alkanes (new types ff,c0x)
#reference 49
@Author D. Rigby
@Date 27-Jun-2017
Hydroxide ion oh- and ho- types introduced, with initial parameters based on Bonthuis et al (2016) and refs cited therein, incl fitted nonbonds.
#reference 50
@Author D. Rigby
@Date 02-Aug-2017
Parameters for hexagonal boron nitride fitted to VASP MD trajectory data using Forcefield Optimizer
#reference 51
@Author D. Rigby
@Date 16-Aug-2017
Refined siloxane parameters using DIPPR hexamethyldisiloxane and decamethyltetrasiloxane data and introduced new c3si atom type for methyl bonded to silicon
#reference 52
@Author D. Rigby
@Date 17-Dec-2017
New molecular HCl types clh,hcl. Bond stretch from ab initio. Nonbonds fitted to Henderson J.Chem.Thermo (1986) and Brooks-Shapiro J.Phys.Chem (1996).
#reference 53
@Author D. Rigby
@Date 27-Dec-2017
New molecular HBr/HI types brh,hbr,ih,hi. Bond stretch from ab initio. Nonbonds fitted to DIPPR data at NBP.
#reference 54
@Author D. Rigby
@Date 14-Jun-2018
New atom types n4o o1n4, ESP-based charges and associated LJ and valence parameters for alkyl amine oxides. LJ param adapted freom Kast J.Phys.Chem. (2003). Charges and valence param from fitting energies to QM data (B3LYP).
#reference 55
@Author D. Rigby
@Date 07-Sep-2018
Parameters from FF fitting of alpha quartz VASP trajectories
#reference 56
@Author D. Rigby
@Date 04-Dec-2018
Parameters from FF fitting of alpha alumina VASP trajectories (ICSD 198101).
#reference 57
@Author D. Rigby
@Date 06-Jan-2019
Refined ester group parameters. New unique o_2c atom type and LJ parameters for carboxylic acid group oxygen.
#reference 58
@Author D. Rigby
@Date 30-Jan-2019
Unique nonbond types, c2oz, c3oz, and refined parameters for esters of carbonic acid (fitted at 298K and NBP).
#reference 59
@Author D. Rigby
@Date 19-Feb-2019
QM-derived valence parameters for arsine and methyl, ethyl, propyl arsines, with newly-added and optimized atom types as and c3as.
#reference 60
@Author D. Rigby
@Date 21-Jan-2020
Rectify error in Xe nonbond parameters reported by Yang et al (2000). Possibly intended 4.5260/.39 (not 4.26/.19), but using reoptimized 4.5171/.3879
#reference 61
@Author D. Rigby
@Date 09-Aug-2021
Unique atom types p4o, o_2p, for phosphorous, oxygen, in trialkyl phosphate esters, with added bond increments, and optimized nonbonds using Dippr data at NBP=488.15K
#reference 62
@Author D. Rigby
@Date 30-Sep-2021
New water model, with added emphasis on experimental 298K surface tension, further improved agreement between calculated and measured g_oo(r). LJ params for hw set to zero. Requires use of SHAKE for dynamics simulation (for MedeA 3.5 and higher).
#reference 63
@Author D. Rigby
@Date 26-Jan-2022
Unique atom type H+ for protons
#reference 64
@Author D. Rigby
@Date 01-Jun-2022
Unique atom type sh2 and nonbonds for hydrogen sulfide h2s
#reference 65
@Author D. Rigby
@Date 04-Jun-2022
Refitted liquid SO2 s2= nonbonds at nbp=263.13K
#reference 66
@Author D. Rigby
@Date 19-Sep-2022
Adjust carbonate bond increments and refine c1oz, c2oz, c3oz, oo nonbonds based on dimethyl, diethyl, ethylene, propylene carb DIPPR data.
#reference 67
@Author D. Rigby
@Date 03-Feb-2023
Minor increase in sulfone bond increment to improve quality of high temperature densities for sulfones, including sulfolane and diethyl/dipropyl/dibutyl sulfones (see also ref 40)
#reference 68
@Author D. Rigby
@Date 14-Feb-2023
Unique parameters for isolated SO4-- anion, using CaSO4 crystal data ICSD 16382 with FFO
#reference 69
@Author D. Rigby
@Date 31-May-2023
Re-parameterized nt nonbond parameters for nitrile nt after update to ct-nt bond increment, based on DIPPR aceto, butyro, succinonitrile data (see ref 10).