forked from lijiext/lammps
4759 lines
297 KiB
Plaintext
4759 lines
297 KiB
Plaintext
!BIOSYM forcefield 1
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#version cff91_2.frc 2.0 01-Jul-92
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#define cff91
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> This is the class II cff91 forcefield
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!Ver Ref Function Label
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!---- --- --------------------------------- ------
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1.0 1 atom_types cff91
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1.0 1 equivalence cff91
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1.0 1 quartic_bond cff91
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1.0 1 quartic_angle cff91
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1.0 1 bond-bond cff91
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1.0 1 bond-angle cff91
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1.0 1 torsion_3 cff91
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1.0 1 angle-angle-torsion_1 cff91
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1.0 1 end_bond-torsion_3 cff91
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1.0 1 middle_bond-torsion_3 cff91
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1.0 1 angle-torsion_3 cff91
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1.0 1 torsion-torsion_1 cff91
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2.0 2 wilson_out_of_plane cff91 cff91_auto
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1.0 1 angle-angle cff91
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1.0 1 bond-bond_1_3 cff91
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2.0 2 auto_equivalence cff91_auto
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2.0 2 quadratic_bond cff91_auto
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2.0 2 quadratic_angle cff91_auto
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2.0 2 torsion_1 cff91_auto
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2.0 2 nonbond(9-6) cff91
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2.0 2 bond_increments cff91
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#atom_types cff91
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> Atom type definitions for any variant of cff91
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> Masses from CRC 1973/74 pages B-250.
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!Ver Ref Type Mass Element Connection Comment
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!---- --- ---- ---------- ------- -----------------------------------------
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1.0 1 c 12.01115 C 4 generic SP3 carbon
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1.0 1 c3 12.01115 C 4 sp3 carbon with 3 hHs 1 heavy
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1.0 1 c2 12.01115 C 4 sp3 carbon with 2 H's, 2 Heavy's
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1.0 1 co 12.01115 C 4 sp3 carbon in acetals
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1.0 1 c3m 12.01115 C 4 sp3 carbon in 3-membered ring
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1.0 1 c4m 12.01115 C 4 sp3 carbon in 4-membered ring
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2.0 1 coh 12.01115 C 4 sp3 carbon in acetals with hydrogen
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2.0 2 c3h 12.01115 C 4 sp3 carbon in 3-membered ring with hydrogens
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2.0 2 c4h 12.01115 C 4 sp3 carbon in 4-membered ring with hydrogens
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1.0 1 c1 12.01115 C 4 sp3 carbon with 1 H 3 heavies
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1.0 1 ca 12.01115 C 4 general amino acid alpha carbon (sp3)
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1.0 1 cg 12.01115 C 4 sp3 alpha carbon in glycine
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1.0 1 c= 12.01115 C 3 non aromatic end doubly bonded carbon
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2.0 3 c=1 12.01115 C 3 non aromatic, next to end doubly bonded carbon
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2.0 3 c=2 12.01115 C 3 non aromatic doubly bonded carbon
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2.0 4 c* 12.01115 C 3 carbon in carbonyl group, non_amides
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1.0 1 c" 12.01115 C 3 carbon in carbonyl group, non_amides
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1.0 1 c' 12.01115 C 3 carbon in carbonyl group of amides
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1.0 1 cp 12.01115 C 3 sp2 aromatic carbon
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1.0 1 c5 12.01115 C 3 sp2 aromatic carbon in 5-membered ring
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1.0 1 c- 12.01115 C 3 C in charged carboxylate
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1.0 1 cr 12.01115 C 3 C in neutral arginine
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1.0 1 c+ 12.01115 C 3 C in guanidinium group
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1.0 1 cs 12.01115 C 3 sp2 aromatic carbon in 5 membered ring next to S
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1.0 1 ci 12.01115 C 3 sp2 aromatic carbon in charged imidazole ring (His+)
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1.0 1 ct 12.01115 C 2 sp carbon involved in a triple bond
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2.0 6 ct2 12.01115 C 2 sp carbon in CO2
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1.0 1 na 14.00670 N 3 sp3 nitrogen in amines
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1.0 1 n3m 14.00670 N 3 sp3 nitrogen in 3- membered ring
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1.0 1 n4m 14.00670 N 3 sp3 nitrogen in 4- membered ring
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2.0 2 n3n 14.00670 N 3 sp2 nitrogen in 3- membered ring
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2.0 2 n4n 14.00670 N 3 sp2 nitrogen in 4- membered ring
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1.0 1 nb 14.00670 N 3 sp2 nitrogen in aromatic amines
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1.0 1 nn 14.00670 N 3 sp2 nitrogen in aromatic amines
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1.0 1 n 14.00670 N 3 generic sp2 nitrogen (in amids))
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1.0 1 np 14.00670 N 2 sp2 nitrogen in 5- or 6- membered ring
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2.0 2 npc 14.00670 N 3 sp2 nitrogen in 5- or 6- membered ring bonded to a heavy atom
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1.0 1 nh 14.00670 N 3 sp2 nitrogen in 5-or 6- membered ring with hydrogen attached
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2.0 2 nho 14.00670 N 3 sp2 nitrogen in 6- membered ring next to a carbonyl group and with a hydrogen
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2.0 2 nh+ 14.00670 N 3 protonated nitrogen in 6- membered ring with hydrogen attached
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1.0 1 n+ 14.00670 N 4 sp3 nitrogen in protonated amines
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1.0 1 n4 14.00670 N 4 sp3 nitrogen in protonated amines
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1.0 1 nr 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
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1.0 1 n= 14.00670 N 2 non aromatic end doubly bonded nitrogen
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2.0 3 n=1 14.00670 N 2 non aromatic, next to end doubly bonded carbon
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2.0 3 n=2 14.00670 N 2 non aromatic doubly bonded nitrogen
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1.0 1 ni 14.00670 N 3 nitrogen in charged imidazole ring
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1.0 1 n1 14.00670 N 3 sp2 nitrogen in charged arginine
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1.0 1 n2 14.00670 N 3 sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
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1.0 1 nt 14.00670 N 1 sp nitrogen involved in a triple bond
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1.0 1 nz 14.00670 N 1 sp nitrogen in N2
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1.0 1 o 15.99940 O 2 generic SP3 oxygen
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1.0 1 oh 15.99940 O 2 oxygen bonded to hydrogen
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1.0 1 oc 15.99940 O 2 sp3 oxygen in ether or acetals
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1.0 1 oe 15.99940 O 2 sp3 oxygen in ester
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1.0 1 o3e 15.99940 O 2 sp3 oxygen in three membered ring
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1.0 1 o4e 15.99940 O 2 sp3 oxygen in four membered ring
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1.0 1 o' 15.99940 O 1 oxygen in carbonyl group
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1.0 1 op 15.99940 O 2 sp2 aromatic in 5 membered ring
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1.0 1 o* 15.99940 O 2 oxygen in water
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1.0 1 o- 15.99940 O 1 partial double oxygen bonded to something then bonded to another
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! partial double oxygen
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1.0 1 h 1.007970 H 1 generic hydrogen bound to C, Si,or H
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1.0 1 h* 1.007970 H 1 hydrogen bonded to nitrogen, Oxygen
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1.0 1 h+ 1.007970 H 1 charged hydrogen in cations
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1.0 1 hs 1.007970 H 1 hydrogen bonded to sulfur
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1.0 1 hc 1.007970 H 1 hydrogen bonded to carbon
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1.0 1 hp 1.007970 H 1 hydrogen bonded to phosphorus
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1.0 1 ho 1.007970 H 1 hydrogen bonded to oxygen
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1.0 1 hn 1.007970 H 1 hydrogen bonded to nitrogen
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1.0 1 hi 1.007970 H 1 Hydrogen in charged imidazole ring
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1.0 1 hw 1.007970 H 1 hydrogen in water
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1.0 1 dw 2.014000 D 1 deuterium in heivy water
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1.0 1 s 32.06400 S 2 sp3 sulfur
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1.0 1 sc 32.06400 S 2 sp3 sulfur in methionines (C-S-C) group
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2.0 2 s3e 32.06400 S 2 sulfur in three membered ring
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2.0 2 s4e 32.06400 S 2 sulfur in four membered ring
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1.0 1 s1 32.06400 S 2 sp3 sulfur involved in (S-S) group of disulfides
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1.0 1 sh 32.06400 S 2 sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine)
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1.0 1 sp 32.06400 S 2 sulfur in an aromatic ring (e.g. thiophene)
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1.0 1 s' 32.06400 S 1 S in thioketone group
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1.0 1 s- 32.06400 S 1 partial double sulfur bonded to something then bonded to another
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! partial double oxygen or sulfur
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1.0 1 p 30.97380 P 4 general phosphorous atom
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1.0 1 si 28.08600 Si 4 silicon atom
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1.0 1 ca+ 40.08000 Ca 1 calcium ion
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1.0 1 f 18.99840 F 1 fluorine atom
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1.0 1 cl 35.45300 Cl 1 chlorine atom
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1.0 1 Cl 35.45300 Cl 1 chlorine ion
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1.0 1 br 79.90900 Br 1 bromine atom
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1.0 1 Br 79.90900 Br 1 bromine ion
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1.0 1 i 126.9044 I 1 iodine atom
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1.0 1 Na 22.98980 Na 1 sodium ion
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1.0 1 lp 1.000000 L 1 lone pair
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1.0 1 ar 39.94800 Ar 0 Argon atom
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#equivalence cff91
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! Equivalences
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! -----------------------------------------
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!Ver Ref Type NonB Bond Angle Torsion OOP
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!---- --- ---- ---- ---- ----- ------- ----
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1.0 1 h h h h h h
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1.0 1 hs h h h h h
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1.0 1 hc h h h h h
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1.0 1 hp h h h h h
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1.0 1 h* h* h* h* h* h*
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1.0 1 hn h* h* h* h* h*
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1.0 1 hi h* hi h* h* h*
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1.0 1 ho h* h* h* h* h*
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1.0 1 hw h* h* h* h* h*
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1.0 1 h+ h+ h+ h+ h+ h+
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1.0 1 dw h* h* h* h* h*
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1.0 1 c c c c c c
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1.0 1 c3 c c c c c
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1.0 1 c2 c c c c c
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1.0 1 co c c c c c
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1.0 1 c3m c c c c c
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1.0 1 c4m c c c c c
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2.0 2 coh c c c c c
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2.0 2 c3h c c c c c
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2.0 2 c4h c c c c c
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1.0 1 c1 c c c c c
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1.0 1 ca c c c c c
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1.0 1 cg c c c c c
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1.0 1 c= c= c= c= c= c=
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2.0 3 c=1 c= c=1 c= c=1 c=
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2.0 3 c=2 c= c=2 c= c=2 c=
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2.0 4 c* c* c* c* c* c*
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2.0 4 c" c* c* c* c* c*
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1.0 1 c' c' c' c' c' c'
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1.0 1 cp cp cp cp cp cp
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1.0 1 c5 cp cp cp cp cp
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1.0 1 cs cp cp cp cp cp
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1.0 1 ci cp cp cp cp cp
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1.0 1 cr cr cr cr cr cr
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1.0 1 c+ c+ c+ c+ c+ c+
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1.0 1 c- c- c- c- c- c-
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2.0 7 ct c= ct ct ct ct
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2.0 6 ct2 c= ct2 ct2 ct2 ct2
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1.0 1 n n n n n n
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2.0 2 n3n n n n n n
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2.0 2 n4n n n n n n
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1.0 1 na na na na na na
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1.0 1 n3m na na na na na
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1.0 1 n4m na na na na na
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1.0 1 nn nn nn nn nn nn
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1.0 1 nb nn nn nn nn nn
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1.0 1 n+ n+ n+ n+ n+ n+
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1.0 1 n4 n+ n+ n+ n+ n+
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1.0 1 np np np np np np
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2.0 2 npc nh nh nh nh nh
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1.0 1 nh nh nh nh nh nh
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2.0 2 nho nh nh nh nh nh
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2.0 2 nh+ nh nh+ nh nh nh
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1.0 1 nr nr nr nr nr nr
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1.0 1 n2 nr nr nr nr nr
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1.0 1 n= n= n= n= n= n=
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1.0 1 n=1 n= n=1 n= n=1 n=
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1.0 1 n=2 n= n=2 n= n=2 n=
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1.0 1 n1 nr nr nr nr nr
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1.0 1 ni nh nh nh nh nh
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2.0 5 nt n= nt nt nt nt
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1.0 10 nz n= nz nz nz nz
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1.0 1 o' o' o' o' o' o'
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1.0 1 op op op op op op
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1.0 1 o o o o o o
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1.0 1 oc o o o o o
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1.0 1 oe o o o o o
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1.0 1 o3e o o o o o
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1.0 1 o4e o o o o o
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1.0 1 o- o- o- o- o- o-
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1.0 1 o* o* o* o* o* o*
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1.0 1 oh o o o o o
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1.0 1 s s s s s s
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1.0 1 sc s s s s s
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2.0 2 s3e s s s s s
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2.0 2 s4e s s s s s
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1.0 1 s1 s s s s s
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1.0 1 sh s s s s s
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1.0 1 sp sp sp sp sp sp
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1.0 11 s' sp s' s' s' s'
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1.0 11 s- sp s- s- s- s-
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1.0 1 p p p p p p
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1.0 1 pz p p p p p
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1.0 1 f f f f f f
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1.0 1 i i i i i i
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1.0 1 cl cl cl cl cl cl
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1.0 1 br br br br br br
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1.0 1 si si si si si si
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1.0 1 sz sz sz sz sz sz
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1.0 1 nu nu nu nu nu nu
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1.0 1 Cl Cl Cl Cl Cl Cl
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1.0 1 Br Br Br Br Br Br
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1.0 1 Na Na Na Na Na Na
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1.0 1 ar ar ar ar ar ar
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2.0 9 ca+ ca+ ca+ ca+ ca+ ca+
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#auto_equivalence cff91_auto
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! Equivalences
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! -----------------------------------------
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!Ver Ref Type NonB Bond Bond Angle Angle Torsion Torsion OOP OOP
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! Inct End atom Apex atom End Atoms Center Atoms End Atom Center Atom
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!---- --- ---- ---- ------ ---- ---------- --------- --------- ----------- -------- -----------
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2.0 2 h h h h_ h_ h_ h_ h_ h_ h_
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2.0 2 d h h h_ h_ h_ h_ h_ h_ h_
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2.0 2 hc h h h_ h_ h_ h_ h_ h_ h_
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2.0 2 hn h* h* h_ h_ h_ h_ h_ h_ h_
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2.0 2 ho h* h* h_ h_ h_ h_ h_ h_ h_
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2.0 2 hp h h h_ h_ h_ h_ h_ h_ h_
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2.0 2 hs h h h_ h_ h_ h_ h_ h_ h_
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2.0 2 h* h* h* h_ h_ h_ h_ h_ h_ h_
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2.0 2 hw h* h* h_ h_ h_ h_ h_ h_ h_
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2.0 2 hi h* hi h_ h_ h_ h_ h_ h_ h_
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2.0 2 h+ h+ h+ h_ h_ h_ h_ h_ h_ h_
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2.0 2 dw h* h* h_ h_ h_ h_ h_ h_ h_
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2.0 2 c c c c_ c_ c_ c_ c_ c_ c_
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2.0 2 cg c c c_ c_ c_ c_ c_ c_ c_
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2.0 2 ca c c c_ c_ c_ c_ c_ c_ c_
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2.0 2 c3 c c c_ c_ c_ c_ c_ c_ c_
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2.0 2 cn c c c_ c_ c_ c_ c_ c_ c_
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2.0 2 c2 c c c_ c_ c_ c_ c_ c_ c_
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2.0 2 c1 c c c_ c_ c_ c_ c_ c_ c_
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2.0 2 co c c c_ c_ c_ c_ c_ c_ c_
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2.0 2 c3m c c c3m_ c3m_ c3m_ c_ c_ c_ c_
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2.0 2 c4m c c c4m_ c4m_ c4m_ c_ c_ c_ c_
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2.0 2 coh c c c_ c_ c_ c_ c_ c_ c_
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2.0 2 c3h c c c3m_ c3m_ c3m_ c_ c_ c_ c_
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2.0 2 c4h c c c4m_ c4m_ c4m_ c_ c_ c_ c_
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2.0 2 cp cp cp cp_ c_ cp_ c_ cp_ c_ cp_
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2.0 2 c5 cp cp cp_ c_ cp_ c_ cp_ c_ cp_
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2.0 2 cs cp cp cp_ c_ cp_ c_ cp_ c_ cp_
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2.0 2 ci cp ci cp_ c_ cp_ c_ cp_ c_ cp_
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2.0 4 c* c* c* c'_ c_ c'_ c_ c'_ c_ c'_
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2.0 4 c" c* c* c'_ c_ c'_ c_ c'_ c_ c'_
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2.0 2 c' c' c' c'_ c_ c'_ c_ c'_ c_ c'_
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2.0 2 cr cr cr cr_ c_ c'_ c_ c=_3 c_ c'_
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2.0 2 c- c- c- c'_ c_ c'_ c_ c'_ c_ c'_
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2.0 2 c+ c+ c+ cr_ c_ c'_ c_ c+_ c_ c'_
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2.0 2 c= c= c= c=_3 c_ c=_ c_ c=_3 c_ c=_
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2.0 2 c=1 c= c= c=_1 c_ c=_ c_ c=_1 c_ c=_
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2.0 2 c=2 c= c= c=_2 c_ c=_ c_ c=_2 c_ c=_
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2.0 7 ct c= ct ct_ c_ ct_ c_ ct_ c_ ct_
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2.0 6 ct2 c= ct ct2_ c_ ct2_ c_ ct_ c_ ct_
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2.0 2 na na na na_ n_ na_ n_ na_ n_ na_
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2.0 2 n3m na na n3m_ n3m_ n3m_ n_ na_ n_ na_
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2.0 2 n4m na na n4m_ n4m_ n4m_ n_ na_ n_ na_
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2.0 2 np np np np_ n_ np_ n_ np_ n_ np_
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2.0 2 npc nh nh np_ n_ np_ n_ np_ n_ np_
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2.0 2 nh nh nh np_ n_ np_ n_ np_ n_ np_
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2.0 2 nho nh nh np_ n_ np_ n_ np_ n_ np_
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2.0 2 nh+ nh nh+ np_ n_ np_ n_ np_ n_ np_
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2.0 2 ni nh nh np_ n_ np_ n_ np_ n_ np_
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2.0 2 nn nn nn na_ n_ n_ n_ n_ n_ n_
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2.0 2 nb nn nn np_ n_ n_ n_ n_ n_ n_
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2.0 2 n+ n+ n+ n+_ n_ na_ n_ na_ n_ na_
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2.0 2 n4 n+ n+ n+_ n_ na_ n_ na_ n_ na_
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2.0 2 n n n n_ n_ n_ n_ n_ n_ n_
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2.0 2 n3n n n n3m_ n3m_ n3m_ n_ n3n_ n_ n_
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2.0 2 n4n n n n4m_ n4m_ n4m_ n_ n_ n_ n_
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2.0 2 nr nr nr n_ n_ n_ n_ n_ n_ nr_
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2.0 2 n2 nr nr n_ n_ n_ n_ n_ n_ nr_
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2.0 2 n1 nr nr n_ n_ n_ n_ n_ n_ nr_
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2.0 2 n= n= n= n=_3 n_ n_ n_ n=_3 n_ n=_
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2.0 2 n=1 n= n= n=_1 n_ n_ n_ n=_1 n_ n=_
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2.0 2 n=2 n= n= n=_2 n_ n_ n_ n=_2 n_ n=_
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2.0 2 nt nt nt nt_ n_ nt_ n_ nt_ n_ nt_
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2.0 2 nz nz nz nz_ n_ nz_ n_ nz_ n_ nz_
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2.0 2 o o o o_ o_ o_ o_ o_ o_ o_
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2.0 2 o* o* o* o_ o_ o*_ o_ o_ o_ o_
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2.0 2 oh o o o_ o_ o_ o_ o_ o_ o_
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2.0 2 oc o o o_ o_ o_ o_ o_ o_ o_
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2.0 2 oe o o o_ o_ o_ o_ o_ o_ o_
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2.0 2 o3e o o o3e_ o3e_ o3e_ o_ o_ o_ o_
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2.0 2 o4e o o o4e_ o4e_ o4e_ o_ o_ o_ o_
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2.0 2 op op op op_ o_ op_ o_ o_ o_ op_
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2.0 2 o' o' o' o'_ o'_ o_ o_ o_ o_ o_
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2.0 2 o- o- o- o-_ o'_ o_ o_ o_ o_ o_
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2.0 2 s s s s_ s_ s_ s_ s_ s_ s_
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2.0 2 s' s s' s'_ s'_ s_ s_ s_ s_ s_
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2.0 2 s- s s- s-_ s'_ s_ s_ s_ s_ s_
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2.0 2 sc s s s_ s_ s_ s_ s_ s_ s_
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2.0 2 s3e s s s3e_ s3e_ s3e_ s_ s_ s_ s_
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2.0 2 s4e s s s4e_ s4e_ s4e_ s_ s_ s_ s_
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2.0 2 s1 s s s_ s_ s_ s_ s_ s_ s_
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2.0 2 sh s s s_ s_ s_ s_ s_ s_ s_
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2.0 2 sp sp sp sp_ s_ sp_ s_ sp_ s_ sp_
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2.0 2 p p p p_ p_ p_ p_ p_ p_ p_
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2.0 2 pz p p p_ p_ p_ p_ p_ p_ p_
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2.0 2 f f f f_ f_ f_ f_ f_ f_ f_
|
|
2.0 2 i i i i_ f_ i_ i_ i_ i_ i_
|
|
2.0 2 cl cl cl cl_ f_ cl_ cl_ cl_ cl_ cl_
|
|
2.0 2 br br br br_ f_ br_ br_ br_ br_ br_
|
|
2.0 2 si si si si_ si_ si_ si_ si_ si_ si_
|
|
2.0 2 sz sz sz sz_ sz_ sz_ sz_ sz_ sz_ sz_
|
|
2.0 2 nu nu nu nu_ nu_ nu_ nu_ nu_ nu_ nu_
|
|
2.0 2 Cl Cl Cl Cl_ Cl_ Cl_ Cl_ Cl_ Cl_ Cl_
|
|
2.0 2 Br Br Br Br_ Br_ Br_ Br_ Br_ Br_ Br_
|
|
2.0 2 Na Na Na Na_ Na_ Na_ Na_ Na_ Na_ Na_
|
|
2.0 2 ar ar ar ar_ ar_ ar_ ar_ ar_ ar_ ar_
|
|
2.0 9 ca+ ca+ ca+ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_ ca+_
|
|
|
|
|
|
|
|
|
|
|
|
#quartic_bond cff91
|
|
|
|
> E = K2 * (R - R0)^2 + K3 * (R - R0)^3 + K4 * (R - R0)^4
|
|
|
|
!Ver Ref I J R0 K2 K3 K4
|
|
!---- --- ---- ---- ------- -------- --------- --------
|
|
1.0 1 c h 1.1010 341.0000 -691.8900 844.6000
|
|
1.0 1 c c 1.5330 299.6700 -501.7700 679.8100
|
|
1.0 1 c= c= 1.3521 545.2663 -1005.6330 1225.7415
|
|
2.0 3 c= c=1 1.3521 545.2663 -1005.6330 1225.7415
|
|
2.0 3 c= c=2 1.3521 545.2663 -1005.6330 1225.7415
|
|
1.0 1 c c= 1.5060 312.3517 -582.1861 339.8971
|
|
2.0 3 c c=1 1.5060 312.3517 -582.1861 339.8971
|
|
2.0 3 c c=2 1.5060 312.3517 -582.1861 339.8971
|
|
1.0 1 c= h 1.0883 365.7679 -725.5404 781.6621
|
|
2.0 3 c=1 h 1.0883 365.7679 -725.5404 781.6621
|
|
2.0 3 c=2 h 1.0883 365.7679 -725.5404 781.6621
|
|
1.0 1 c o 1.4200 400.3954 -835.1951 1313.0142
|
|
1.0 1 h* o 0.9650 532.5062 -1282.9050 2004.7658
|
|
1.0 1 c na 1.4570 365.8052 -699.6368 998.4842
|
|
1.0 1 h* na 1.0060 466.7400 -1073.6018 1251.1056
|
|
1.0 1 c s 1.8230 225.2768 -327.7057 488.9722
|
|
1.0 1 h s 1.3261 275.1123 -531.3181 562.9630
|
|
1.0 1 s s 2.0559 197.6560 -196.1366 644.4103
|
|
1.0 4 c c* 1.5140 312.3719 -465.8290 473.8300
|
|
1.0 4 c* h 1.1220 304.8631 -623.3705 700.2828
|
|
1.0 4 c* o' 1.2160 823.7948 -1878.7940 2303.5311
|
|
1.0 4 c* o 1.3649 368.7309 -832.4784 1274.0231
|
|
1.0 1 c' o' 1.2195 820.7018 -1875.1000 2303.7600
|
|
1.0 1 c' n 1.4160 359.1591 -558.4730 1146.3810
|
|
1.0 1 c c' 1.5202 253.7067 -423.0370 396.9000
|
|
1.0 1 c n 1.4520 327.1657 -547.8990 526.5000
|
|
1.0 1 h* n 1.0100 462.7500 -1053.6300 1545.7570
|
|
1.0 1 c' h 1.1110 325.5717 -632.1990 726.0003
|
|
1.0 1 cp cp 1.4314 356.0904 -627.6179 1327.6345
|
|
1.0 1 cp h 1.0862 377.7644 -803.4526 894.3173
|
|
1.0 1 cp np 1.3485 508.8587 -977.6914 1772.5134
|
|
1.0 1 np np 1.3121 513.0111 -873.6366 1634.3437
|
|
1.0 1 h* nh 1.0053 463.9230 -1050.8070 1284.7262
|
|
1.1 1 hi nh 1.0053 463.9230 -1050.8070 1284.7262
|
|
1.0 1 cp nh 1.3749 477.5202 -848.5592 1022.3909
|
|
1.0 1 nh np 1.3204 646.7598 -1639.8800 6799.7099
|
|
1.0 1 cp op 1.3597 547.5169 -834.0665 544.3090
|
|
1.0 1 cp sp 1.7053 364.2568 -457.7758 291.1498
|
|
1.0 1 cp o 1.3768 428.8798 -738.2351 1114.9655
|
|
1.0 1 c cp 1.5010 321.9021 -521.8208 572.1628
|
|
1.0 1 cp nn 1.3912 447.0438 -784.5346 886.1671
|
|
1.0 1 h* nn 1.0012 465.8608 -1066.2360 1496.5647
|
|
1.0 1 h+ n+ 1.0119 448.6300 -963.1917 1248.4000
|
|
1.0 1 c n+ 1.5185 293.1700 -603.7882 629.6900
|
|
1.0 1 c c- 1.5483 253.0800 -449.0300 457.3200
|
|
1.0 1 c- o- 1.2339 711.3500 -1543.9000 1858.6000
|
|
1.0 1 c- h 1.1331 241.0600 -574.7800 853.7500
|
|
1.0 1 c+ nr 1.3834 380.4600 -814.4300 1153.3000
|
|
1.0 1 h* nr 1.0023 462.3900 -1044.6000 1468.7000
|
|
1.0 1 c nr 1.4695 340.2400 -589.4800 854.5300
|
|
1.1 1 nr cr 1.3200 388.0000 0.0000 0.0000
|
|
1.1 1 n= cr 1.2600 560.0000 0.0000 0.0000
|
|
2.0 3 n=1 cr 1.2600 560.0000 0.0000 0.0000
|
|
2.0 3 n=2 cr 1.2600 560.0000 0.0000 0.0000
|
|
1.1 1 n= c 1.4750 336.0000 0.0000 0.0000
|
|
2.0 3 n=1 c 1.4750 336.0000 0.0000 0.0000
|
|
2.0 3 n=2 c 1.4750 336.0000 0.0000 0.0000
|
|
1.1 3 h* o* 0.9700 563.2800 -1428.2200 1902.1200
|
|
|
|
|
|
|
|
#quartic_angle cff91
|
|
|
|
> Delta = Theta - Theta0
|
|
> E = K2 * Delta^2 + K3 * Delta^3 + K4 * Delta^4
|
|
|
|
!Ver Ref I J K Theta0 K2 K3 K4
|
|
!---- --- ---- ---- ---- -------- ------- -------- --------
|
|
1.0 1 h c h 107.6600 39.6410 -12.9210 -2.4318
|
|
1.0 1 c c h 110.7700 41.4530 -10.6040 5.1290
|
|
1.0 1 c c c 112.6700 39.5160 -7.4430 -9.5583
|
|
1.0 1 c c= c= 126.2600 43.8250 -27.7266 1.0056
|
|
2.0 3 c c= c=1 126.2600 43.8250 -27.7266 1.0056
|
|
2.0 3 c c= c=2 126.2600 43.8250 -27.7266 1.0056
|
|
2.0 3 c c=1 c= 126.2600 43.8250 -27.7266 1.0056
|
|
2.0 3 c c=1 c=1 126.2600 43.8250 -27.7266 1.0056
|
|
2.0 3 c c=1 c=2 126.2600 43.8250 -27.7266 1.0056
|
|
2.0 3 c c=2 c= 126.2600 43.8250 -27.7266 1.0056
|
|
2.0 3 c c=2 c=1 126.2600 43.8250 -27.7266 1.0056
|
|
2.0 3 c c=2 c=2 126.2600 43.8250 -27.7266 1.0056
|
|
1.0 1 c= c= h 124.8800 35.2766 -17.7740 -1.6215
|
|
2.0 3 c=1 c= h 124.8800 35.2766 -17.7740 -1.6215
|
|
2.0 3 c=2 c= h 124.8800 35.2766 -17.7740 -1.6215
|
|
2.0 3 c= c=1 h 124.8800 35.2766 -17.7740 -1.6215
|
|
2.0 3 c=1 c=1 h 124.8800 35.2766 -17.7740 -1.6215
|
|
2.0 3 c=2 c=1 h 124.8800 35.2766 -17.7740 -1.6215
|
|
2.0 3 c= c=2 h 124.8800 35.2766 -17.7740 -1.6215
|
|
2.0 3 c=1 c=2 h 124.8800 35.2766 -17.7740 -1.6215
|
|
2.0 3 c=2 c=2 h 124.8800 35.2766 -17.7740 -1.6215
|
|
1.0 1 c c= h 117.2700 30.0944 -8.0826 -8.6781
|
|
2.0 3 c c=1 h 117.2700 30.0944 -8.0826 -8.6781
|
|
2.0 3 c c=2 h 117.2700 30.0944 -8.0826 -8.6781
|
|
1.0 1 c c c= 111.7600 45.7026 -10.6396 -9.9121
|
|
2.0 3 c c c=1 111.7600 45.7026 -10.6396 -9.9121
|
|
2.0 3 c c c=2 111.7600 45.7026 -10.6396 -9.9121
|
|
1.0 1 c= c h 110.0600 41.2784 -14.2963 5.2229
|
|
2.0 3 c=1 c h 110.0600 41.2784 -14.2963 5.2229
|
|
2.0 3 c=2 c h 110.0600 41.2784 -14.2963 5.2229
|
|
1.0 1 h c= h 115.4900 29.6363 -12.4853 -6.2218
|
|
2.0 3 h c=1 h 115.4900 29.6363 -12.4853 -6.2218
|
|
2.0 3 h c=2 h 115.4900 29.6363 -12.4853 -6.2218
|
|
1.0 1 c c= c 121.0100 29.2704 -10.1175 -6.7906
|
|
2.0 3 c c=1 c 121.0100 29.2704 -10.1175 -6.7906
|
|
2.0 3 c c=2 c 121.0100 29.2704 -10.1175 -6.7906
|
|
1.0 1 c= c c= 113.0100 44.2251 -10.2683 -9.5886
|
|
2.0 3 c=1 c c= 113.0100 44.2251 -10.2683 -9.5886
|
|
2.0 3 c=2 c c= 113.0100 44.2251 -10.2683 -9.5886
|
|
2.0 3 c=1 c c=1 113.0100 44.2251 -10.2683 -9.5886
|
|
2.0 3 c=2 c c=2 113.0100 44.2251 -10.2683 -9.5886
|
|
2.0 3 c=1 c c=2 113.0100 44.2251 -10.2683 -9.5886
|
|
1.0 1 c o c 104.5000 35.7454 -10.0067 -6.2729
|
|
1.0 1 h c o 108.7280 58.5446 -10.8088 -12.4006
|
|
1.0 1 c c o 111.2700 54.5381 -8.3642 -13.0838
|
|
1.0 1 c o h* 105.8000 52.7061 -12.1090 -9.8681
|
|
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 c c na 111.9100 60.7147 -13.3366 -13.0785
|
|
1.0 1 h c na 110.6204 51.3137 -6.7198 -2.6003
|
|
1.0 1 c s h 96.8479 56.7336 14.2713 0.0000
|
|
1.0 1 c c s 112.5642 47.0276 -10.6790 -10.1687
|
|
1.0 1 h c s 107.8522 51.4949 -13.5270 7.0260
|
|
1.0 1 c s c 97.5000 57.6938 -5.0559 -11.8206
|
|
1.0 1 c s s 100.3000 57.2900 -6.5301 -11.8204
|
|
1.0 1 s c s 111.5000 27.9677 0.0000 0.0000
|
|
1.0 1 h s s 97.2876 54.4281 0.0000 0.0000
|
|
1.0 1 h s h 94.3711 54.9676 0.0000 0.0000
|
|
1.0 4 c c c* 108.4000 43.9594 -8.3924 -9.3379
|
|
1.0 4 c* c h 107.8594 38.0833 -17.5074 0.0000
|
|
1.0 4 c c* h 106.2000 27.4878 -1.9350 14.5545
|
|
1.0 4 c c* o' 119.3000 65.1016 -17.9766 0.0000
|
|
1.0 4 h c* o' 116.5000 59.6420 -21.9179 0.0000
|
|
1.0 4 c c* c 110.5884 34.6214 -7.0939 -7.4032
|
|
1.0 4 h c* h 108.6000 40.0764 -6.8139 -8.4349
|
|
1.0 4 o c* o' 118.9855 98.6813 -22.2485 10.3673
|
|
1.0 4 c c* o 100.3182 38.8631 -3.8323 -7.9802
|
|
1.0 4 c* o h* 111.2537 53.5303 -11.8454 -11.5405
|
|
1.0 4 c* c o 106.1764 74.4143 -12.6018 -48.7850
|
|
1.0 4 c o c* 102.9695 38.9739 -6.2595 -8.1710
|
|
1.0 4 h c* o 94.5209 32.3751 -0.6174 -6.5639
|
|
1.0 1 n c' o' 125.5420 92.5720 -34.4800 -11.1871
|
|
1.0 1 c c' o' 123.1451 55.5431 -17.2123 0.1348
|
|
1.0 1 c c' n 116.9257 39.4193 -10.9945 -8.7733
|
|
1.0 1 c n c' 111.0372 31.8958 -6.6942 -6.8370
|
|
1.0 1 c' n h* 117.9607 37.4964 -8.1837 0.0000
|
|
1.0 1 c n h* 113.8683 45.9271 -20.0824 0.0000
|
|
1.0 1 c' c n 100.5663 52.0966 -5.2642 -10.7045
|
|
1.0 1 c c n 114.3018 42.6589 -10.5464 -9.3243
|
|
1.0 1 h c n 108.9372 57.4010 2.9374 0.0000
|
|
1.0 1 c c c' 108.5295 51.9747 -9.4851 -10.9985
|
|
1.0 1 c' c h 107.7336 40.6099 -28.8121 0.0000
|
|
1.0 1 h c' o' 117.8326 45.9187 -22.5264 0.0000
|
|
1.0 1 h c' n 110.3935 52.1647 -18.4845 0.0000
|
|
1.0 1 h* n h* 116.9402 37.5749 -8.6676 0.0000
|
|
1.0 1 c n c 111.5635 39.6084 -8.5459 -8.5152
|
|
1.0 1 n c' n 122.5292 104.0857 -36.7315 -24.2616
|
|
1.0 1 c' n c' 121.9556 76.3105 -26.3166 -17.6944
|
|
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
|
|
1.0 1 cp np cp 111.6800 84.5159 -48.5528 0.0000
|
|
1.0 1 cp cp np 116.5100 76.6970 -35.3868 0.0000
|
|
1.0 1 h cp np 110.5500 40.8275 -13.0318 0.0000
|
|
1.0 1 np cp np 115.3800 85.4923 -6.5225 0.0000
|
|
1.0 1 cp np np 106.0400 109.1158 -42.9319 0.0000
|
|
1.0 1 cp nh h* 109.3800 47.0120 -17.3556 0.0000
|
|
1.0 1 cp nh cp 106.0100 109.7746 -9.0636 0.0000
|
|
1.0 1 cp cp nh 112.5900 78.6418 -16.3888 0.0000
|
|
1.0 1 h cp nh 109.8000 43.8408 -9.5153 0.0000
|
|
1.0 1 nh cp np 108.9100 98.8519 -5.7502 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 np nh 108.2200 119.0383 -24.2061 0.0000
|
|
1.0 1 cp op cp 103.4300 112.4497 -25.7326 0.0000
|
|
1.0 1 cp cp op 104.1700 101.3206 -17.3072 0.0000
|
|
1.0 1 h cp op 106.1700 48.0995 -9.0144 0.0000
|
|
1.0 1 np cp op 104.0100 104.4800 0.0000 0.0000
|
|
1.0 1 cp sp cp 88.2540 130.6992 -18.4789 0.0000
|
|
1.0 1 cp cp sp 105.5300 96.2006 -44.9267 0.0000
|
|
1.0 1 h cp sp 115.9800 36.7902 -13.1342 0.0000
|
|
1.0 1 np cp sp 114.2300 92.3110 -35.5956 0.0000
|
|
1.0 1 nh cp nh 105.0080 107.0693 -27.7154 0.0000
|
|
1.0 1 cp cp o 123.4200 73.6781 -21.6787 0.0000
|
|
1.0 1 cp o h* 108.1900 53.1250 -8.5016 0.0000
|
|
1.0 1 c cp cp 120.0500 44.7148 -22.7352 0.0000
|
|
1.0 1 cp c h 111.0000 44.3234 -9.4454 0.0000
|
|
1.0 1 cp cp nn 121.4584 61.0647 -21.6172 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 nn cp np 118.5414 56.9522 -7.2655 0.0000
|
|
1.0 1 h+ n+ h+ 106.1100 45.3280 -14.0474 1.9350
|
|
1.0 1 c n+ h+ 110.5100 49.2170 -12.2153 -18.9667
|
|
1.0 1 c c n+ 112.1300 66.4520 4.8694 37.7860
|
|
1.0 1 h c n+ 105.8500 72.2630 -28.1923 0.0000
|
|
1.0 1 c n+ c 109.7700 44.8220 -3.9132 0.0000
|
|
1.0 1 c- c h 109.6700 37.9190 -7.3877 -8.0694
|
|
1.0 1 c c- o- 115.0600 59.0960 -15.1430 -12.9820
|
|
1.0 1 o- c- o- 130.0100 111.2900 -52.3390 -28.1070
|
|
1.0 1 c c c- 104.4900 31.3750 -4.4023 -6.5271
|
|
1.0 1 h c- o- 112.7500 61.1530 -14.0190 -13.2380
|
|
1.0 1 c+ nr h* 119.0700 45.8110 0.0000 0.0000
|
|
1.0 1 h* nr h* 110.9100 31.0910 0.0000 0.0000
|
|
1.0 1 nr c+ nr 117.4500 83.9840 0.0000 0.0000
|
|
1.0 1 c c nr 117.3500 55.0400 0.0000 0.0000
|
|
1.0 1 h c nr 107.5000 62.6790 0.0000 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
|
|
1.1 1 cr nr h* 122.9480 40.482 -16.2028 0.0
|
|
1.1 1 n= cr nr 125.532 101.8765 -41.8094 0.0
|
|
2.0 3 n=1 cr nr 125.532 101.8765 -41.8094 0.0
|
|
2.0 3 n=2 cr nr 125.532 101.8765 -41.8094 0.0
|
|
1.1 1 nr cr nr 122.5292 104.0857 -36.7315 -24.2616
|
|
1.1 1 c n= cr 117.0900 31.6888 0.0000 0.0000
|
|
1.1 1 n= c h 107.4989 62.7484 0.0000 0.0000
|
|
2.0 3 n=1 c h 107.4989 62.7484 0.0000 0.0000
|
|
2.0 3 n=2 c h 107.4989 62.7484 0.0000 0.0000
|
|
1.1 1 c c n= 117.2847 55.4431 0.0000 0.0000
|
|
1.2 1 h* o* h* 103.7000 49.8400 -11.6000 -8.0000
|
|
1.3 1 c' c n+ 100.5663 52.0966 -5.2642 -10.7045
|
|
1.3 1 c c cp 108.4000 43.9594 -8.3924 -9.3379
|
|
1.3 1 c cp np 120.0500 44.7148 -22.7352 0.0000
|
|
1.3 1 c- c n 100.5663 52.0966 -5.2642 -10.7045
|
|
1.4 1 c o cp 102.9695 38.9739 -6.2595 -8.1710
|
|
1.5 1 cp c cp 111.0000 44.3234 -9.4454 0.0000
|
|
|
|
|
|
|
|
|
|
#bond-bond cff91
|
|
|
|
> E = K(b,b') * (R - R0) * (R' - R0')
|
|
|
|
!Ver Ref I J K K(b,b')
|
|
!---- --- ---- ---- ---- -------
|
|
1.0 1 h c h 5.3316
|
|
1.0 1 c c h 3.3872
|
|
1.0 1 c c c 0.0000
|
|
1.0 1 c c= c= 17.7913
|
|
2.0 3 c c= c=1 17.7913
|
|
2.0 3 c c= c=2 17.7913
|
|
2.0 3 c c=1 c= 17.7913
|
|
2.0 3 c c=1 c=1 17.7913
|
|
2.0 3 c c=1 c=2 17.7913
|
|
2.0 3 c c=2 c= 17.7913
|
|
2.0 3 c c=2 c=1 17.7913
|
|
2.0 3 c c=2 c=2 17.7913
|
|
1.0 1 c= c= h 10.1047
|
|
2.0 3 c=1 c= h 10.1047
|
|
2.0 3 c=2 c= h 10.1047
|
|
2.0 3 c= c=1 h 10.1047
|
|
2.0 3 c=1 c=1 h 10.1047
|
|
2.0 3 c=2 c=1 h 10.1047
|
|
2.0 3 c= c=2 h 10.1047
|
|
2.0 3 c=1 c=2 h 10.1047
|
|
2.0 3 c=2 c=2 h 10.1047
|
|
1.0 1 c c= h 3.4394
|
|
2.0 3 c c=1 h 3.4394
|
|
2.0 3 c c=2 h 3.4394
|
|
1.0 1 c c c= 7.7827
|
|
2.0 3 c c c=1 7.7827
|
|
2.0 3 c c c=2 7.7827
|
|
1.0 1 c= c h 9.9922
|
|
2.0 3 c=1 c h 9.9922
|
|
2.0 3 c=2 c h 9.9922
|
|
1.0 1 h c= h 4.8506
|
|
2.0 3 h c=1 h 4.8506
|
|
2.0 3 h c=2 h 4.8506
|
|
1.0 1 c c= c 3.3730
|
|
2.0 3 c c=1 c 3.3730
|
|
2.0 3 c c=2 c 3.3730
|
|
1.0 1 c= c c= 3.3730
|
|
2.0 3 c= c c=1 3.3730
|
|
2.0 3 c= c c=2 3.3730
|
|
2.0 3 c=1 c c=1 3.3730
|
|
2.0 3 c=2 c c=2 3.3730
|
|
2.0 3 c=1 c c=2 3.3730
|
|
1.0 1 c o c -7.1131
|
|
1.0 1 h c o 23.1979
|
|
1.0 1 c c o 11.4318
|
|
1.0 1 c o h* -9.6879
|
|
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 c c na 4.6217
|
|
1.0 1 h c na 12.4260
|
|
1.0 1 c s h -0.5700
|
|
1.0 1 c c s 10.9186
|
|
1.0 1 h c s 7.0463
|
|
1.0 1 c s c -22.3144
|
|
1.0 1 c s s -3.6612
|
|
1.0 1 s c s -22.3144
|
|
1.0 1 h s s -0.0556
|
|
1.0 1 h s h -0.9847
|
|
1.0 4 c c c* 16.1683
|
|
1.0 4 c* c h 2.2522
|
|
1.0 4 c c* h -6.8198
|
|
1.0 4 c c* o' 77.5201
|
|
1.0 4 h c* o' 72.7273
|
|
1.0 4 c c* c -7.1992
|
|
1.0 4 h c* h -1.1646
|
|
1.0 4 o c* o' 210.1813
|
|
1.0 4 c c* o 19.1069
|
|
1.0 4 c* o h* -6.2138
|
|
1.0 4 c* c o 6.2211
|
|
1.0 4 c o c* 26.1360
|
|
1.0 4 h c* o 33.1111
|
|
1.0 1 n c' o' 138.4954
|
|
1.0 1 c c' o' 46.0685
|
|
1.0 1 c c' n -6.4788
|
|
1.0 1 c n c' 12.1186
|
|
1.0 1 c' n h* -4.3126
|
|
1.0 1 c n h* -3.4710
|
|
1.0 1 c' c n -3.8353
|
|
1.0 1 c c n 3.5446
|
|
1.0 1 h c n 15.2994
|
|
1.0 1 c c c' 5.4199
|
|
1.0 1 c' c h 0.7115
|
|
1.0 1 h c' o' 42.1741
|
|
1.0 1 h c' n 2.8000
|
|
1.0 1 h* n h* -0.5655
|
|
1.0 1 c n c -1.4980
|
|
1.0 1 n c' n 25.9530
|
|
1.0 1 c' n c' 25.9530
|
|
1.0 1 cp cp cp 68.2856
|
|
1.0 1 cp cp h 1.0795
|
|
1.0 1 cp np cp 125.0057
|
|
1.0 1 cp cp np 104.8601
|
|
1.0 1 h cp np 11.4027
|
|
1.0 1 np cp np 125.0057
|
|
1.0 1 cp np np 140.0177
|
|
1.0 1 cp nh h* 0.5187
|
|
1.1 1 cp nh hi 0.5187
|
|
1.0 1 cp nh cp 97.2420
|
|
1.0 1 cp cp nh 70.0451
|
|
1.0 1 h cp nh 0.8510
|
|
1.0 1 nh cp np 124.5049
|
|
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 np nh 94.4808
|
|
1.0 1 cp op cp 109.9080
|
|
1.0 1 cp cp op 80.0290
|
|
1.0 1 h cp op 2.1806
|
|
1.0 1 np cp op 139.6091
|
|
1.0 1 cp sp cp 4.0747
|
|
1.0 1 cp cp sp 72.5954
|
|
1.0 1 h cp sp -1.0209
|
|
1.0 1 np cp sp 123.7272
|
|
1.0 1 nh cp nh 97.2420
|
|
1.0 1 cp cp o 48.4754
|
|
1.0 1 cp o h* 20.6577
|
|
1.0 1 c cp cp 12.0676
|
|
1.0 1 cp c h 2.9168
|
|
1.0 1 cp cp nn 46.9513
|
|
1.0 1 cp nn h* 4.5393
|
|
1.0 1 h* nn h* -9.9447
|
|
1.0 1 nn cp np 99.2160
|
|
1.0 1 h+ n+ h+ 2.8266
|
|
1.0 1 c n+ h+ 8.6951
|
|
1.0 1 c c n+ 16.4280
|
|
1.0 1 h c n+ -1.4797
|
|
1.0 1 c n+ c 14.9590
|
|
1.0 1 c- c h -1.1701
|
|
1.0 1 c c- o- 57.8750
|
|
1.0 1 o- c- o- 166.5900
|
|
1.0 1 c c c- 16.4650
|
|
1.0 1 h c- o- 55.5960
|
|
1.0 1 c+ nr h* 15.7970
|
|
1.0 1 h* nr h* 1.4574
|
|
1.0 1 nr c+ nr 88.8170
|
|
1.0 1 c c nr 22.7100
|
|
1.0 1 h c nr 5.6638
|
|
1.0 1 c nr c+ 48.6960
|
|
1.0 1 c nr h* 12.5630
|
|
1.1 1 c c n= 22.7100
|
|
2.0 3 c c n=1 22.7100
|
|
2.0 3 c c n=2 22.7100
|
|
1.1 1 h c n= 5.6638
|
|
2.0 3 h c n=1 5.6638
|
|
2.0 3 h c n=2 5.6638
|
|
1.1 1 c n= cr 48.6960
|
|
1.1 1 cr nr h* 0.00000
|
|
1.1 1 n= cr nr 116.9445
|
|
2.0 3 n=1 cr nr 116.9445
|
|
2.0 3 n=2 cr nr 116.9445
|
|
1.1 1 nr cr nr 25.9530
|
|
1.2 1 h* o* h* -9.5000
|
|
1.3 1 c' c n+ 0.0000
|
|
1.3 1 c c cp 0.0000
|
|
1.3 1 c cp np 0.0000
|
|
1.3 1 c- c n 0.0000
|
|
|
|
|
|
|
|
|
|
|
|
#bond-angle cff91
|
|
|
|
> E = K * (R - R0) * (Theta - Theta0)
|
|
|
|
!Ver Ref I J K K(b,theta) K(b',theta)
|
|
!---- --- ---- ---- ---- ---------- -----------
|
|
1.0 1 h c h 18.1030
|
|
1.0 1 c c h 20.7540 11.4210
|
|
1.0 1 c c c 8.0160
|
|
1.0 1 c c= c= 31.5885 24.2252
|
|
2.0 3 c c= c=1 31.5885 24.2252
|
|
2.0 3 c c= c=2 31.5885 24.2252
|
|
2.0 3 c c=1 c= 31.5885 24.2252
|
|
2.0 3 c c=1 c=1 31.5885 24.2252
|
|
2.0 3 c c=1 c=2 31.5885 24.2252
|
|
2.0 3 c c=2 c= 31.5885 24.2252
|
|
2.0 3 c c=2 c=1 31.5885 24.2252
|
|
2.0 3 c c=2 c=2 31.5885 24.2252
|
|
1.0 1 c= c= h 23.3588 19.0592
|
|
2.0 3 c=1 c= h 23.3588 19.0592
|
|
2.0 3 c=2 c= h 23.3588 19.0592
|
|
2.0 3 c= c=1 h 23.3588 19.0592
|
|
2.0 3 c=1 c=1 h 23.3588 19.0592
|
|
2.0 3 c=2 c=1 h 23.3588 19.0592
|
|
2.0 3 c= c=2 h 23.3588 19.0592
|
|
2.0 3 c=1 c=2 h 23.3588 19.0592
|
|
2.0 3 c=2 c=2 h 23.3588 19.0592
|
|
1.0 1 c c= h 17.6452 15.3492
|
|
2.0 3 c c=1 h 17.6452 15.3492
|
|
2.0 3 c c=2 h 17.6452 15.3492
|
|
1.0 1 c c c= 15.9818 18.9779
|
|
2.0 3 c c c=1 15.9818 18.9779
|
|
2.0 3 c c c=2 15.9818 18.9779
|
|
1.0 1 c= c h 20.8767 14.2741
|
|
2.0 3 c=1 c h 20.8767 14.2741
|
|
2.0 3 c=2 c h 20.8767 14.2741
|
|
1.0 1 h c= h 17.9795
|
|
2.0 3 h c=1 h 17.9795
|
|
2.0 3 h c=2 h 17.9795
|
|
1.0 1 c c= c 4.9578
|
|
2.0 3 c c=1 c 4.9578
|
|
2.0 3 c c=2 c 4.9578
|
|
1.0 1 c= c c= 8.2266
|
|
2.0 3 c= c c=1 8.2266 8.2266
|
|
2.0 3 c= c c=2 8.2266 8.2266
|
|
2.0 3 c=1 c c=1 8.2266
|
|
2.0 3 c=2 c c=2 8.2266
|
|
2.0 3 c=1 c c=2 8.2266 8.2266
|
|
1.0 1 c o c -2.8112
|
|
1.0 1 h c o 4.6189 55.3270
|
|
1.0 1 c c o 2.6868 20.4033
|
|
1.0 1 c o h* 28.5800 18.9277
|
|
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 c c na 6.0876 16.5702
|
|
1.0 1 h c na 13.4582 42.4332
|
|
1.0 1 c s h 10.7325 5.1221
|
|
1.0 1 c c s -3.5621 22.3865
|
|
1.0 1 h c s 9.3225 44.9874
|
|
1.0 1 c s c -13.0015
|
|
1.0 1 c s s -5.3481 13.1766
|
|
1.0 1 s c s -20.1517
|
|
1.0 1 h s s -4.4794 15.8741
|
|
1.0 1 h s h 7.8128
|
|
1.0 4 c c c* 17.6996 13.7504
|
|
1.0 4 c* c h 15.5988 14.6287
|
|
1.0 4 c c* h 10.1404 4.8798
|
|
1.0 4 c c* o' 31.8455 46.6613
|
|
1.0 4 h c* o' 12.4733 63.9355
|
|
1.0 4 c c* c 13.7595
|
|
1.0 4 h c* h 9.2776
|
|
1.0 4 o c* o' 57.0987 79.4497
|
|
1.0 4 c c* o 1.3435 4.6978
|
|
1.0 4 c* o h* 29.8208 22.5219
|
|
1.0 4 c* c o -12.1485 6.5577
|
|
1.0 4 c o c* -16.6748 21.5366
|
|
1.0 4 h c* o 7.7210 19.8871
|
|
1.0 1 n c' o' 62.7124 52.4045
|
|
1.0 1 c c' o' 34.9982 37.1298
|
|
1.0 1 c c' n 25.3712 6.0803
|
|
1.0 1 c n c' 3.7812 14.8633
|
|
1.0 1 c' n h* 29.5743 10.8422
|
|
1.0 1 c n h* 11.8828 5.9339
|
|
1.0 1 c' c n -5.1640 17.3942
|
|
1.0 1 c c n -5.4790 4.6031
|
|
1.0 1 h c n 10.6917 34.8907
|
|
1.0 1 c c c' 18.1678 15.8758
|
|
1.0 1 c' c h 12.4632 9.1765
|
|
1.0 1 h c' o' 15.2461 49.0551
|
|
1.0 1 h c' n 22.3253 31.3099
|
|
1.0 1 h* n h* 19.8125
|
|
1.0 1 c n c -2.0497
|
|
1.0 1 n c' n 68.0739
|
|
1.0 1 c' n c' 20.0533
|
|
1.0 1 cp cp cp 28.8708
|
|
1.0 1 cp cp h 20.0033 24.2183
|
|
1.0 1 cp np cp 111.2194
|
|
1.0 1 cp cp np 42.9246 93.4857
|
|
1.0 1 h cp np 19.5506 39.7430
|
|
1.0 1 np cp np 88.0095
|
|
1.0 1 cp np np 125.6977 126.6400
|
|
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 cp 113.4930
|
|
1.0 1 cp cp nh 64.0522 87.1000
|
|
1.0 1 h cp nh 20.9885 28.2335
|
|
1.0 1 nh cp np 105.2357 135.8199
|
|
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 np nh 139.9650 204.4943
|
|
1.0 1 cp op cp 222.4125
|
|
1.0 1 cp cp op 97.6770 187.8282
|
|
1.0 1 h cp op 18.9548 46.0338
|
|
1.0 1 np cp op 157.6130 201.2784
|
|
1.0 1 cp sp cp 187.8084
|
|
1.0 1 cp cp sp 98.2635 135.6617
|
|
1.0 1 h cp sp 19.9829 21.5045
|
|
1.0 1 np cp sp 158.8190 146.3903
|
|
1.0 1 nh cp nh 143.5717
|
|
1.0 1 cp cp o 58.4790 107.6806
|
|
1.0 1 cp o h* 53.8614 23.9224
|
|
1.0 1 c cp cp 47.0579 31.0771
|
|
1.0 1 cp c h 26.4608 11.7717
|
|
1.0 1 cp cp nn 39.4040 73.6548
|
|
1.0 1 cp nn h* 38.5704 16.5524
|
|
1.0 1 h* nn h* 17.1597
|
|
1.0 1 nn cp np 78.2291 53.0190
|
|
1.0 1 h+ n+ h+ 10.1080
|
|
1.0 1 c n+ h+ 27.8810 6.2182
|
|
1.0 1 c c n+ 14.0620 49.7730
|
|
1.0 1 h c n+ 15.8820 50.0180
|
|
1.0 1 c n+ c 23.0930
|
|
1.0 1 c- c h 11.8650 14.9650
|
|
1.0 1 c c- o- 51.5840 62.0560
|
|
1.0 1 o- c- o- 73.3500
|
|
1.0 1 c c c- 23.0840 19.1590
|
|
1.0 1 h c- o- 36.5860 60.2920
|
|
1.0 1 c+ nr h* 27.0330 7.9962
|
|
1.0 1 h* nr h* 8.4895
|
|
1.0 1 nr c+ nr 60.9880
|
|
1.0 1 c c nr 19.2440 59.4220
|
|
1.0 1 h c nr 6.4066 46.3730
|
|
1.0 1 c nr c+ 5.7957 39.5260
|
|
1.0 1 c nr h* 18.4860 7.8369
|
|
1.1 1 c c n= 19.2440 59.4220
|
|
2.0 3 c c n=1 19.2440 59.4220
|
|
2.0 3 c c n=2 19.2440 59.4220
|
|
1.1 1 h c n= 6.4066 46.3730
|
|
2.0 3 h c n=1 6.4066 46.3730
|
|
2.0 3 h c n=2 6.4066 46.3730
|
|
1.1 1 c n= cr 5.7957 39.5260
|
|
2.0 3 c n=1 cr 5.7957 39.5260
|
|
2.0 3 c n=2 cr 5.7957 39.5260
|
|
1.1 1 cr nr h* 24.8312 15.0778
|
|
1.1 1 n= cr nr 76.1093 72.8758
|
|
2.0 3 n=1 cr nr 76.1093 72.8758
|
|
2.0 3 n=2 cr nr 76.1093 72.8758
|
|
1.1 1 nr cr nr 68.0739
|
|
1.2 1 h* o* h* 22.3500
|
|
1.3 1 c' c n+ 0.0000 0.0000
|
|
1.3 1 c c cp 0.0000 0.0000
|
|
1.3 1 c cp np 0.0000 0.0000
|
|
1.3 1 c- c n 0.0000 0.0000
|
|
|
|
|
|
|
|
#torsion_3 cff91
|
|
|
|
> E = SUM(n=1,3) { V(n) * [ 1 - cos(n*Phi - Phi0(n)) ] }
|
|
|
|
!Ver Ref I J K L V1 Phi0 V2 Phi0 V3 Phi0
|
|
!---- --- ---- ---- ---- ---- ------- ------ ------- ------ ------- ------
|
|
1.0 1 h c c h -0.2432 0.0 0.0617 0.0 -0.1383 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 c 0.1223 0.0 0.0514 0.0 -0.2230 0.0
|
|
1.0 1 c c= c= c 0.0860 0.0 5.1995 0.0 0.0000 0.0
|
|
2.0 3 c c= c=1 c 0.0860 0.0 5.1995 0.0 0.0000 0.0
|
|
2.0 3 c c= c=2 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
|
|
2.0 3 c c= c=1 h 0.0000 0.0 5.2097 0.0 0.0000 0.0
|
|
2.0 3 c c= c=2 h 0.0000 0.0 5.2097 0.0 0.0000 0.0
|
|
2.0 3 c c=1 c= h 0.0000 0.0 5.2097 0.0 0.0000 0.0
|
|
2.0 3 c c=2 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
|
|
2.0 3 h c= c=1 h 0.0000 0.0 4.8974 0.0 0.0000 0.0
|
|
2.0 3 h c= c=2 h 0.0000 0.0 4.8974 0.0 0.0000 0.0
|
|
1.0 1 c c c= c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
|
|
2.0 3 c c c= c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
|
|
2.0 3 c c c= c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
|
|
2.0 3 c c c=1 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
|
|
2.0 3 c c c=1 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
|
|
2.0 3 c c c=1 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
|
|
2.0 3 c c c=2 c= 0.2433 0.0 0.0000 0.0 0.1040 0.0
|
|
2.0 3 c c c=2 c=1 0.2433 0.0 0.0000 0.0 0.1040 0.0
|
|
2.0 3 c c c=2 c=2 0.2433 0.0 0.0000 0.0 0.1040 0.0
|
|
1.0 1 h c c= c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
|
|
2.0 3 h c c= c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
|
|
2.0 3 h c c= c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
|
|
2.0 3 h c c=1 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
|
|
2.0 3 h c c=1 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
|
|
2.0 3 h c c=1 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
|
|
2.0 3 h c c=2 c= 0.1143 0.0 0.0000 0.0 0.1854 0.0
|
|
2.0 3 h c c=2 c=1 0.1143 0.0 0.0000 0.0 0.1854 0.0
|
|
2.0 3 h c c=2 c=2 0.1143 0.0 0.0000 0.0 0.1854 0.0
|
|
1.0 1 c c c= h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
|
|
2.0 3 c c c=1 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
|
|
2.0 3 c c c=2 h -0.2433 0.0 0.0000 0.0 -0.3281 0.0
|
|
1.0 1 h c c= h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
|
|
2.0 3 h c c=1 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
|
|
2.0 3 h c c=2 h -0.1143 0.0 0.0000 0.0 -0.1349 0.0
|
|
1.0 1 c c c c= 0.0883 0.0 0.0000 0.0 -0.0198 0.0
|
|
2.0 3 c c c c=1 0.0883 0.0 0.0000 0.0 -0.0198 0.0
|
|
2.0 3 c c c c=2 0.0883 0.0 0.0000 0.0 -0.0198 0.0
|
|
1.0 1 c= c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
|
|
2.0 3 c=1 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
|
|
2.0 3 c=2 c c h 0.0000 0.0 0.0000 0.0 -0.1166 0.0
|
|
1.0 1 h c c= c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
|
|
2.0 3 h c c=1 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
|
|
2.0 3 h c c=2 c -0.1143 0.0 0.0000 0.0 -0.1682 0.0
|
|
1.0 1 c c c= c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
|
|
2.0 3 c c c=1 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
|
|
2.0 3 c c c=2 c -0.0871 0.0 0.0619 0.0 -0.7371 0.0
|
|
1.0 1 c= c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c= c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c= c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c= c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c= c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c= c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c= c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c= c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c= c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=1 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=1 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=1 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=1 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=1 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=1 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=1 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=1 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=1 c c=2 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=2 c c= c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=2 c c=1 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=2 c c=2 c= 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=2 c c= c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=2 c c=1 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=2 c c=2 c=1 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=2 c c= c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=2 c c=1 c=2 0.0025 0.0 0.0000 0.0 0.0173 0.0
|
|
2.0 3 c=2 c c=2 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
|
|
2.0 3 c=1 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
|
|
2.0 3 c=2 c c= h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
|
|
2.0 3 c= c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
|
|
2.0 3 c=1 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
|
|
2.0 3 c=2 c c=1 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
|
|
2.0 3 c= c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
|
|
2.0 3 c=1 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
|
|
2.0 3 c=2 c c=2 h 0.0025 0.0 0.0000 0.0 -0.2911 0.0
|
|
1.0 1 c= c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0
|
|
2.0 3 c=1 c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0
|
|
2.0 3 c=2 c c c= 0.0000 0.0 0.0000 0.0 -0.3160 0.0
|
|
2.0 3 c=1 c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0
|
|
2.0 3 c=2 c c c=1 0.0000 0.0 0.0000 0.0 -0.3160 0.0
|
|
2.0 3 c=2 c c c=2 0.0000 0.0 0.0000 0.0 -0.3160 0.0
|
|
1.0 1 h c o c 0.5302 0.0 0.0000 0.0 -0.2836 0.0
|
|
1.0 1 c c o c -0.5203 0.0 -0.3028 0.0 -0.3450 0.0
|
|
1.0 1 h c c o -0.1435 0.0 0.2530 0.0 -0.0905 0.0
|
|
1.0 1 c c c o 0.7137 0.0 0.2660 0.0 -0.2545 0.0
|
|
1.0 1 o c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0
|
|
1.0 1 h c o h* 0.1863 0.0 -0.4338 0.0 -0.2121 0.0
|
|
1.0 1 c c o h* -0.6732 0.0 -0.4778 0.0 -0.1670 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 na h* -1.1506 0.0 -0.6344 0.0 -0.1845 0.0
|
|
1.0 1 c c na c -0.1406 0.0 0.4168 0.0 0.0150 0.0
|
|
1.0 1 h c c na -0.2428 0.0 0.4065 0.0 -0.3079 0.0
|
|
1.0 1 c c c na 0.1764 0.0 0.1766 0.0 -0.5206 0.0
|
|
1.0 1 na c c na 0.3805 0.0 0.3547 0.0 -0.1102 0.0
|
|
1.0 1 c c s h -0.4871 0.0 -0.4514 0.0 -0.1428 0.0
|
|
1.0 1 h c s h -0.5374 0.0 -0.5091 0.0 -0.1361 0.0
|
|
1.0 1 s c c s -1.2002 0.0 -1.2999 0.0 -0.1626 0.0
|
|
1.0 1 h c c s -0.2078 0.0 -0.1060 0.0 -0.3595 0.0
|
|
1.0 1 c c s c -0.5073 0.0 0.0155 0.0 -0.0671 0.0
|
|
1.0 1 h c s c -0.3338 0.0 -0.0684 0.0 -0.1706 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 c s s -0.6269 0.0 -0.9598 0.0 -0.4957 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 c c c s -0.7017 0.0 0.0201 0.0 0.1040 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
|
|
1.0 1 s c s h -0.0591 0.0 -0.6235 0.0 -0.0788 0.0
|
|
1.0 4 c c c c* 0.0929 0.0 0.0689 0.0 -0.2466 0.0
|
|
1.0 4 c* c c h -0.1569 0.0 -0.2030 0.0 -0.1599 0.0
|
|
1.0 4 c c c* h 0.3055 0.0 0.6703 0.0 -0.2816 0.0
|
|
1.0 4 c c c* o' 0.6989 0.0 1.2089 0.0 -0.0445 0.0
|
|
1.0 4 h c c* h -0.5265 0.0 0.3627 0.0 -0.1792 0.0
|
|
1.0 4 h c c* o' -0.9975 0.0 0.9060 0.0 -0.0195 0.0
|
|
1.0 4 c c c* c 0.2904 0.0 1.0177 0.0 -0.1085 0.0
|
|
1.0 4 h c c* c -0.4768 0.0 0.6051 0.0 -0.1205 0.0
|
|
1.0 4 c* c c c* -1.2352 0.0 -0.2551 0.0 -0.1335 0.0
|
|
1.0 4 h c c* o -0.6359 0.0 1.4807 0.0 -0.0438 0.0
|
|
1.0 4 o' c* o h* -2.7332 0.0 2.9646 0.0 -0.0155 0.0
|
|
1.0 4 c c* o h* -2.9126 0.0 1.0199 0.0 -0.2077 0.0
|
|
1.0 4 o c c* o' 0.6444 0.0 0.7897 0.0 1.0604 0.0
|
|
1.0 4 o' c* o c 0.8905 0.0 3.2644 0.0 0.2646 0.0
|
|
1.0 4 h c o c* 0.9513 0.0 0.1155 0.0 0.0720 0.0
|
|
1.0 4 c c* o c -2.5594 0.0 2.2013 0.0 0.0325 0.0
|
|
1.0 4 c c c* o 1.8341 0.0 2.0603 0.0 -0.0195 0.0
|
|
1.0 4 c c o c* 0.1302 0.0 -0.3250 0.0 0.1134 0.0
|
|
1.0 4 h c* o c -0.9993 0.0 0.2131 0.0 -0.4274 0.0
|
|
1.0 4 c* c o c* -1.8534 0.0 0.1981 0.0 0.2423 0.0
|
|
1.0 4 o c c* h -0.0390 0.0 1.4052 0.0 0.0757 0.0
|
|
1.0 4 h c* o h* -1.4540 0.0 0.8387 0.0 -0.4912 0.0
|
|
1.0 4 c* c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0
|
|
1.0 1 o' c' n c 0.8297 0.0 3.7234 0.0 -0.0495 0.0
|
|
1.0 1 o' c' n h* -1.6938 0.0 2.7386 0.0 -0.3360 0.0
|
|
1.0 1 c c' n c -0.7532 0.0 2.7392 0.0 0.0907 0.0
|
|
1.0 1 c c' n h* -0.8236 0.0 2.1467 0.0 -0.2142 0.0
|
|
1.0 1 h c c' o' -0.1804 0.0 0.0012 0.0 0.0371 0.0
|
|
1.0 1 h c c' n 0.1693 0.0 -0.0090 0.0 -0.0687 0.0
|
|
1.0 1 c' c n c' -0.0688 0.0 0.0762 0.0 -0.0618 0.0
|
|
1.0 1 c c n c' 0.0143 0.0 -0.0132 0.0 0.0091 0.0
|
|
1.0 1 h c n c' 0.0219 0.0 -0.0260 0.0 0.0714 0.0
|
|
1.0 1 c' c n h* 0.0546 0.0 0.0756 0.0 0.0728 0.0
|
|
1.0 1 c c n h* -0.0483 0.0 -0.0077 0.0 -0.0014 0.0
|
|
1.0 1 h c n h* -0.0148 0.0 -0.0791 0.0 -0.0148 0.0
|
|
1.0 1 n c c' o' 0.0899 0.0 0.1220 0.0 0.0905 0.0
|
|
1.0 1 n c c' n -0.0892 0.0 0.1259 0.0 -0.0884 0.0
|
|
1.0 1 c c c' o' 0.0442 0.0 0.0292 0.0 0.0562 0.0
|
|
1.0 1 c c c' n -0.0368 0.0 0.0389 0.0 -0.0529 0.0
|
|
1.0 1 h c c n -0.0228 0.0 0.0280 0.0 -0.1863 0.0
|
|
1.0 1 c' c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0
|
|
1.0 1 h c' n c 0.3345 0.0 2.5838 0.0 -0.4006 0.0
|
|
1.0 1 h c' n h* -0.0078 0.0 2.6186 0.0 -0.0900 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 c' 0.0972 0.0 0.0722 0.0 -0.2581 0.0
|
|
1.0 1 c c n c -0.0017 0.0 -0.0072 0.0 0.0008 0.0
|
|
1.0 1 h c n c 0.0406 0.0 0.0354 0.0 -0.1649 0.0
|
|
1.0 1 c' c c c' 0.0972 0.0 0.0722 0.0 -0.2581 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 n c -0.0036 0.0 0.0049 0.0 0.0039 0.0
|
|
1.0 1 n c' n h* -0.7358 0.0 0.4643 0.0 -1.1098 0.0
|
|
1.0 1 o' c' n c' -0.4066 0.0 1.2513 0.0 -0.7507 0.0
|
|
1.0 1 h c' n c' 0.1907 0.0 1.1212 0.0 0.0426 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
|
|
1.0 1 h cp cp h 0.0000 0.0 1.8769 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 h cp np cp 0.0000 0.0 5.6183 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 h cp cp np 0.0000 0.0 3.6689 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 np cp cp np 0.0000 0.0 8.8338 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
|
|
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 np 0.0000 0.0 6.3346 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 h cp nh h* 0.0000 0.0 1.3342 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 h cp nh cp 0.0000 0.0 3.7848 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 h cp cp nh 0.0000 0.0 3.0202 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 nh cp np cp 0.0000 0.0 9.7830 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 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 cp nh np 0.0000 0.0 10.7803 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 cp cp np nh 0.0000 0.0 5.1942 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 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 cp cp cp op 0.0000 0.0 10.6923 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
|
|
1.0 1 np cp op cp 0.0000 0.0 30.4292 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 np cp cp op 0.0000 0.0 9.7415 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 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 cp cp cp sp 0.0000 0.0 9.2097 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 np cp sp cp 0.0000 0.0 21.1715 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 np cp cp sp 0.0000 0.0 8.5974 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
|
|
1.0 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 nh cp cp nh 0.0000 0.0 12.7748 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
|
|
1.0 1 h cp cp o 0.0000 0.0 1.7234 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
|
|
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
|
|
1.0 1 h c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
|
|
1.0 1 cp cp cp nn 0.0000 0.0 5.3826 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 cp cp nn h* 0.0000 0.0 1.2190 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 nn h* 0.0000 0.0 2.0184 0.0 0.0000 0.0
|
|
1.0 1 c c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
|
|
1.0 1 h c n+ h+ -0.2458 0.0 -0.2789 0.0 -0.0294 0.0
|
|
1.0 1 c c c n+ -1.9394 0.0 0.0086 0.0 0.2775 0.0
|
|
1.0 1 h c c n+ -0.2179 0.0 -0.4127 0.0 -0.1252 0.0
|
|
1.0 1 h c n+ c 0.3624 0.0 0.1012 0.0 -0.2486 0.0
|
|
1.0 1 c c n+ c 0.7077 0.0 -0.3744 0.0 -0.1914 0.0
|
|
1.0 1 h c c- o- -2.5999 0.0 1.0488 0.0 -0.2089 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 h -1.2767 0.0 0.5949 0.0 0.2379 0.0
|
|
1.0 1 c c c- o- 1.7311 0.0 1.8510 0.0 -0.1933 0.0
|
|
1.0 1 nr c+ nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0
|
|
1.0 1 h c c nr -0.5336 0.0 -0.0444 0.0 -0.1432 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 nr c+ nr c -0.6197 0.0 3.0539 0.0 0.1861 0.0
|
|
1.1 1 h c n= cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
|
|
2.0 3 h c n=1 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
|
|
2.0 3 h c n=2 cr 0.5865 0.0 -0.5482 0.0 -0.2767 0.0
|
|
1.1 1 c n= cr nr -7.3589 0.0 0.4643 0.0 -0.1098 0.0
|
|
2.0 3 c n=1 cr nr -7.3589 0.0 0.4643 0.0 -0.1098 0.0
|
|
2.0 3 c n=2 cr nr -7.3589 0.0 0.4643 0.0 -0.1098 0.0
|
|
1.1 1 c c n= cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
|
|
2.0 3 c c n=1 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
|
|
2.0 3 c c n=2 cr 0.0143 0.0 -0.0132 0.0 0.0091 0.0
|
|
1.1 1 h c c n= -0.0228 0.0 0.0280 0.0 -0.1863 0.0
|
|
2.0 3 h c c n=1 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
|
|
2.0 3 h c c n=2 -0.0228 0.0 0.0280 0.0 -0.1863 0.0
|
|
1.1 1 h* nr cr n= -0.7358 0.0 0.4643 0.0 -1.1098 0.0
|
|
2.0 3 h* nr cr n=1 -0.7358 0.0 0.4643 0.0 -1.1098 0.0
|
|
2.0 3 h* nr cr n=2 -0.7358 0.0 0.4643 0.0 -1.1098 0.0
|
|
1.1 1 n= c c c 0.0972 0.0 0.0722 0.0 -0.2581 0.0
|
|
2.0 3 n=1 c c c 0.0972 0.0 0.0722 0.0 -0.2581 0.0
|
|
2.0 3 n=2 c c c 0.0972 0.0 0.0722 0.0 -0.2581 0.0
|
|
1.1 1 nr cr nr h* -7.2378 0.0 1.9150 0.0 0.1436 0.0
|
|
1.3 1 c' c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
|
|
1.3 4 c* c n+ h+ -0.8792 0.0 -0.5978 0.0 -0.3242 0.0
|
|
1.3 1 n+ c c' o' 0.0899 0.0 0.1220 0.0 0.0905 0.0
|
|
1.3 1 n c c o -0.1820 0.0 -0.1084 0.0 -0.7047 0.0
|
|
1.3 1 cp c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
|
|
1.3 1 cp c c h -0.0228 0.0 0.0280 0.0 -0.1863 0.0
|
|
1.3 1 c' c c cp 0.0972 0.0 0.0722 0.0 -0.2581 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
|
|
1.3 1 h c cp np -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
|
|
1.3 1 c cp cp nh 0.0000 0.0 3.0202 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
|
|
1.3 1 c- c n c' -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
|
|
1.3 1 n c c- o- 0.0899 0.0 0.1220 0.0 0.0905 0.0
|
|
1.3 1 c- c c cp 0.0972 0.0 0.0722 0.0 -0.2581 0.0
|
|
1.3 1 n+ c c' n -0.0892 0.0 0.1259 0.0 -0.0884 0.0
|
|
1.3 1 c' c c c- 0.0972 0.0 0.0722 0.0 -0.2581 0.0
|
|
1.3 1 s c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
|
|
1.3 1 c' c c s 0.0972 0.0 0.0722 0.0 -0.2581 0.0
|
|
1.3 1 c- c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
|
|
1.3 1 c' c c o -0.0858 0.0 -0.1320 0.0 -0.5909 0.0
|
|
1.3 4 c* c c n 0.0972 0.0 0.0722 0.0 -0.2581 0.0
|
|
1.3 4 c* c c c' -1.2352 0.0 -0.2551 0.0 -0.1335 0.0
|
|
1.4 1 h c o cp 0.9513 0.0 0.1155 0.0 0.0720 0.0
|
|
1.4 1 cp cp o c 0.0000 0.0 1.8000 0.0 0.0000 0.0
|
|
1.5 1 cp c cp cp -0.2802 0.0 -0.0678 0.0 -0.0122 0.0
|
|
|
|
|
|
|
|
#angle-angle-torsion_1 cff91
|
|
|
|
> E = K * (Theta - Theta0) * (Theta' - Theta0') * (Phi - Phi1(0))
|
|
!Ver Ref I J K L K(Ang,Ang,Tor)
|
|
!---- --- ---- ---- ---- ---- --------------
|
|
1.0 1 h c c h -12.5640
|
|
1.0 1 c c c h -16.1640
|
|
1.0 1 c c c c -22.0450
|
|
1.0 1 c c= c= c -5.5205
|
|
2.0 3 c c= c=1 c -5.5205
|
|
2.0 3 c c= c=2 c -5.5205
|
|
1.0 1 c c= c= h -7.6912
|
|
2.0 3 c c= c=1 h -7.6912
|
|
2.0 3 c c= c=2 h -7.6912
|
|
2.0 3 c c=1 c= h -7.6912
|
|
2.0 3 c c=1 c=1 h -7.6912
|
|
2.0 3 c c=1 c=2 h -7.6912
|
|
2.0 3 c c=2 c= h -7.6912
|
|
2.0 3 c c=2 c=1 h -7.6912
|
|
2.0 3 c c=2 c=2 h -7.6912
|
|
1.0 1 h c= c= h -7.0058
|
|
2.0 3 h c= c=1 h -7.0058
|
|
2.0 3 h c= c=2 h -7.0058
|
|
1.0 1 c c c= c= -20.3707
|
|
2.0 3 c c c= c=1 -20.3707
|
|
2.0 3 c c c= c=2 -20.3707
|
|
2.0 3 c c c=1 c= -20.3707
|
|
2.0 3 c c c=1 c=1 -20.3707
|
|
2.0 3 c c c=1 c=2 -20.3707
|
|
2.0 3 c c c=2 c= -20.3707
|
|
2.0 3 c c c=2 c=1 -20.3707
|
|
2.0 3 c c c=2 c=2 -20.3707
|
|
1.0 1 h c c= c= -13.6826
|
|
2.0 3 h c c= c=1 -13.6826
|
|
2.0 3 h c c= c=2 -13.6826
|
|
2.0 3 h c c=1 c= -13.6826
|
|
2.0 3 h c c=1 c=1 -13.6826
|
|
2.0 3 h c c=1 c=2 -13.6826
|
|
2.0 3 h c c=2 c= -13.6826
|
|
2.0 3 h c c=2 c=1 -13.6826
|
|
2.0 3 h c c=2 c=2 -13.6826
|
|
1.0 1 c c c= h -16.8993
|
|
2.0 3 c c c=1 h -16.8993
|
|
2.0 3 c c c=2 h -16.8993
|
|
1.0 1 h c c= h -10.9512
|
|
2.0 3 h c c=1 h -10.9512
|
|
2.0 3 h c c=2 h -10.9512
|
|
1.0 1 c c c c= -27.9127
|
|
2.0 3 c c c c=1 -27.9127
|
|
2.0 3 c c c c=2 -27.9127
|
|
1.0 1 c= c c h -18.3717
|
|
2.0 3 c=1 c c h -18.3717
|
|
2.0 3 c=2 c c h -18.3717
|
|
1.0 1 h c c= c -12.8653
|
|
2.0 3 h c c=1 c -12.8653
|
|
2.0 3 h c c=2 c -12.8653
|
|
1.0 1 c c c= c -2.1072
|
|
2.0 3 c c c=1 c -2.1072
|
|
2.0 3 c c c=2 c -2.1072
|
|
1.0 1 c= c c= c= -20.1370
|
|
2.0 3 c= c c=1 c= -20.1370
|
|
2.0 3 c= c c=2 c= -20.1370
|
|
2.0 3 c= c c= c=1 -20.1370
|
|
2.0 3 c= c c=1 c=1 -20.1370
|
|
2.0 3 c= c c=2 c=1 -20.1370
|
|
2.0 3 c= c c= c=2 -20.1370
|
|
2.0 3 c= c c=1 c=2 -20.1370
|
|
2.0 3 c= c c=2 c=2 -20.1370
|
|
2.0 3 c=1 c c= c= -20.1370
|
|
2.0 3 c=1 c c=1 c= -20.1370
|
|
2.0 3 c=1 c c=2 c= -20.1370
|
|
2.0 3 c=1 c c= c=1 -20.1370
|
|
2.0 3 c=1 c c=1 c=1 -20.1370
|
|
2.0 3 c=1 c c=2 c=1 -20.1370
|
|
2.0 3 c=1 c c= c=2 -20.1370
|
|
2.0 3 c=1 c c=1 c=2 -20.1370
|
|
2.0 3 c=1 c c=2 c=2 -20.1370
|
|
2.0 3 c=2 c c= c= -20.1370
|
|
2.0 3 c=2 c c=1 c= -20.1370
|
|
2.0 3 c=2 c c=2 c= -20.1370
|
|
2.0 3 c=2 c c= c=1 -20.1370
|
|
2.0 3 c=2 c c=1 c=1 -20.1370
|
|
2.0 3 c=2 c c=2 c=1 -20.1370
|
|
2.0 3 c=2 c c= c=2 -20.1370
|
|
2.0 3 c=2 c c=1 c=2 -20.1370
|
|
2.0 3 c=2 c c=2 c=2 -20.1370
|
|
1.0 1 c= c c= h -8.3551
|
|
2.0 3 c=1 c c= h -8.3551
|
|
2.0 3 c=2 c c= h -8.3551
|
|
2.0 3 c= c c=1 h -8.3551
|
|
2.0 3 c=1 c c=1 h -8.3551
|
|
2.0 3 c=2 c c=1 h -8.3551
|
|
2.0 3 c= c c=2 h -8.3551
|
|
2.0 3 c=1 c c=2 h -8.3551
|
|
2.0 3 c=2 c c=2 h -8.3551
|
|
1.0 1 c= c c c= -9.6558
|
|
2.0 3 c=1 c c c= -9.6558
|
|
2.0 3 c=2 c c c= -9.6558
|
|
2.0 3 c=1 c c c=1 -9.6558
|
|
2.0 3 c=2 c c c=2 -9.6558
|
|
2.0 3 c=1 c c c=2 -9.6558
|
|
1.0 1 h c o c -16.4438
|
|
1.0 1 c c o c -19.0059
|
|
1.0 1 h c c o -20.2006
|
|
1.0 1 c c c o -29.0420
|
|
1.0 1 o c c o -14.0484
|
|
1.0 1 h c o h* -10.5093
|
|
1.0 1 c c o h* -12.1038
|
|
1.0 1 h c na c -12.5567
|
|
1.0 1 h c na h* -10.4258
|
|
1.0 1 c c na h* -7.5499
|
|
1.0 1 c c na c -24.3818
|
|
1.0 1 h c c na -15.7572
|
|
1.0 1 c c c na -27.3953
|
|
1.0 1 na c c na -11.2307
|
|
1.0 1 c c s h -28.1728
|
|
1.0 1 h c s h -18.6334
|
|
1.0 1 s c c s -13.9674
|
|
1.0 1 h c c s -13.1026
|
|
1.0 1 c c s c -32.8949
|
|
1.0 1 h c s c -26.4900
|
|
1.0 1 c s s c -16.7205
|
|
1.0 1 c c s s -24.3566
|
|
1.0 1 h c s s -19.9315
|
|
1.0 1 s c s c -16.2487
|
|
1.0 1 c c c s -26.7100
|
|
1.0 1 c s s h -28.2282
|
|
1.0 1 h s s h -20.9653
|
|
1.0 1 s c s h -7.5707
|
|
1.0 4 c c c c* -20.3304
|
|
1.0 4 c* c c h -14.3155
|
|
1.0 4 c c c* h -9.8926
|
|
1.0 4 c c c* o' -24.7000
|
|
1.0 4 h c c* h -9.3256
|
|
1.0 4 h c c* o' -23.1923
|
|
1.0 4 c c c* c -10.3309
|
|
1.0 4 h c c* c -12.8684
|
|
1.0 4 c* c c c* -4.2783
|
|
1.0 4 h c c* o -13.9734
|
|
1.0 4 o' c* o h* -16.1882
|
|
1.0 4 c c* o h* -10.5663
|
|
1.0 4 o c c* o' -23.6140
|
|
1.0 4 o' c* o c -32.9368
|
|
1.0 4 h c o c* -13.1500
|
|
1.0 4 c c* o c -12.2070
|
|
1.0 4 c c c* o -0.8819
|
|
1.0 4 c c o c* -15.7082
|
|
1.0 4 h c* o c -9.5860
|
|
1.0 4 c* c o c* -4.2319
|
|
1.0 4 o c c* h -2.0131
|
|
1.0 4 h c* o h* -6.2388
|
|
1.0 4 c* c c o -32.4436
|
|
1.0 1 o' c' n c -15.5547
|
|
1.0 1 o' c' n h* -7.3186
|
|
1.0 1 c c' n c -6.5335
|
|
1.0 1 c c' n h* -1.3234
|
|
1.0 1 h c c' o' -15.3496
|
|
1.0 1 h c c' n -12.2417
|
|
1.0 1 c' c n c' -9.2222
|
|
1.0 1 c c n c' -7.4314
|
|
1.0 1 h c n c' -8.1335
|
|
1.0 1 c' c n h* -0.9915
|
|
1.0 1 c c n h* -4.6337
|
|
1.0 1 h c n h* -6.6590
|
|
1.0 1 n c c' o' -6.5339
|
|
1.0 1 n c c' n -1.7888
|
|
1.0 1 c c c' o' -8.0190
|
|
1.0 1 c c c' n -5.4514
|
|
1.0 1 h c c n -12.7974
|
|
1.0 1 c' c c h -5.3624
|
|
1.0 1 h c' n c -5.5930
|
|
1.0 1 h c' n h* -5.3514
|
|
1.0 1 c c c n -1.0631
|
|
1.0 1 c c c c' -0.3801
|
|
1.0 1 c c n c -1.7549
|
|
1.0 1 h c n c -12.2367
|
|
1.0 1 c' c c c' 0.1398
|
|
1.0 1 c' c c n 0.3510
|
|
1.0 1 c' c n c 0.1586
|
|
1.0 1 n c' n h* -1.5159
|
|
1.0 1 o' c' n c' -3.3556
|
|
1.0 1 h c' n c' -0.7515
|
|
1.0 1 cp cp cp cp 0.0000
|
|
1.0 1 cp cp cp h -4.8141
|
|
1.0 1 h cp cp h 0.3598
|
|
1.0 1 cp cp np cp 0.0000
|
|
1.0 1 h cp np cp -8.7021
|
|
1.0 1 cp cp cp np 0.0000
|
|
1.0 1 h cp cp np -7.3709
|
|
1.0 1 np cp np cp 0.0000
|
|
1.0 1 np cp cp np 0.0000
|
|
1.0 1 cp np np cp 0.0000
|
|
1.0 1 cp cp np np 0.0000
|
|
1.0 1 h cp np np -8.7693
|
|
1.0 1 cp cp nh h* 0.1778
|
|
1.0 1 h cp nh h* -1.9416
|
|
1.0 1 cp cp nh cp 0.0000
|
|
1.0 1 h cp nh cp -2.3617
|
|
1.0 1 cp cp cp nh 0.0000
|
|
1.0 1 h cp cp nh -1.3637
|
|
1.0 1 np cp nh cp 0.0000
|
|
1.0 1 np cp nh h* -5.3541
|
|
1.0 1 nh cp np cp 0.0000
|
|
1.0 1 nh cp cp np 0.0000
|
|
1.0 1 cp nh np cp 0.0000
|
|
1.0 1 h* nh np cp 5.3945
|
|
1.0 1 cp cp nh np 0.0000
|
|
1.0 1 h cp nh np 9.7176
|
|
1.0 1 cp cp np nh 0.0000
|
|
1.0 1 h cp np nh -8.1940
|
|
1.0 1 cp cp op cp 0.0000
|
|
1.0 1 h cp op cp -13.3085
|
|
1.0 1 cp cp cp op 0.0000
|
|
1.0 1 h cp cp op -6.0317
|
|
1.0 1 np cp op cp 0.0000
|
|
1.0 1 op cp np cp 0.0000
|
|
1.0 1 np cp cp op 0.0000
|
|
1.0 1 op cp np np 0.0000
|
|
1.0 1 cp cp sp cp 0.0000
|
|
1.0 1 h cp sp cp -12.4136
|
|
1.0 1 cp cp cp sp 0.0000
|
|
1.0 1 h cp cp sp -8.2210
|
|
1.0 1 np cp sp cp 0.0000
|
|
1.0 1 sp cp np cp 0.0000
|
|
1.0 1 np cp cp sp 0.0000
|
|
1.0 1 sp cp np np 0.0000
|
|
1.0 1 nh cp nh cp 0.0000
|
|
1.0 1 nh cp nh h* -0.3671
|
|
1.0 1 nh cp cp nh 0.0000
|
|
1.0 1 cp cp cp o -21.0247
|
|
1.0 1 h cp cp o 4.2296
|
|
1.0 1 cp cp o h* -4.6072
|
|
1.0 1 c cp cp cp -14.4097
|
|
1.0 1 c cp cp h 4.4444
|
|
1.0 1 h c cp cp -5.8888
|
|
1.0 1 cp cp cp nn 0.0000
|
|
1.0 1 h cp cp nn 0.0000
|
|
1.0 1 cp cp nn h* -7.1755
|
|
1.0 1 nn cp np cp 0.0000
|
|
1.0 1 np cp nn h* -8.0600
|
|
1.0 1 c c n+ h+ -15.9511
|
|
1.0 1 h c n+ h+ -9.0674
|
|
1.0 1 c c c n+ -41.0718
|
|
1.0 1 h c c n+ -18.9263
|
|
1.0 1 h c n+ c -14.0443
|
|
1.0 1 c c n+ c -18.1594
|
|
1.0 1 h c c- o- -19.4570
|
|
1.0 1 c c c c- -34.6290
|
|
1.0 1 c- c c h -15.6070
|
|
1.0 1 c c c- o- -28.7420
|
|
1.0 1 nr c+ nr h* -4.4896
|
|
1.0 1 h c c nr -27.5064
|
|
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 nr c+ nr c -14.5350
|
|
1.1 1 n= cr nr h* -4.4896
|
|
2.0 3 n=1 cr nr h* -4.4896
|
|
2.0 3 n=2 cr nr h* -4.4896
|
|
1.1 1 h c c n= -27.5064
|
|
2.0 3 h c c n=1 -27.5064
|
|
2.0 3 h c c n=2 -27.5064
|
|
1.1 1 c c n= cr -28.6245
|
|
2.0 3 c c n=1 cr -28.6245
|
|
2.0 3 c c n=2 cr -28.6245
|
|
1.1 1 h c n= cr -8.0135
|
|
2.0 3 h c n=1 cr -8.0135
|
|
2.0 3 h c n=2 cr -8.0135
|
|
1.1 1 nr cr n= c -14.5350
|
|
2.0 3 nr cr n=1 c -14.5350
|
|
2.0 3 nr cr n=2 c -14.5350
|
|
1.1 1 c c c n= 0.00000
|
|
2.0 3 c c c n=1 0.00000
|
|
2.0 3 c c c n=2 0.00000
|
|
1.3 1 c' c n+ h+ 0.00000
|
|
1.3 4 c* c n+ h+ 0.00000
|
|
1.3 1 n+ c c' o' 0.00000
|
|
1.3 1 n c c o 0.00000
|
|
1.3 1 cp c c n 0.00000
|
|
1.3 1 cp c c h 0.00000
|
|
1.3 1 c' c c cp 0.00000
|
|
1.3 1 c c cp cp 0.00000
|
|
1.3 1 c c cp np 0.00000
|
|
1.3 1 h c cp np 0.00000
|
|
1.3 1 c cp cp nh 0.00000
|
|
1.3 1 c cp np cp 0.00000
|
|
1.3 1 c- c n c' 0.00000
|
|
1.3 1 c- c n h* 0.00000
|
|
1.3 1 n c c- o- 0.00000
|
|
1.3 1 c- c c cp 0.00000
|
|
1.3 1 n+ c c' n 0.00000
|
|
1.3 1 c' c c c- 0.00000
|
|
1.3 1 s c c n 0.00000
|
|
1.3 1 c' c c s 0.00000
|
|
1.3 1 c- c c n 0.00000
|
|
1.3 1 c' c c o 0.00000
|
|
1.3 4 c* c c n 0.00000
|
|
1.3 4 c* c c c' 0.00000
|
|
|
|
|
|
|
|
|
|
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|
|
#end_bond-torsion_3 cff91
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|
|
> E = (R - R0) * SUM { V(n) * cos[n*phi] }
|
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|
|
! LEFT RIGHT
|
|
! ------------------------------- -------------------------------
|
|
!Ver Ref I J K L F(1) F(2) F(3) F(1) F(2) F(3)
|
|
!---- --- ---- ---- ---- ---- ------- ------- ------- ------- ------- -------
|
|
1.0 1 h c c h 0.2130 0.3120 0.0777
|
|
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 c -0.0732 0.0000 0.0000
|
|
1.0 1 c c= c= c -0.5916 0.0000 -0.5440
|
|
2.0 3 c c= c=1 c -0.5916 0.0000 -0.5440 -0.5916 0.0000 -0.5440
|
|
2.0 3 c c= c=2 c -0.5916 0.0000 -0.5440 -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
|
|
2.0 3 c c= c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
|
|
2.0 3 c c= c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
|
|
2.0 3 c c=1 c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
|
|
2.0 3 c c=1 c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
|
|
2.0 3 c c=1 c=2 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
|
|
2.0 3 c c=2 c= h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
|
|
2.0 3 c c=2 c=1 h -0.2201 0.6770 0.0000 0.5406 -0.1611 0.0000
|
|
2.0 3 c c=2 c=2 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
|
|
2.0 3 h c= c=1 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000
|
|
2.0 3 h c= c=2 h 0.7129 0.5161 0.0000 0.7129 0.5161 0.0000
|
|
2.0 3 c c c= c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
|
|
2.0 3 c c c= c=1 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
|
|
2.0 3 c c c= c=2 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
|
|
2.0 3 c c c=1 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
|
|
2.0 3 c c c=2 c= 0.1159 0.0000 -0.8513 -0.6486 0.0000 -0.8394
|
|
1.0 1 h c c= c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
|
|
2.0 3 h c c= c=1 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
|
|
2.0 3 h c c= c=2 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
|
|
2.0 3 h c c=1 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
|
|
2.0 3 h c c=2 c= 1.9787 0.0000 -0.1805 0.8566 0.0000 0.0811
|
|
1.0 1 c c c= h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582
|
|
2.0 3 c c c=1 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582
|
|
2.0 3 c c c=2 h 0.1852 0.0000 0.5906 1.1730 0.0000 -0.0582
|
|
1.0 1 h c c= h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424
|
|
2.0 3 h c c=1 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424
|
|
2.0 3 h c c=2 h 0.2212 0.0000 0.0915 0.5934 0.0000 0.0424
|
|
1.0 1 c c c c= -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506
|
|
2.0 3 c c c c=1 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506
|
|
2.0 3 c c c c=2 -0.6028 0.0000 0.7675 1.0356 0.0000 0.0506
|
|
1.0 1 c= c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871
|
|
2.0 3 c=1 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871
|
|
2.0 3 c=2 c c h 0.9856 0.0000 -0.0864 0.1954 0.0000 -0.0871
|
|
1.0 1 h c c= c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440
|
|
2.0 3 h c c=1 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440
|
|
2.0 3 h c c=2 c 0.2140 0.0000 0.2238 0.7648 0.0000 0.0440
|
|
1.0 1 c c c= c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720
|
|
2.0 3 c c c=1 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720
|
|
2.0 3 c c c=2 c 0.5103 0.0000 0.4852 0.6079 0.0000 0.1720
|
|
1.0 1 c= c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c= c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c= c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c= c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c= c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c= c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c= c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c= c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c= c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=1 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=1 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=1 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=1 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=1 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=1 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=1 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=1 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=1 c c=2 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=2 c c= c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=2 c c= c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=2 c c= c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=2 c c=1 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=2 c c=1 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=2 c c=1 c=2 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=2 c c=2 c= 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=2 c c=2 c=1 0.0690 0.0000 -0.7138 -1.0108 0.0000 -0.0830
|
|
2.0 3 c=2 c c=2 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
|
|
2.0 3 c=1 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
|
|
2.0 3 c=2 c c= h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
|
|
2.0 3 c= c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
|
|
2.0 3 c=1 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
|
|
2.0 3 c=2 c c=1 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
|
|
2.0 3 c= c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
|
|
2.0 3 c=1 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
|
|
2.0 3 c=2 c c=2 h 0.9447 0.0000 0.5852 0.3580 0.0000 0.3431
|
|
1.0 1 c= c c c= 1.0166 0.0000 0.0446
|
|
2.0 3 c=1 c c c= 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446
|
|
2.0 3 c=2 c c c= 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446
|
|
2.0 3 c=1 c c c=1 1.0166 0.0000 0.0446
|
|
2.0 3 c=2 c c c=2 1.0166 0.0000 0.0446
|
|
2.0 3 c=1 c c c=2 1.0166 0.0000 0.0446 1.0166 0.0000 0.0446
|
|
1.0 1 h c o c -0.6054 1.3339 0.9648 -0.1620 0.1564 -1.1408
|
|
1.0 1 c c o c -0.2456 1.0517 -0.7795 0.4741 1.2635 0.5576
|
|
1.0 1 h c c o 0.9681 0.9551 0.0436 0.5903 0.6669 0.8584
|
|
1.0 1 c c c o -0.3190 0.4411 -0.7174 1.1538 0.8409 -0.9138
|
|
1.0 1 o c c o 1.0165 0.7553 -0.4609
|
|
1.0 1 h c o h* -1.7554 1.3145 0.2263 0.2493 0.6803 0.0000
|
|
1.0 1 c c o h* -0.5800 0.9004 0.0000 0.0000 0.5343 0.9025
|
|
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 na h* -0.9466 0.9356 -0.5542 0.0570 0.0625 0.4112
|
|
1.0 1 c c na c 0.0997 -0.0046 -0.2657 -0.0128 -0.0495 -0.1079
|
|
1.0 1 h c c na 0.1960 0.7056 0.1120 0.1022 0.2090 0.6433
|
|
1.0 1 c c c na 0.1032 0.5896 -0.4836 0.0579 -0.0043 -0.1906
|
|
1.0 1 na c c na 0.0286 0.0566 -0.0493
|
|
1.0 1 c c s h 0.1026 0.0936 -0.0404 -0.3008 0.0606 0.4501
|
|
1.0 1 h c s h 0.4376 0.2001 -1.0696 0.2902 0.0695 0.1726
|
|
1.0 1 s c c s -0.3252 0.5008 0.5191
|
|
1.0 1 h c c s -0.1526 -0.3710 0.1048 1.0661 0.3298 0.4250
|
|
1.0 1 c c s c -0.2542 -0.7984 -0.6525 -0.3047 -0.0109 -0.3763
|
|
1.0 1 h c s c -0.4100 0.0668 0.4187 0.2592 -0.0166 0.1306
|
|
1.0 1 c s s c -0.0160 0.0642 -0.0775
|
|
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 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 c c c s -0.1586 -0.7244 -0.2608 -0.7991 -0.9590 0.5855
|
|
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
|
|
1.0 1 s c s h -0.0051 -0.0077 0.0332 0.0477 -0.0121 0.0282
|
|
1.0 4 c c c c* -1.9497 -1.4949 0.1225 -1.5243 -1.0182 -0.2416
|
|
1.0 4 c* c c h 0.2217 0.4780 -0.0817 0.0870 0.5143 -0.2448
|
|
1.0 4 c c c* h 0.9339 1.2459 0.1801 -0.3141 -0.5118 0.3186
|
|
1.0 4 c c c* o' 1.5188 0.8667 0.2685 0.4883 -0.3582 0.3711
|
|
1.0 4 h c c* h 0.7414 0.6431 0.3941 0.2593 -0.0896 0.1890
|
|
1.0 4 h c c* o' 2.9036 0.5307 0.1439 0.0536 -0.2775 0.1463
|
|
1.0 4 c c c* c -0.3054 0.5117 0.1196 0.0055 -0.2149 0.1461
|
|
1.0 4 h c c* c 1.2635 0.7301 0.4455 0.1069 -0.4290 -0.0369
|
|
1.0 4 c* c c c* 0.8618 0.7987 0.3127
|
|
1.0 4 h c c* o 0.7800 1.3339 0.3268 0.4160 -0.1140 0.7099
|
|
1.0 4 o' c* o h* -8.0054 3.3904 1.6447 1.7711 -2.7508 -2.6099
|
|
1.0 4 c c* o h* -2.0773 0.1649 0.3832 -0.4052 -3.0652 1.3562
|
|
1.0 4 o c c* o' 0.8761 0.3895 -0.5940 3.0121 -2.8208 1.7493
|
|
1.0 4 o' c* o c -4.2421 10.1102 1.6824 0.0882 -2.4309 -0.7426
|
|
1.0 4 h c o c* 0.9589 0.9190 -0.6015 0.2282 2.2998 -0.4473
|
|
1.0 4 c c* o c 0.1928 1.3187 0.8599 0.0004 -1.0975 0.4831
|
|
1.0 4 c c c* o 0.8660 0.2340 0.2903 2.4127 -1.0894 0.1203
|
|
1.0 4 c c o c* -1.2164 -0.1715 -0.0964 0.2560 0.8133 -0.0728
|
|
1.0 4 h c* o c -1.6774 1.7552 0.8319 1.5173 -1.5292 1.4230
|
|
1.0 4 c* c o c* -0.2051 -0.3586 0.5647 0.0112 1.3736 0.6835
|
|
1.0 4 o c c* h 0.1839 0.3790 -0.4879 0.6210 -1.1876 -0.3059
|
|
1.0 4 h c* o h* -1.8839 1.7260 -0.3706 -0.4431 -0.0596 0.3788
|
|
1.0 4 c* c c o -2.5523 -5.9240 -2.4224 -4.8427 -2.4399 -3.2517
|
|
1.0 1 o' c' n c 0.1226 -2.1326 0.5581 0.1598 0.7253 -0.1007
|
|
1.0 1 o' c' n h* -0.7604 -2.6431 1.2467 0.1214 0.1936 0.0816
|
|
1.0 1 c c' n c 0.0933 -0.4631 0.2883 0.2299 -0.1141 -0.1424
|
|
1.0 1 c c' n h* -0.6979 0.5619 0.4212 0.6413 0.1676 0.1440
|
|
1.0 1 h c c' o' 1.2143 0.2831 0.3916 -0.2298 0.0354 0.3853
|
|
1.0 1 h c c' n -0.0268 0.7836 0.0035 0.3552 -0.2685 0.5834
|
|
1.0 1 c' c n c' -0.1788 0.2144 -0.2799 -0.4449 0.4259 -0.4353
|
|
1.0 1 c c n c' -0.2033 0.0035 0.0560 -0.1245 -0.9369 0.7781
|
|
1.0 1 h c n c' -0.3667 0.8197 0.1335 0.2292 1.1732 -0.0580
|
|
1.0 1 c' c n h* 0.1092 0.3359 0.0922 0.9007 0.2966 0.0585
|
|
1.0 1 c c n h* 0.1320 0.0015 0.1324 -0.0992 -0.0727 -0.4139
|
|
1.0 1 h c n h* -0.8983 0.2826 0.0881 -0.4894 0.1644 0.3105
|
|
1.0 1 n c c' o' -0.0762 0.2614 0.1618 1.0046 -0.3307 0.6519
|
|
1.0 1 n c c' n -0.1738 0.0719 -0.5968 -0.0127 0.0194 -0.9570
|
|
1.0 1 c c c' o' 0.2654 0.0503 0.1046 -0.2810 0.0816 -0.1522
|
|
1.0 1 c c c' n -0.2631 -0.0076 -0.1145 -0.2751 -0.3058 -0.1767
|
|
1.0 1 h c c n -0.0601 -0.3763 -0.1876 0.3022 0.2513 0.4641
|
|
1.0 1 c' c c h -0.0204 0.3628 -0.4426 -0.0097 -0.0315 -0.0755
|
|
1.0 1 h c' n c -0.5926 -0.0045 0.1486 -0.5331 0.5728 -0.0646
|
|
1.0 1 h c' n h* -0.2569 0.4785 0.3565 0.0984 0.5577 0.1172
|
|
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 c' 0.0062 -0.0002 0.0036 0.0055 0.0060 -0.0009
|
|
1.0 1 c c n c -0.1252 -0.1130 -0.0771 -0.0819 -0.0073 -0.0932
|
|
1.0 1 h c n c -1.3479 0.7998 0.6752 0.1251 0.3245 -0.0745
|
|
1.0 1 c' c c c' 0.0054 -0.0005 -0.0045
|
|
1.0 1 c' c c n -0.1317 -0.1114 -0.1157 -0.1685 -0.1479 -0.1479
|
|
1.0 1 c' c n c 0.0667 -0.0791 -0.0926 0.0182 -0.0906 -0.0804
|
|
1.0 1 n c' n h* 0.0769 -0.5294 -0.0042 -0.4880 -0.7127 0.1319
|
|
1.0 1 o' c' n c' -0.7019 0.8305 -0.6874 0.1726 -0.4823 0.2666
|
|
1.0 1 h c' n c' 0.1143 0.1475 0.1538 -0.2108 -0.4200 -0.2274
|
|
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 h cp cp h 0.0000 -0.6890 0.0000
|
|
1.0 1 cp cp np cp 0.0000 1.9805 0.0000 0.0000 -6.3497 0.0000
|
|
1.0 1 h cp np cp 0.0000 -1.0221 0.0000 0.0000 -4.8509 0.0000
|
|
1.0 1 cp cp cp np 0.0000 6.2672 0.0000 0.0000 -6.2992 0.0000
|
|
1.0 1 h cp cp np 0.0000 -1.2311 0.0000 0.0000 -1.9352 0.0000
|
|
1.0 1 np cp np cp 0.0000 -3.6669 0.0000 0.0000 -3.6669 0.0000
|
|
1.0 1 np cp cp np 0.0000 3.3210 0.0000
|
|
1.0 1 cp np np cp 0.0000 -7.7834 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 np 0.0000 -0.8462 0.0000 0.0000 -6.5512 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 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 cp cp nh cp 7.8553 -6.9841 0.0000 3.8492 -3.6376 0.0000
|
|
1.0 1 h cp nh cp 0.0000 -2.5423 0.0000 0.0000 -7.1818 0.0000
|
|
1.0 1 cp cp cp nh -10.5196 -4.0642 0.0000 24.2413 -1.8113 0.0000
|
|
1.0 1 h cp cp nh 0.0000 -1.8838 0.0000 0.0000 -4.1027 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 nh cp np cp 0.0000 -8.2237 0.0000 0.0000 -13.8845 0.0000
|
|
1.0 1 nh cp cp np 0.0000 15.4529 0.0000 0.0000 -11.7968 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 cp nh np 0.0000 -13.9860 0.0000 0.0000 -2.4583 0.0000
|
|
1.0 1 h cp nh np 0.0000 -5.0676 0.0000 0.0000 -5.0077 0.0000
|
|
1.0 1 cp cp np nh 0.0000 -11.5905 0.0000 0.0000 0.0442 0.0000
|
|
1.0 1 h cp np nh 0.0000 -2.4778 0.0000 0.0000 -2.6683 0.0000
|
|
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 cp cp cp op 0.0000 -30.5414 0.0000 0.0000 -19.3285 0.0000
|
|
1.0 1 h cp cp op 0.0000 -2.2536 0.0000 0.0000 -5.7259 0.0000
|
|
1.0 1 np cp op cp 0.0000 -6.6177 0.0000 0.0000 -19.1321 0.0000
|
|
1.0 1 op cp np cp 0.0000 0.5426 0.0000 0.0000 -32.3259 0.0000
|
|
1.0 1 np cp cp op 0.0000 -29.5950 0.0000 0.0000 -16.2318 0.0000
|
|
1.0 1 op cp np np 0.0000 -9.7987 0.0000 0.0000 -29.4681 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 cp cp cp sp 0.0000 -30.7924 0.0000 0.0000 -24.8529 0.0000
|
|
1.0 1 h cp cp sp 0.0000 -2.0724 0.0000 0.0000 -0.6978 0.0000
|
|
1.0 1 np cp sp cp 0.0000 31.4198 0.0000 0.0000 -20.9832 0.0000
|
|
1.0 1 sp cp np cp 0.0000 -4.0502 0.0000 0.0000 -43.8459 0.0000
|
|
1.0 1 np cp cp sp 0.0000 -27.7459 0.0000 0.0000 -17.3693 0.0000
|
|
1.0 1 sp cp np np 0.0000 -2.8184 0.0000 0.0000 -37.3597 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 nh cp cp nh 0.0000 1.0731 0.0000
|
|
1.0 1 cp cp cp o 0.0000 0.2655 0.0000 0.0000 4.8905 0.0000
|
|
1.0 1 h cp cp o 0.0000 -1.5867 0.0000 0.0000 4.2641 0.0000
|
|
1.0 1 cp cp o h* 0.9000 -1.3456 1.1900 3.4132 0.5873 -0.1323
|
|
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
|
|
1.0 1 h c cp cp 1.3997 0.7756 0.0000 -0.5835 1.1220 0.3978
|
|
1.0 1 cp cp cp nn 0.0000 -6.5404 0.0000 0.0000 -7.3477 0.0000
|
|
1.0 1 h cp cp nn 0.0000 -2.6482 0.0000 0.0000 -1.6402 0.0000
|
|
1.0 1 cp cp nn h* 0.0000 -3.7281 0.0000 0.0000 0.2849 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 nn h* 0.0000 -2.7288 0.0000 0.0000 -0.7643 0.0000
|
|
1.0 1 c c n+ h+ 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
|
|
1.0 1 c c c n+ 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.0 1 h c c n+ 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 c c n+ c 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
|
|
1.0 1 c c c c- 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
|
|
1.0 1 c c c- o- 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 h c c nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
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 nr c+ nr 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
|
|
2.0 3 n=1 cr nr h* 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
2.0 3 n=2 cr nr h* 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
|
|
2.0 3 h c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
2.0 3 h c c n=2 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
|
|
2.0 3 c c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
2.0 3 c c n=2 cr 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
|
|
2.0 3 c c c n=1 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
2.0 3 c c c n=2 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
|
|
2.0 3 h c n=1 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
2.0 3 h c n=2 cr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.1 1 c n= cr nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
2.0 3 c n=1 cr nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
2.0 3 c n=2 cr nr 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c' c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 4 c* c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 n+ c c' o' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 n c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 cp c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 cp c c h 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c' c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c c cp cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 h c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c cp cp nh 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c cp np cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c- c n c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c- c n h* 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 n c c- o- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c- c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 n+ c c' n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c' c c c- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 s c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c' c c s 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c- c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c' c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 4 c* c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 4 c* c c c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
|
|
|
|
#middle_bond-torsion_3 cff91
|
|
|
|
> 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 h c c h -14.2610 -0.5322 -0.4864
|
|
1.0 1 c c c h -14.8790 -3.6581 -0.3138
|
|
1.0 1 c c c c -17.7870 -7.1877 0.0000
|
|
1.0 1 c c= c= c -0.1899 5.5768 0.0000
|
|
2.0 3 c c= c=1 c -0.1899 5.5768 0.0000
|
|
2.0 3 c c= c=2 c -0.1899 5.5768 0.0000
|
|
1.0 1 c c= c= h 1.1220 6.0669 0.0000
|
|
2.0 3 c c= c=1 h 1.1220 6.0669 0.0000
|
|
2.0 3 c c= c=2 h 1.1220 6.0669 0.0000
|
|
2.0 3 c c=1 c= h 1.1220 6.0669 0.0000
|
|
2.0 3 c c=1 c=1 h 1.1220 6.0669 0.0000
|
|
2.0 3 c c=1 c=2 h 1.1220 6.0669 0.0000
|
|
2.0 3 c c=2 c= h 1.1220 6.0669 0.0000
|
|
2.0 3 c c=2 c=1 h 1.1220 6.0669 0.0000
|
|
2.0 3 c c=2 c=2 h 1.1220 6.0669 0.0000
|
|
1.0 1 h c= c= h 0.8558 6.3911 0.0000
|
|
2.0 3 h c= c=1 h 0.8558 6.3911 0.0000
|
|
2.0 3 h c= c=2 h 0.8558 6.3911 0.0000
|
|
1.0 1 c c c= c= -2.1444 0.0000 -0.1038
|
|
2.0 3 c c c=1 c= -2.1444 0.0000 -0.1038
|
|
2.0 3 c c c=2 c= -2.1444 0.0000 -0.1038
|
|
2.0 3 c c c= c=1 -2.1444 0.0000 -0.1038
|
|
2.0 3 c c c=1 c=1 -2.1444 0.0000 -0.1038
|
|
2.0 3 c c c=2 c=1 -2.1444 0.0000 -0.1038
|
|
2.0 3 c c c= c=2 -2.1444 0.0000 -0.1038
|
|
2.0 3 c c c=1 c=2 -2.1444 0.0000 -0.1038
|
|
2.0 3 c c c=2 c=2 -2.1444 0.0000 -0.1038
|
|
1.0 1 h c c= c= -1.5727 0.0000 0.6565
|
|
2.0 3 h c c=1 c= -1.5727 0.0000 0.6565
|
|
2.0 3 h c c=2 c= -1.5727 0.0000 0.6565
|
|
2.0 3 h c c= c=1 -1.5727 0.0000 0.6565
|
|
2.0 3 h c c=1 c=1 -1.5727 0.0000 0.6565
|
|
2.0 3 h c c=2 c=1 -1.5727 0.0000 0.6565
|
|
2.0 3 h c c= c=2 -1.5727 0.0000 0.6565
|
|
2.0 3 h c c=1 c=2 -1.5727 0.0000 0.6565
|
|
2.0 3 h c c=2 c=2 -1.5727 0.0000 0.6565
|
|
1.0 1 c c c= h 1.2814 0.0000 -1.1022
|
|
2.0 3 c c c=1 h 1.2814 0.0000 -1.1022
|
|
2.0 3 c c c=2 h 1.2814 0.0000 -1.1022
|
|
1.0 1 h c c= h 1.8730 0.0000 -0.3702
|
|
2.0 3 h c c=1 h 1.8730 0.0000 -0.3702
|
|
2.0 3 h c c=2 h 1.8730 0.0000 -0.3702
|
|
1.0 1 c c c c= -2.2408 0.0000 -5.4870
|
|
2.0 3 c c c c=1 -2.2408 0.0000 -5.4870
|
|
2.0 3 c c c c=2 -2.2408 0.0000 -5.4870
|
|
1.0 1 c= c c h -5.0113 0.0000 0.5895
|
|
2.0 3 c=1 c c h -5.0113 0.0000 0.5895
|
|
2.0 3 c=2 c c h -5.0113 0.0000 0.5895
|
|
1.0 1 h c c= c 1.8427 0.0000 -0.2743
|
|
2.0 3 h c c=1 c 1.8427 0.0000 -0.2743
|
|
2.0 3 h c c=2 c 1.8427 0.0000 -0.2743
|
|
1.0 1 c c c= c 0.5332 0.0000 -3.2287
|
|
2.0 3 c c c=1 c 0.5332 0.0000 -3.2287
|
|
2.0 3 c c c=2 c 0.5332 0.0000 -3.2287
|
|
1.0 1 c= c c= c= -1.6681 0.0000 -0.9939
|
|
2.0 3 c= c c=1 c= -1.6681 0.0000 -0.9939
|
|
2.0 3 c= c c=2 c= -1.6681 0.0000 -0.9939
|
|
2.0 3 c= c c= c=1 -1.6681 0.0000 -0.9939
|
|
2.0 3 c= c c=1 c=1 -1.6681 0.0000 -0.9939
|
|
2.0 3 c= c c=2 c=1 -1.6681 0.0000 -0.9939
|
|
2.0 3 c= c c= c=2 -1.6681 0.0000 -0.9939
|
|
2.0 3 c= c c=1 c=2 -1.6681 0.0000 -0.9939
|
|
2.0 3 c= c c=2 c=2 -1.6681 0.0000 -0.9939
|
|
2.0 3 c=1 c c= c= -1.6681 0.0000 -0.9939
|
|
2.0 3 c=1 c c=1 c= -1.6681 0.0000 -0.9939
|
|
2.0 3 c=1 c c=2 c= -1.6681 0.0000 -0.9939
|
|
2.0 3 c=1 c c= c=1 -1.6681 0.0000 -0.9939
|
|
2.0 3 c=1 c c=1 c=1 -1.6681 0.0000 -0.9939
|
|
2.0 3 c=1 c c=2 c=1 -1.6681 0.0000 -0.9939
|
|
2.0 3 c=1 c c= c=2 -1.6681 0.0000 -0.9939
|
|
2.0 3 c=1 c c=1 c=2 -1.6681 0.0000 -0.9939
|
|
2.0 3 c=1 c c=2 c=2 -1.6681 0.0000 -0.9939
|
|
2.0 3 c=2 c c= c= -1.6681 0.0000 -0.9939
|
|
2.0 3 c=2 c c=1 c= -1.6681 0.0000 -0.9939
|
|
2.0 3 c=2 c c=2 c= -1.6681 0.0000 -0.9939
|
|
2.0 3 c=2 c c= c=1 -1.6681 0.0000 -0.9939
|
|
2.0 3 c=2 c c=1 c=1 -1.6681 0.0000 -0.9939
|
|
2.0 3 c=2 c c=2 c=1 -1.6681 0.0000 -0.9939
|
|
2.0 3 c=2 c c= c=2 -1.6681 0.0000 -0.9939
|
|
2.0 3 c=2 c c=1 c=2 -1.6681 0.0000 -0.9939
|
|
2.0 3 c=2 c c=2 c=2 -1.6681 0.0000 -0.9939
|
|
1.0 1 c= c c= h 2.9454 0.0000 -0.2084
|
|
2.0 3 c= c c=1 h 2.9454 0.0000 -0.2084
|
|
2.0 3 c= c c=2 h 2.9454 0.0000 -0.2084
|
|
2.0 3 c=1 c c= h 2.9454 0.0000 -0.2084
|
|
2.0 3 c=1 c c=1 h 2.9454 0.0000 -0.2084
|
|
2.0 3 c=1 c c=2 h 2.9454 0.0000 -0.2084
|
|
2.0 3 c=2 c c= h 2.9454 0.0000 -0.2084
|
|
2.0 3 c=2 c c=1 h 2.9454 0.0000 -0.2084
|
|
2.0 3 c=2 c c=2 h 2.9454 0.0000 -0.2084
|
|
1.0 1 c= c c c= -0.3546 0.0000 0.0483
|
|
2.0 3 c=1 c c c= -0.3546 0.0000 0.0483
|
|
2.0 3 c=2 c c c= -0.3546 0.0000 0.0483
|
|
2.0 3 c=1 c c c=1 -0.3546 0.0000 0.0483
|
|
2.0 3 c=2 c c c=2 -0.3546 0.0000 0.0483
|
|
2.0 3 c=1 c c c=2 -0.3546 0.0000 0.0483
|
|
1.0 1 h c o c -6.8007 -4.6546 -1.4101
|
|
1.0 1 c c o c -5.9288 -2.7007 -0.3175
|
|
1.0 1 h c c o -16.7975 -1.2296 -0.2750
|
|
1.0 1 c c c o -21.8842 -7.6764 -0.6868
|
|
1.0 1 o c c o -17.2585 -3.6157 -0.8364
|
|
1.0 1 h c o h* 0.0000 0.9241 -0.5889
|
|
1.0 1 c c o h* 1.2472 0.0000 0.7485
|
|
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 na h* -2.2208 0.5479 -0.3527
|
|
1.0 1 c c na c -8.0036 -7.7321 -3.0640
|
|
1.0 1 h c c na -10.4959 -0.7647 -0.0545
|
|
1.0 1 c c c na -15.4174 -7.3055 -1.0749
|
|
1.0 1 na c c na -3.3497 1.0143 -3.0062
|
|
1.0 1 c c s h 0.5020 -1.0204 -0.9177
|
|
1.0 1 h c s h -0.3729 0.5373 -0.7035
|
|
1.0 1 s c c s 1.7001 -3.3479 -0.8067
|
|
1.0 1 h c c s -5.7537 -2.0104 0.2813
|
|
1.0 1 c c s c -2.5172 -2.0107 -2.8547
|
|
1.0 1 h c s c -0.6955 -2.9427 -1.2372
|
|
1.0 1 c s s c -0.2540 -4.3405 -0.5273
|
|
1.0 1 c c s s -0.3126 -0.7601 -0.9170
|
|
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 c c c s -4.2593 -5.6468 -3.3835
|
|
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
|
|
1.0 1 s c s h 0.4519 -0.5196 0.2959
|
|
1.0 4 c c c c* -11.4432 -4.0489 -1.6027
|
|
1.0 4 c* c c h -10.0179 -2.8145 0.1665
|
|
1.0 4 c c c* h -21.9419 -7.2083 -2.8155
|
|
1.0 4 c c c* o' -24.0688 11.6419 -2.4192
|
|
1.0 4 h c c* h -15.5201 -4.9674 0.8183
|
|
1.0 4 h c c* o' -17.9965 9.9861 1.0989
|
|
1.0 4 c c c* c -23.1690 -7.7081 -2.7448
|
|
1.0 4 h c c* c -16.9266 -6.1382 0.9282
|
|
1.0 4 c* c c c* -1.9504 -1.9061 1.9001
|
|
1.0 4 h c c* o -13.7686 -2.5959 1.1934
|
|
1.0 4 o' c* o h* 5.2742 3.3850 -7.9263
|
|
1.0 4 c c* o h* 2.1452 0.5482 -2.3693
|
|
1.0 4 o c c* o' -5.3484 7.4360 -6.7454
|
|
1.0 4 o' c* o c 0.4552 7.3091 0.2842
|
|
1.0 4 h c o c* 7.7147 4.2557 -1.0118
|
|
1.0 4 c c* o c 1.3445 3.5515 -4.9202
|
|
1.0 4 c c c* o -17.3280 -5.7900 -3.2114
|
|
1.0 4 c c o c* 9.9416 2.6421 2.2333
|
|
1.0 4 h c* o c 0.1687 3.5065 -2.0722
|
|
1.0 4 c* c o c* 0.2579 3.9647 2.0421
|
|
1.0 4 o c c* h -0.5846 2.8755 3.8323
|
|
1.0 4 h c* o h* -1.8538 2.5766 -0.6194
|
|
1.0 4 c* c c o -13.0271 -8.7622 -5.6084
|
|
1.0 1 o' c' n c -8.8301 14.3079 -1.7716
|
|
1.0 1 o' c' n h* -0.9084 6.1447 -0.4852
|
|
1.0 1 c c' n c -9.2512 3.4093 -2.8365
|
|
1.0 1 c c' n h* -0.5298 4.7356 -1.0637
|
|
1.0 1 h c c' o' 0.2359 0.9139 0.9594
|
|
1.0 1 h c c' n 0.2296 -0.4149 0.8003
|
|
1.0 1 c' c n c' -4.7439 -5.1049 -5.4294
|
|
1.0 1 c c n c' -3.9501 -0.4002 -0.6798
|
|
1.0 1 h c n c' -0.6899 -2.2646 1.1579
|
|
1.0 1 c' c n h* -1.4517 4.0426 -0.5276
|
|
1.0 1 c c n h* -3.5406 -3.3866 0.0352
|
|
1.0 1 h c n h* -1.1752 2.8058 0.8083
|
|
1.0 1 n c c' o' -4.5035 4.8982 0.4274
|
|
1.0 1 n c c' n -4.3657 -2.2332 -5.4979
|
|
1.0 1 c c c' o' 0.3388 -0.1096 0.1219
|
|
1.0 1 c c c' n -2.0061 -1.5432 1.9095
|
|
1.0 1 h c c n -4.1028 -0.5941 -0.0470
|
|
1.0 1 c' c c h -3.5039 1.2458 -0.7610
|
|
1.0 1 h c' n c -11.7253 3.2050 -3.0119
|
|
1.0 1 h c' n h* -0.9656 5.2038 -2.3087
|
|
1.0 1 c c c n -4.2324 -3.3023 -1.3244
|
|
1.0 1 c c c c' -1.5945 0.2267 -0.6911
|
|
1.0 1 c c n c -4.7070 -1.0555 -2.9844
|
|
1.0 1 h c n c -2.2930 0.3254 0.9658
|
|
1.0 1 c' c c c' 1.4759 0.5852 -0.1863
|
|
1.0 1 c' c c n -1.2216 -4.0706 -3.3973
|
|
1.0 1 c' c n c 1.2610 -3.5631 -3.0902
|
|
1.0 1 n c' n h* -1.2443 -4.4363 2.2089
|
|
1.0 1 o' c' n c' -0.1118 -1.1990 0.6784
|
|
1.0 1 h c' n c' -0.4825 -0.0591 -0.8262
|
|
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
|
|
1.0 1 h cp cp h 0.0000 4.8228 0.0000
|
|
1.0 1 cp cp np cp 0.0000 6.8193 0.0000
|
|
1.0 1 h cp np cp 0.0000 5.5902 0.0000
|
|
1.0 1 cp cp cp np 0.0000 11.1878 0.0000
|
|
1.0 1 h cp cp np 0.0000 8.6527 0.0000
|
|
1.0 1 np cp np cp 0.0000 3.5336 0.0000
|
|
1.0 1 np cp cp np 0.0000 1.2134 0.0000
|
|
1.0 1 cp np np cp 0.0000 13.3902 0.0000
|
|
1.0 1 cp cp np np 0.0000 6.2778 0.0000
|
|
1.0 1 h cp np np 0.0000 6.1422 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 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 cp cp nh cp -16.9541 6.1871 0.0000
|
|
1.0 1 h cp nh cp 0.0000 1.1896 0.0000
|
|
1.0 1 cp cp cp nh 26.8015 0.9613 0.0000
|
|
1.0 1 h cp cp nh 0.0000 6.3385 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 nh cp np cp 0.0000 27.4546 0.0000
|
|
1.0 1 nh cp cp np 0.0000 12.7701 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 cp nh np 0.0000 4.1700 0.0000
|
|
1.0 1 h cp nh np 0.0000 -1.5328 0.0000
|
|
1.0 1 cp cp np nh 0.0000 40.5311 0.0000
|
|
1.0 1 h cp np nh 0.0000 16.9791 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 cp cp cp op 0.0000 26.4272 0.0000
|
|
1.0 1 h cp cp op 0.0000 5.2006 0.0000
|
|
1.0 1 np cp op cp 0.0000 32.4564 0.0000
|
|
1.0 1 op cp np cp 0.0000 32.9586 0.0000
|
|
1.0 1 np cp cp op 0.0000 -0.4207 0.0000
|
|
1.0 1 op cp np np 0.0000 16.6039 0.0000
|
|
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 cp cp cp sp 0.0000 13.4627 0.0000
|
|
1.0 1 h cp cp sp 0.0000 8.4859 0.0000
|
|
1.0 1 np cp sp cp 0.0000 54.8848 0.0000
|
|
1.0 1 sp cp np cp 0.0000 -0.0974 0.0000
|
|
1.0 1 np cp cp sp 0.0000 -10.5789 0.0000
|
|
1.0 1 sp cp np np 0.0000 -13.8045 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 nh cp cp nh 0.0000 36.5009 0.0000
|
|
1.0 1 cp cp cp o 0.0000 4.8255 0.0000
|
|
1.0 1 h cp cp o 0.0000 5.5432 0.0000
|
|
1.0 1 cp cp o h* 1.1580 3.2697 3.5132
|
|
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
|
|
1.0 1 h c cp cp -5.5679 1.4083 0.3010
|
|
1.0 1 cp cp cp nn 0.0000 -0.5693 0.0000
|
|
1.0 1 h cp cp nn 0.0000 2.2883 0.0000
|
|
1.0 1 cp cp nn h* 0.0000 3.2085 0.0000
|
|
1.0 1 nn cp np cp 0.0000 1.2696 0.0000
|
|
1.0 1 np cp nn h* 0.0000 3.3310 0.0000
|
|
1.0 1 c c n+ h+ -0.5922 -1.2262 0.4264
|
|
1.0 1 h c n+ h+ -0.6980 0.8910 -0.1895
|
|
1.0 1 c c c n+ -8.4467 -6.1110 -2.7141
|
|
1.0 1 h c c n+ -9.8826 -3.7138 -0.1022
|
|
1.0 1 h c n+ c 0.7630 2.6303 -2.5974
|
|
1.0 1 c c n+ c 6.2579 -5.0818 6.0511
|
|
1.0 1 h c c- o- -5.7009 0.7758 -0.4090
|
|
1.0 1 c c c c- -15.9260 -5.9318 -2.5361
|
|
1.0 1 c- c c h -13.6420 -0.8843 0.2118
|
|
1.0 1 c c c- o- 0.6798 0.9388 -1.8478
|
|
1.0 1 nr c+ nr h* 1.5296 4.9027 1.1466
|
|
1.0 1 h c c nr -3.5152 -2.2975 -1.2765
|
|
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 nr c+ nr c -0.1366 8.6368 -3.9926
|
|
1.1 1 n= cr nr h* 1.5296 4.9027 1.1466
|
|
2.0 3 n=1 cr nr h* 1.5296 4.9027 1.1466
|
|
2.0 3 n=2 cr nr h* 1.5296 4.9027 1.1466
|
|
1.1 1 h c c n= -3.5152 -2.2975 -1.2765
|
|
2.0 3 h c c n=1 -3.5152 -2.2975 -1.2765
|
|
2.0 3 h c c n=2 -3.5152 -2.2975 -1.2765
|
|
1.1 1 c c n= cr -1.4041 0.0273 3.4079
|
|
2.0 3 c c n=1 cr -1.4041 0.0273 3.4079
|
|
2.0 3 c c n=2 cr -1.4041 0.0273 3.4079
|
|
1.1 1 c c c n= 0.0000 0.0000 0.0000
|
|
2.0 3 c c c n=1 0.0000 0.0000 0.0000
|
|
2.0 3 c c c n=2 0.0000 0.0000 0.0000
|
|
1.1 1 h c n= c= 5.1711 0.3481 -1.7808
|
|
2.0 3 h c n=1 c= 5.1711 0.3481 -1.7808
|
|
2.0 3 h c n=2 c= 5.1711 0.3481 -1.7808
|
|
1.1 1 nr cr n= c -0.1366 8.6368 -3.9926
|
|
2.0 3 nr cr n=1 c -0.1366 8.6368 -3.9926
|
|
2.0 3 nr cr n=2 c -0.1366 8.6368 -3.9926
|
|
1.3 1 c' c n+ h+ 0.00000 0.0000 0.0000
|
|
1.3 4 c* c n+ h+ 0.00000 0.0000 0.0000
|
|
1.3 1 n+ c c' o' 0.00000 0.0000 0.0000
|
|
1.3 1 n c c o 0.00000 0.0000 0.0000
|
|
1.3 1 cp c c n 0.00000 0.0000 0.0000
|
|
1.3 1 cp c c h 0.00000 0.0000 0.0000
|
|
1.3 1 c' c c cp 0.00000 0.0000 0.0000
|
|
1.3 1 c c cp cp 0.00000 0.0000 0.0000
|
|
1.3 1 c c cp np 0.00000 0.0000 0.0000
|
|
1.3 1 h c cp np 0.00000 0.0000 0.0000
|
|
1.3 1 c cp cp nh 0.00000 0.0000 0.0000
|
|
1.3 1 c cp np cp 0.00000 0.0000 0.0000
|
|
1.3 1 c- c n c' 0.00000 0.0000 0.0000
|
|
1.3 1 c- c n h* 0.00000 0.0000 0.0000
|
|
1.3 1 n c c- o- 0.00000 0.0000 0.0000
|
|
1.3 1 c- c c cp 0.00000 0.0000 0.0000
|
|
1.3 1 n+ c c' n 0.00000 0.0000 0.0000
|
|
1.3 1 c' c c c- 0.00000 0.0000 0.0000
|
|
1.3 1 s c c n 0.00000 0.0000 0.0000
|
|
1.3 1 c' c c s 0.00000 0.0000 0.0000
|
|
1.3 1 c- c c n 0.00000 0.0000 0.0000
|
|
1.3 1 c' c c o 0.00000 0.0000 0.0000
|
|
1.3 4 c* c c n 0.00000 0.0000 0.0000
|
|
1.3 4 c* c c c' 0.00000 0.0000 0.0000
|
|
|
|
|
|
#angle-torsion_3 cff91
|
|
|
|
> 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 h c c h -0.8085 0.5569 -0.2466
|
|
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 c 0.3886 -0.3139 0.1389
|
|
1.0 1 c c= c= c -4.3970 2.5810 0.0000
|
|
2.0 3 c c= c=1 c -4.3970 2.5810 0.0000 -4.3970 2.5810 0.0000
|
|
2.0 3 c c= c=2 c -4.3970 2.5810 0.0000 -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
|
|
2.0 3 c c= c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
|
|
2.0 3 c c= c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
|
|
2.0 3 c c=1 c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
|
|
2.0 3 c c=1 c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
|
|
2.0 3 c c=1 c=2 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
|
|
2.0 3 c c=2 c= h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
|
|
2.0 3 c c=2 c=1 h -5.4082 1.4731 0.0000 -1.5176 3.7112 0.0000
|
|
2.0 3 c c=2 c=2 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
|
|
2.0 3 h c= c=1 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000
|
|
2.0 3 h c= c=2 h -1.8911 3.2540 0.0000 -1.8911 3.2540 0.0000
|
|
1.0 1 c c c= c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
|
|
2.0 3 c c c=1 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
|
|
2.0 3 c c c=2 c= -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
|
|
2.0 3 c c c= c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
|
|
2.0 3 c c c=1 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
|
|
2.0 3 c c c=2 c=1 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
|
|
2.0 3 c c c= c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
|
|
2.0 3 c c c=1 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
|
|
2.0 3 c c c=2 c=2 -0.2409 0.0000 0.3870 -0.1646 0.0000 0.0000
|
|
1.0 1 h c c= c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
|
|
2.0 3 h c c=1 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
|
|
2.0 3 h c c=2 c= 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
|
|
2.0 3 h c c= c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
|
|
2.0 3 h c c=1 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
|
|
2.0 3 h c c=2 c=1 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
|
|
2.0 3 h c c= c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
|
|
2.0 3 h c c=1 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
|
|
2.0 3 h c c=2 c=2 1.5982 0.0000 0.0000 -1.8873 0.0000 0.0000
|
|
1.0 1 c c c= h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000
|
|
2.0 3 c c c=1 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000
|
|
2.0 3 c c c=2 h 0.5311 0.0000 0.0000 -0.9172 0.0000 0.0000
|
|
1.0 1 h c c= h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000
|
|
2.0 3 h c c=1 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000
|
|
2.0 3 h c c=2 h 1.9061 0.0000 0.0000 -0.0677 0.0000 0.0000
|
|
1.0 1 c c c c= 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900
|
|
2.0 3 c c c c=1 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900
|
|
2.0 3 c c c c=2 2.4027 0.0000 0.0000 1.1559 0.0000 -1.2900
|
|
1.0 1 c= c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000
|
|
2.0 3 c=1 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000
|
|
2.0 3 c=2 c c h 0.6083 0.0000 0.0000 -0.8714 0.0000 0.0000
|
|
1.0 1 h c c= c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000
|
|
2.0 3 h c c=1 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000
|
|
2.0 3 h c c=2 c 0.9753 0.0000 0.0000 0.7525 0.0000 0.0000
|
|
1.0 1 c c c= c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000
|
|
2.0 3 c c c=1 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000
|
|
2.0 3 c c c=2 c 2.0729 0.0000 0.0000 -1.9373 0.0000 0.0000
|
|
1.0 1 c= c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c= c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c= c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c= c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c= c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c= c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c= c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c= c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c= c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=1 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=1 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=1 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=1 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=1 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=1 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=1 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=1 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=1 c c=2 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=2 c c= c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=2 c c=1 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=2 c c=2 c= 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=2 c c= c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=2 c c=1 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=2 c c=2 c=1 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=2 c c= c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=2 c c=1 c=2 1.3509 0.0000 -0.8600 -0.2444 0.0000 1.2900
|
|
2.0 3 c=2 c c=2 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
|
|
2.0 3 c= c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
|
|
2.0 3 c= c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
|
|
2.0 3 c=1 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
|
|
2.0 3 c=1 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
|
|
2.0 3 c=1 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
|
|
2.0 3 c=2 c c= h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
|
|
2.0 3 c=2 c c=1 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
|
|
2.0 3 c=2 c c=2 h 4.0231 0.0000 0.0000 0.1654 0.0000 0.0000
|
|
1.0 1 c= c c c= -0.4053 0.0000 0.4300
|
|
2.0 3 c=1 c c c= -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300
|
|
2.0 3 c=2 c c c= -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300
|
|
2.0 3 c=1 c c c=1 -0.4053 0.0000 0.4300
|
|
2.0 3 c=2 c c c=2 -0.4053 0.0000 0.4300
|
|
2.0 3 c=1 c c c=2 -0.4053 0.0000 0.4300 -0.4053 0.0000 0.4300
|
|
1.0 1 h c o c -1.8234 1.6393 0.5144 -0.7777 0.4340 -0.6653
|
|
1.0 1 c c o c -2.7466 1.4877 -0.8955 0.5676 0.9450 0.0703
|
|
1.0 1 h c c o 2.3668 2.4920 -1.0122 -0.1892 0.4918 0.7273
|
|
1.0 1 c c c o 0.5623 -0.3041 -0.4015 0.9672 -0.7566 -1.2331
|
|
1.0 1 o c c o 0.5511 0.9737 -0.6673
|
|
1.0 1 h c o h* -3.4060 1.6396 0.0737 0.0000 -0.2810 -0.5944
|
|
1.0 1 c c o h* -3.5903 2.5225 0.4888 0.8726 -0.3577 0.3888
|
|
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 na h* -3.3430 4.4558 -0.0346 0.2873 -0.8072 -0.0960
|
|
1.0 1 c c na c -2.7883 1.5193 1.4796 1.2031 1.3645 -0.7071
|
|
1.0 1 h c c na 0.5111 1.6328 -1.0155 -1.1075 0.2820 0.8318
|
|
1.0 1 c c c na -1.9225 -1.3450 0.2210 2.0125 0.9440 -2.7612
|
|
1.0 1 na c c na 1.3673 0.4528 -2.7700
|
|
1.0 1 c c s h -0.6045 3.8941 0.8885 1.0193 -0.6016 0.2097
|
|
1.0 1 h c s h -2.2533 2.6948 -0.1723 1.4340 -0.1915 -0.2611
|
|
1.0 1 s c c s -5.0565 -0.6355 0.6015
|
|
1.0 1 h c c s -2.0382 0.2102 -0.9023 0.3322 -0.0519 -0.3553
|
|
1.0 1 c c s c 5.1289 2.0927 -2.4004 -4.5489 0.0886 0.6237
|
|
1.0 1 h c s c 0.5962 3.3479 0.2265 -1.0888 -0.2000 -0.0909
|
|
1.0 1 c s s c -5.9573 3.1622 -1.3506
|
|
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 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 c c c s -2.0927 -0.1498 -1.7848 1.1179 0.3638 0.9423
|
|
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
|
|
1.0 1 s c s h -0.8600 1.2900 1.2900 2.3096 -1.2955 -0.1262
|
|
1.0 4 c c c c* -0.7456 -0.9583 0.8454 -2.5845 -1.2743 1.7141
|
|
1.0 4 c* c c h -1.6930 -0.6252 -0.2148 0.0492 0.7162 -0.2277
|
|
1.0 4 c c c* h 10.6088 -1.1324 -0.0338 1.1057 0.2554 -0.3863
|
|
1.0 4 c c c* o' 11.5375 -0.4216 -0.0784 0.6781 1.4473 -0.1388
|
|
1.0 4 h c c* h 12.6652 -1.0089 -0.0067 -0.5230 0.4954 -0.0989
|
|
1.0 4 h c c* o' 14.4728 0.3339 0.0800 -2.0667 0.9622 -0.2932
|
|
1.0 4 c c c* c 11.8711 0.4675 -0.9932 3.3047 1.6116 0.6520
|
|
1.0 4 h c c* c 13.8143 0.1133 0.1601 1.8624 0.6555 0.1809
|
|
1.0 4 c* c c c* -1.2721 1.3999 2.1186
|
|
1.0 4 h c c* o 13.2959 0.8005 -0.0071 -0.0241 1.4427 0.1212
|
|
1.0 4 o' c* o h* -4.2614 -2.1352 -1.7658 -0.4555 0.2043 -1.0606
|
|
1.0 4 c c* o h* -1.5224 -1.2931 -0.1378 2.2044 0.2483 -1.9797
|
|
1.0 4 o c c* o' 1.1337 -1.1729 1.3341 0.9678 -0.1998 -0.3288
|
|
1.0 4 o' c* o c 5.9732 2.7261 1.9052 2.3573 1.0059 -0.0327
|
|
1.0 4 h c o c* -0.4990 2.8061 -0.0401 -0.3142 -0.8699 0.0971
|
|
1.0 4 c c* o c 0.9701 -2.5169 1.7195 0.8831 -0.8203 0.2405
|
|
1.0 4 c c c* o 10.6972 2.7324 -1.1886 5.2514 1.9751 0.1040
|
|
1.0 4 c c o c* -0.4620 1.4492 -0.6765 -0.0890 -0.9159 0.7229
|
|
1.0 4 h c* o c 3.4954 -3.1904 0.4900 -0.2532 0.4695 0.8187
|
|
1.0 4 c* c o c* -0.3879 0.1303 0.0515 0.6985 -0.4001 -0.4257
|
|
1.0 4 o c c* h -0.1859 0.8282 -0.3060 0.4929 -0.3498 -0.2581
|
|
1.0 4 h c* o h* -0.8264 -1.1986 -1.0607 0.0916 0.8164 -1.3148
|
|
1.0 4 c* c c o -1.5208 -0.2517 -1.4935 0.1954 2.8739 0.2244
|
|
1.0 1 o' c' n c 4.4466 4.0317 1.7129 7.4427 2.1505 -0.2206
|
|
1.0 1 o' c' n h* -2.6238 0.3606 0.5474 2.3848 0.7030 0.1399
|
|
1.0 1 c c' n c 4.2133 2.9302 3.2903 5.9160 1.7856 0.4052
|
|
1.0 1 c c' n h* -2.2134 1.2909 0.9726 1.9306 0.2105 0.0557
|
|
1.0 1 h c c' o' 9.1299 -0.4847 0.3582 -1.4946 0.7308 -0.2083
|
|
1.0 1 h c c' n 7.0950 0.0075 0.6910 2.0013 0.5068 0.8406
|
|
1.0 1 c' c n c' 4.7811 1.8407 1.2990 -2.4085 0.8761 -1.1066
|
|
1.0 1 c c n c' -0.7555 0.0564 1.2177 -1.5230 1.1296 0.7167
|
|
1.0 1 h c n c' -1.5157 2.0781 0.5364 0.0372 -0.3418 -0.0775
|
|
1.0 1 c' c n h* -3.6735 2.0320 0.3780 0.0619 -0.3167 -1.4636
|
|
1.0 1 c c n h* -2.8967 2.7084 -0.0375 -0.5807 0.2041 -0.1384
|
|
1.0 1 h c n h* -3.7022 1.3876 0.2393 -0.3868 0.2041 0.0445
|
|
1.0 1 n c c' o' -1.8188 -2.8142 2.3527 0.9836 3.7792 5.5095
|
|
1.0 1 n c c' n -0.8197 -0.8239 2.4591 -0.0446 0.6377 -6.3639
|
|
1.0 1 c c c' o' 0.0885 -1.3703 -0.5452 0.6750 0.5965 0.6725
|
|
1.0 1 c c c' n 2.1802 -0.0335 -1.3816 2.1221 0.5032 -0.0767
|
|
1.0 1 h c c n -1.2469 1.6933 -1.2081 -1.9820 0.2325 -0.3928
|
|
1.0 1 c' c c h -0.7466 -0.9448 -0.6321 0.0162 1.4211 -1.4092
|
|
1.0 1 h c' n c 0.1359 3.1321 0.2142 6.1827 -0.3528 -0.2149
|
|
1.0 1 h c' n h* -2.1825 2.0443 -0.1457 2.2206 0.5706 -0.0180
|
|
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 c' -0.2607 0.3203 -0.2283 0.0515 -0.0674 -0.0474
|
|
1.0 1 c c n c -0.2874 1.7740 0.2737 1.2928 2.0632 -0.1540
|
|
1.0 1 h c n c -1.7530 1.2998 0.5059 0.3543 -0.3981 -0.1951
|
|
1.0 1 c' c c c' 3.4514 1.2507 -0.0448
|
|
1.0 1 c' c c n -1.3514 -2.3795 -0.2640 -1.5812 -0.8296 -1.6076
|
|
1.0 1 c' c n c 3.4989 -3.5786 -2.2092 -0.4487 2.5120 2.5692
|
|
1.0 1 n c' n h* -2.6748 1.5760 0.0730 0.4592 -0.4613 0.3508
|
|
1.0 1 o' c' n c' -1.5747 2.3997 -0.2851 -0.3038 -0.0548 -0.3188
|
|
1.0 1 h c' n c' -2.5789 2.4858 1.0054 1.6253 -1.2644 0.5926
|
|
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 h cp cp h 0.0000 2.4501 0.0000
|
|
1.0 1 cp cp np cp 0.0000 2.9321 0.0000 0.0000 4.1497 0.0000
|
|
1.0 1 h cp np cp 0.0000 2.8755 0.0000 0.0000 -0.7484 0.0000
|
|
1.0 1 cp cp cp np 0.0000 8.5235 0.0000 0.0000 6.9465 0.0000
|
|
1.0 1 h cp cp np 0.0000 2.6369 0.0000 0.0000 0.9126 0.0000
|
|
1.0 1 np cp np cp 0.0000 4.3346 0.0000 0.0000 5.6896 0.0000
|
|
1.0 1 np cp cp np 0.0000 16.0967 0.0000
|
|
1.0 1 cp np np cp 0.0000 8.9855 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 np 0.0000 3.8763 0.0000 0.0000 0.6485 0.0000
|
|
1.0 1 cp cp nh h* 0.0000 2.3151 0.0000 0.0000 1.0530 0.0000
|
|
1.0 1 h cp nh h* 0.0000 -0.4946 0.0000 0.0000 1.6589 0.0000
|
|
1.0 1 cp cp nh cp 25.2371 4.8848 0.0000 1.0949 6.1583 0.0000
|
|
1.0 1 h cp nh cp 0.0000 1.2580 0.0000 0.0000 0.8392 0.0000
|
|
1.0 1 cp cp cp nh -9.9278 -5.3449 0.0000 -7.0296 -6.3611 0.0000
|
|
1.0 1 h cp cp nh 0.0000 3.8936 0.0000 0.0000 2.6686 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 nh cp np cp 0.0000 6.1188 0.0000 0.0000 2.0666 0.0000
|
|
1.0 1 nh cp cp np 0.0000 12.8485 0.0000 0.0000 7.4493 0.0000
|
|
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 cp nh np 0.0000 28.9149 0.0000 0.0000 7.0823 0.0000
|
|
1.0 1 h cp nh np 0.0000 2.2090 0.0000 0.0000 -1.1106 0.0000
|
|
1.0 1 cp cp np nh 0.0000 0.5148 0.0000 0.0000 12.1184 0.0000
|
|
1.0 1 h cp np nh 0.0000 6.9505 0.0000 0.0000 -1.8868 0.0000
|
|
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 cp cp cp op 0.0000 15.0720 0.0000 0.0000 22.8370 0.0000
|
|
1.0 1 h cp cp op 0.0000 3.1723 0.0000 0.0000 -1.6882 0.0000
|
|
1.0 1 np cp op cp 0.0000 45.0848 0.0000 0.0000 43.8973 0.0000
|
|
1.0 1 op cp np cp 0.0000 11.8323 0.0000 0.0000 8.4649 0.0000
|
|
1.0 1 np cp cp op 0.0000 0.9449 0.0000 0.0000 12.6989 0.0000
|
|
1.0 1 op cp np np 0.0000 7.3738 0.0000 0.0000 5.0348 0.0000
|
|
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 cp cp cp sp 0.0000 2.2824 0.0000 0.0000 4.7164 0.0000
|
|
1.0 1 h cp cp sp 0.0000 3.2082 0.0000 0.0000 2.4807 0.0000
|
|
1.0 1 np cp sp cp 0.0000 69.7354 0.0000 0.0000 59.0299 0.0000
|
|
1.0 1 sp cp np cp 0.0000 22.0468 0.0000 0.0000 6.6427 0.0000
|
|
1.0 1 np cp cp sp 0.0000 2.3897 0.0000 0.0000 4.2033 0.0000
|
|
1.0 1 sp cp np np 0.0000 23.0599 0.0000 0.0000 3.3755 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 nh cp cp nh 0.0000 23.0437 0.0000
|
|
1.0 1 cp cp cp o 0.0000 10.0155 0.0000 0.0000 1.7404 0.0000
|
|
1.0 1 h cp cp o 0.0000 1.8729 0.0000 0.0000 2.5706 0.0000
|
|
1.0 1 cp cp o h* -5.1360 -1.0122 0.0000 4.6852 0.0230 -0.5980
|
|
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
|
|
1.0 1 h c cp cp 4.6266 0.1632 0.0461 0.2251 0.6548 0.1237
|
|
1.0 1 cp cp cp nn 0.0000 9.0901 0.0000 0.0000 -6.0882 0.0000
|
|
1.0 1 h cp cp nn 0.0000 2.9813 0.0000 0.0000 0.2787 0.0000
|
|
1.0 1 cp cp nn h* 0.0000 1.2616 0.0000 0.0000 0.7744 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 nn h* 0.0000 -1.7963 0.0000 0.0000 1.5019 0.0000
|
|
1.0 1 c c n+ h+ -3.5237 -0.3880 -0.4954 -2.1025 -0.9363 0.4381
|
|
1.0 1 h c n+ h+ -2.4112 -0.4658 -0.0738 -1.7705 -0.8407 -0.2881
|
|
1.0 1 c c c n+ -0.9595 0.7467 -1.9504 -0.1098 -0.2380 0.1934
|
|
1.0 1 h c c n+ -3.4109 0.6476 -0.9584 -2.8694 1.6172 -1.4627
|
|
1.0 1 h c n+ c -0.0839 1.5477 -0.2284 1.6840 0.4087 0.4293
|
|
1.0 1 c c n+ c -1.2877 4.8056 1.1481 -3.7682 2.7464 -1.6272
|
|
1.0 1 h c c- o- 12.0720 0.2388 -0.0426 -4.2825 1.1254 -0.1481
|
|
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 h 1.6575 -0.4577 0.3610 3.9318 2.2235 0.3670
|
|
1.0 1 c c c- o- 13.2220 1.3271 -0.3941 2.9333 2.2593 -0.5573
|
|
1.0 1 nr c+ nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
|
|
1.0 1 h c c nr -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
|
|
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 nr c+ nr 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
|
|
2.0 3 n=1 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
|
|
2.0 3 n=2 cr nr h* -1.9886 2.4637 -0.3427 1.9914 1.1009 0.0573
|
|
1.1 1 h c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
|
|
2.0 3 h c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
|
|
2.0 3 h c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
|
|
1.1 1 c c n= cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
|
|
2.0 3 c c n=1 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
|
|
2.0 3 c c n=2 cr -3.6726 1.1461 -1.0045 -1.3328 3.4229 0.0281
|
|
1.1 1 c c c n= -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
|
|
2.0 3 c c c n=1 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
|
|
2.0 3 c c c n=2 -2.0979 1.8611 -1.6888 -0.1216 1.8930 -0.5667
|
|
1.1 1 h c n= cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
|
|
2.0 3 h c n=1 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
|
|
2.0 3 h c n=2 cr -2.6999 -0.3540 -0.8903 -1.2402 -0.1664 -1.6410
|
|
1.1 1 nr cr n= c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
|
|
2.0 3 nr cr n=1 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
|
|
2.0 3 nr cr n=2 c 4.4676 3.8223 -1.9571 1.8816 1.1008 0.5286
|
|
1.3 1 c' c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 4 c* c n+ h+ 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 n+ c c' o' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 n c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 cp c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 cp c c h 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c' c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c c cp cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 h c cp np 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c cp cp nh 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c cp np cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c- c n c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c- c n h* 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 n c c- o- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c- c c cp 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 n+ c c' n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c' c c c- 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 s c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c' c c s 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c- c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 1 c' c c o 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 4 c* c c n 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
1.3 4 c* c c c' 0.00000 0.0000 0.0000 0.0000 0.0000 0.0000
|
|
|
|
|
|
#torsion-torsion_1 cff91
|
|
|
|
> E = F * cos(phi) * cos(phi') }
|
|
|
|
!Ver Ref I J K L M F
|
|
!---- --- ---- ---- ---- ---- ---- --------
|
|
|
|
#wilson_out_of_plane cff91
|
|
|
|
> E = K * (Chi - Chi0)^2
|
|
|
|
!Ver Ref I J K L K Chi0
|
|
!---- --- ---- ---- ---- ---- ------- ----
|
|
1.0 1 c c= c= h 2.0765 0.0
|
|
1.0 1 c= c= h h 2.8561 0.0
|
|
1.0 1 c c= c c= 2.0568 0.0
|
|
1.0 1 c na c h* 0.0000 0.0
|
|
1.0 1 c na h* h* 0.0000 0.0
|
|
1.0 1 c na c c 0.0000 0.0
|
|
1.0 4 c c* h o' 38.4069 0.0
|
|
1.0 4 c c* c o' 38.7949 0.0
|
|
1.0 4 h c* h o' 37.8733 0.0
|
|
1.0 4 c c* o o' 46.9264 0.0
|
|
1.0 4 h c* o o' 45.3800 0.0
|
|
1.0 1 c c' n o' 24.3329 0.0
|
|
1.0 1 c n c' h* 0.0000 0.0
|
|
1.0 1 h c' n o' 23.1691 0.0
|
|
1.0 1 c' n h* h* 0.0000 0.0
|
|
1.0 1 c n c c' 0.0000 0.0
|
|
1.0 1 n c' n o' 27.0615 0.0
|
|
1.0 1 c' n c' h* 0.0000 0.0
|
|
1.0 1 cp cp cp h 7.6012 0.0
|
|
1.0 1 cp cp h np 10.4920 0.0
|
|
1.0 1 h cp np np 14.3802 0.0
|
|
1.0 1 cp nh cp h* 5.9154 0.0
|
|
1.0 1 cp cp h nh 7.9682 0.0
|
|
1.0 1 h cp nh np 8.8464 0.0
|
|
1.0 1 cp nh h* np 4.9959 0.0
|
|
1.0 1 cp cp h op 8.1654 0.0
|
|
1.0 1 h cp np op 10.8102 0.0
|
|
1.0 1 cp cp h sp 5.5684 0.0
|
|
1.0 1 h cp np sp 7.3414 0.0
|
|
1.0 1 h cp nh nh 10.2877 0.0
|
|
1.0 1 cp cp cp nh 8.3206 0.0
|
|
1.0 1 cp cp cp cp 7.1794 0.0
|
|
1.0 1 cp cp cp o 13.0421 0.0
|
|
1.0 1 c cp cp cp 6.9644 0.0
|
|
1.0 1 cp cp cp nn 10.7855 0.0
|
|
1.0 1 cp nn h* h* 0.0000 0.0
|
|
1.0 1 nn cp np np 15.0921 0.0
|
|
1.0 1 c c- o- o- 44.1500 0.0
|
|
1.0 1 h c- o- o- 45.7520 0.0
|
|
1.0 1 c+ nr h* h* 1.0035 0.0
|
|
1.0 1 nr c+ nr nr 54.4060 0.0
|
|
1.0 1 c nr c+ h* 0.3176 0.0
|
|
1.1 1 cr nr h* h* 1.0035 0.0
|
|
1.1 1 n= cr nr nr 54.4060 0.0
|
|
1.1 1 c n= cr h* 0.3176 0.0
|
|
1.3 1 cp cp c np 10.4920 0.0
|
|
|
|
|
|
#angle-angle cff91
|
|
|
|
> E = K * (Theta - Theta0) * (Theta' - Theta0')
|
|
|
|
! J' I' K'
|
|
!Ver Ref I J K K
|
|
!---- --- ---- ---- ---- ---- -------
|
|
1.0 1 h c h h -0.3157
|
|
1.0 1 h c c h -0.4825
|
|
1.0 1 c c h h 0.2738
|
|
1.0 1 c c c h -1.3199
|
|
1.0 1 c c h c 0.1184
|
|
1.0 1 c c c c -0.1729
|
|
1.0 1 c c= c= h 0.0000
|
|
1.0 1 c= c= c h 0.0000
|
|
1.0 1 c c= h c= 0.0000
|
|
1.0 1 c c c= h 0.9747
|
|
1.0 1 c= c c h -1.4639
|
|
1.0 1 h c c= h -8.2464
|
|
1.0 1 c c h c= 4.1941
|
|
1.0 1 c= c h h -0.1141
|
|
1.0 1 h c= c= h 0.0000
|
|
1.0 1 c= c= h h 0.0000
|
|
1.0 1 c c= c= c 0.0000
|
|
1.0 1 c c= c c= 0.0000
|
|
1.0 1 c= c c= h -6.5349
|
|
1.0 1 c= c h c= 0.4530
|
|
1.0 1 h c o h 2.1283
|
|
1.0 1 h c h o 2.4259
|
|
1.0 1 c c o h 0.1689
|
|
1.0 1 h c c o 2.5926
|
|
1.0 1 c c h o 3.9177
|
|
1.0 1 c c c o -0.8330
|
|
1.0 1 c c o c -3.5744
|
|
1.0 1 c na c h* -10.1289
|
|
1.0 1 c na h* c -1.6152
|
|
1.0 1 c na c c 0.4261
|
|
1.0 1 h* na c h* -9.9147
|
|
1.0 1 c na h* h* -6.1569
|
|
1.0 1 c c c na 2.1001
|
|
1.0 1 c c na c 5.9412
|
|
1.0 1 c c na h -2.5301
|
|
1.0 1 h c c na 0.5381
|
|
1.0 1 h c na h -3.5496
|
|
1.0 1 c c h na 2.4286
|
|
1.0 1 h c h na 2.4321
|
|
1.0 1 c c s h -0.0668
|
|
1.0 1 h c c s -3.0031
|
|
1.0 1 h c s h -0.0640
|
|
1.0 1 c c h s 2.7985
|
|
1.0 1 h c h s 0.5086
|
|
1.0 1 h c s s -1.3396
|
|
1.0 1 s c h s 0.4976
|
|
1.0 1 c c s c -0.8766
|
|
1.0 1 c c c s -0.2564
|
|
1.0 4 c c c c* -0.4167
|
|
1.0 4 c* c c h -4.5020
|
|
1.0 4 c c c* c -2.2400
|
|
1.0 4 c c c* h 0.8378
|
|
1.0 4 c c h c* 1.0992
|
|
1.0 4 h c* c o' 0.0000
|
|
1.0 4 c c* h o' 0.0000
|
|
1.0 4 c c* o' h 0.0000
|
|
1.0 4 h c c* h -0.3879
|
|
1.0 4 c* c h h -1.7653
|
|
1.0 4 c c* c o' 0.0000
|
|
1.0 4 c c* o' c 0.0000
|
|
1.0 4 h c* o' h 0.0000
|
|
1.0 4 h c* h o' 0.0000
|
|
1.0 4 c c* o' o 0.0000
|
|
1.0 4 o c* c o' 0.0000
|
|
1.0 4 c c* o o' 0.0000
|
|
1.0 4 h c c* o 4.7955
|
|
1.0 4 c* c o h -2.9540
|
|
1.0 4 c* c h o -0.4690
|
|
1.0 4 h c* o' o 0.0000
|
|
1.0 4 h c* o o' 0.0000
|
|
1.0 4 o c* h o' 0.0000
|
|
1.0 1 c c' o' n 0.0000
|
|
1.0 1 c c' n o' 0.0000
|
|
1.0 1 n c' c o' 0.0000
|
|
1.0 1 c n c' h* -1.4745
|
|
1.0 1 c' n c h* -3.4515
|
|
1.0 1 c n h* c' -4.1671
|
|
1.0 1 c c n c' 3.9738
|
|
1.0 1 c' c n h 3.0270
|
|
1.0 1 c c c' n 5.6826
|
|
1.0 1 h c c' n 0.0575
|
|
1.0 1 c c n h -0.6931
|
|
1.0 1 c' c c n -0.8489
|
|
1.0 1 h c c n -3.3697
|
|
1.0 1 c' c h n -1.6511
|
|
1.0 1 c c h n -0.8896
|
|
1.0 1 c c c' h 2.0403
|
|
1.0 1 c' c c h -1.8202
|
|
1.0 1 c c h c' 1.0827
|
|
1.0 1 h c c' h -3.4976
|
|
1.0 1 c' c h h -3.3867
|
|
1.0 1 h c n h 2.5621
|
|
1.0 1 h c h n 4.2659
|
|
1.0 1 h c' o' n 0.0000
|
|
1.0 1 h c' n o' 0.0000
|
|
1.0 1 n c' h o' 0.0000
|
|
1.0 1 h* n c' h* -5.8763
|
|
1.0 1 c' n h* h* -2.9106
|
|
1.0 1 c n c' c 3.7692
|
|
1.0 1 c n c c' -5.1828
|
|
1.0 1 c c n c -0.5000
|
|
1.0 1 c c c n 0.1524
|
|
1.0 1 n c' n o' 0.0000
|
|
1.0 1 n c' o' n 0.0000
|
|
1.0 1 c' n c' h* 0.1551
|
|
1.0 1 c' n h* c' -1.1643
|
|
1.0 1 cp cp cp h 0.0000
|
|
1.0 1 cp cp h cp 0.0000
|
|
1.0 1 cp cp np h 0.0000
|
|
1.0 1 h cp cp np 0.0000
|
|
1.0 1 cp cp h np 0.0000
|
|
1.0 1 h cp np np 0.0000
|
|
1.0 1 np cp h np 0.0000
|
|
1.0 1 cp nh h* cp 0.0000
|
|
1.0 1 cp nh cp h* 0.0000
|
|
1.0 1 cp cp nh h 0.0000
|
|
1.0 1 h cp cp nh 0.0000
|
|
1.0 1 cp cp h nh 0.0000
|
|
1.0 1 h cp nh np 0.0000
|
|
1.0 1 h cp np nh 0.0000
|
|
1.0 1 nh cp h np 0.0000
|
|
1.0 1 cp nh np h* 0.0000
|
|
1.0 1 h* nh cp np 0.0000
|
|
1.0 1 cp nh h* np 0.0000
|
|
1.0 1 cp cp op h 0.0000
|
|
1.0 1 h cp cp op 0.0000
|
|
1.0 1 cp cp h op 0.0000
|
|
1.0 1 h cp op np 0.0000
|
|
1.0 1 h cp np op 0.0000
|
|
1.0 1 np cp h op 0.0000
|
|
1.0 1 cp cp sp h 0.0000
|
|
1.0 1 h cp cp sp 0.0000
|
|
1.0 1 cp cp h sp 0.0000
|
|
1.0 1 h cp sp np 0.0000
|
|
1.0 1 h cp np sp 0.0000
|
|
1.0 1 np cp h sp 0.0000
|
|
1.0 1 h cp nh nh 0.0000
|
|
1.0 1 nh cp h nh 0.0000
|
|
1.0 1 cp cp cp nh 0.0000
|
|
1.0 1 cp cp nh cp 0.0000
|
|
1.0 1 cp cp cp cp 0.0000
|
|
1.0 1 cp cp cp o 0.0000
|
|
1.0 1 cp cp o cp 0.0000
|
|
1.0 1 c cp cp cp 0.0000
|
|
1.0 1 cp cp c cp 0.0000
|
|
1.0 1 h c cp h 3.0118
|
|
1.0 1 cp c h h 2.3794
|
|
1.0 1 cp cp cp nn 0.0000
|
|
1.0 1 cp cp nn cp 0.0000
|
|
1.0 1 h* nn cp h* -10.3104
|
|
1.0 1 cp nn h* h* -7.6640
|
|
1.0 1 nn cp np np 0.0000
|
|
1.0 1 np cp nn np 0.0000
|
|
1.0 1 h+ n+ h+ h+ -1.9852
|
|
1.0 1 h+ n+ c h+ -3.6257
|
|
1.0 1 c n+ h+ h+ -2.0310
|
|
1.0 1 c c n+ h 7.0292
|
|
1.0 1 h c c n+ 6.0274
|
|
1.0 1 h c n+ h 7.3365
|
|
1.0 1 c c h n+ 4.2440
|
|
1.0 1 h c h n+ 3.5475
|
|
1.0 1 c c n+ c -4.2781
|
|
1.0 1 c c c n+ -6.4251
|
|
1.0 1 c n+ c h+ -1.9692
|
|
1.0 1 c n+ h+ c -3.8350
|
|
1.0 1 c n+ c c -1.5155
|
|
1.0 1 c- c h h 2.7254
|
|
1.0 1 h c c- h -1.8086
|
|
1.0 1 o- c- c o- 0.0000
|
|
1.0 1 c c- o- o- 0.0000
|
|
1.0 1 c- c c h -1.0033
|
|
1.0 1 c c c- h -0.0414
|
|
1.0 1 c c h c- 2.4594
|
|
1.0 1 c c c c- -7.2391
|
|
1.0 1 c c c- c -13.2630
|
|
1.0 1 h c- o- o- 0.0000
|
|
1.0 1 o- c- h o- 0.0000
|
|
1.0 1 h* nr c+ h* 0.0000
|
|
1.0 1 c+ nr h* h* 0.0000
|
|
1.0 1 nr c+ nr nr 0.0000
|
|
1.1 1 h* nr cr h* 0.0000
|
|
1.1 1 cr nr h* h* 0.0000
|
|
1.1 1 n= cr nr nr 0.0000
|
|
1.1 1 nr cr n= nr 0.0000
|
|
1.0 1 h c c nr 1.0909
|
|
1.0 1 c c nr h -1.3055
|
|
1.0 1 c c h nr 2.7533
|
|
1.0 1 h c nr h -2.9474
|
|
1.0 1 h c h nr 1.7680
|
|
1.0 1 c+ nr c h* 0.0000
|
|
1.0 1 c nr c+ h* 0.0000
|
|
1.0 1 c nr h* c+ 0.0000
|
|
1.1 1 h c c n= 1.0909
|
|
1.1 1 c c n= h -1.3055
|
|
1.1 1 c c h n= 2.7533
|
|
1.1 1 h c n= h -2.9474
|
|
1.1 1 h c h n= 1.7680
|
|
1.3 1 c' c n+ h 3.0270
|
|
1.3 1 c' c h n+ -1.6511
|
|
1.3 1 h c c' n+ 0.0575
|
|
1.3 1 cp c c h -1.8202
|
|
1.3 1 c c h cp 1.0827
|
|
1.3 1 c c cp h 2.0403
|
|
1.3 1 np cp c cp 0.0000
|
|
1.3 1 c cp cp np 0.0000
|
|
1.3 1 c cp np cp 0.0000
|
|
1.3 1 c- c n h 3.0270
|
|
1.3 1 c- c h n -1.6511
|
|
1.3 1 c c n c- 3.9738
|
|
1.3 1 h c c- n 0.0575
|
|
1.3 1 c c c- n 5.6826
|
|
1.3 1 c- c c n -0.8489
|
|
1.3 1 c c n+ c' 3.9738
|
|
1.3 1 c' c c n+ -0.8489
|
|
1.3 1 c c c' n+ 5.6826
|
|
|
|
#bond-bond_1_3 cff91
|
|
|
|
> E = K(b,b') * (R - R0) * (R' - R0')
|
|
|
|
!Ver Ref I J I' J' K
|
|
!---- --- ---- ---- ---- ---- -------
|
|
1.0 1 cp cp cp cp -73.6169
|
|
1.0 1 cp cp cp h -6.2741
|
|
1.0 1 h cp cp h -1.7077
|
|
1.0 1 cp cp np cp -114.6133
|
|
1.0 1 h cp np cp 0.7474
|
|
1.0 1 cp cp cp np -114.6133
|
|
1.0 1 h cp cp np 0.7474
|
|
1.0 1 np cp np cp -133.9418
|
|
1.0 1 np cp cp np -133.9418
|
|
1.0 1 cp np np cp -133.9418
|
|
1.0 1 cp cp np np -149.4151
|
|
1.0 1 h cp np np -3.4334
|
|
1.0 1 cp cp nh h* -23.4360
|
|
1.1 1 cp cp nh hi -23.4360
|
|
1.0 1 h cp nh h* -1.9118
|
|
1.1 1 h cp nh hi -1.9118
|
|
1.0 1 cp cp nh cp -40.3954
|
|
1.0 1 h cp nh cp -6.2449
|
|
1.0 1 cp cp cp nh -40.3954
|
|
1.0 1 h cp cp nh -6.2449
|
|
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 nh cp np cp -54.0505
|
|
1.0 1 nh cp cp np -54.0505
|
|
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 cp nh np -66.7435
|
|
1.0 1 h cp nh np -1.3024
|
|
1.0 1 cp cp np nh -66.7435
|
|
1.0 1 h cp np nh -1.3024
|
|
1.0 1 cp cp op cp -73.8410
|
|
1.0 1 h cp op cp -1.7133
|
|
1.0 1 cp cp cp op -73.8410
|
|
1.0 1 h cp cp op -1.7133
|
|
1.0 1 np cp op cp -114.6594
|
|
1.0 1 op cp np cp -114.6594
|
|
1.0 1 np cp cp op -114.6594
|
|
1.0 1 op cp np np -101.5242
|
|
1.0 1 cp cp sp cp -54.3603
|
|
1.0 1 h cp sp cp 0.5491
|
|
1.0 1 cp cp cp sp -54.3603
|
|
1.0 1 h cp cp sp 0.5491
|
|
1.0 1 np cp sp cp -87.1462
|
|
1.0 1 sp cp np cp -87.1462
|
|
1.0 1 np cp cp sp -87.1462
|
|
1.0 1 sp cp np np -89.5542
|
|
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 nh cp cp nh -71.6221
|
|
1.0 1 cp cp cp o -2.2436
|
|
1.0 1 h cp cp o 2.0517
|
|
1.0 1 cp cp o h* 1.1590
|
|
1.0 1 c cp cp cp 2.5085
|
|
1.0 1 c cp cp h 0.8743
|
|
1.0 1 h c cp cp -3.4826
|
|
1.0 1 cp cp cp nn -9.7999
|
|
1.0 1 h cp cp nn -1.0746
|
|
1.0 1 cp cp nn h* 4.2366
|
|
1.0 1 nn cp np cp 6.4383
|
|
1.0 1 np cp nn h* -5.1852
|
|
|
|
|
|
|
|
|
|
#quadratic_bond cff91_auto
|
|
|
|
> E = K2 * (R - R0)^2
|
|
|
|
!Ver Ref I J R0 K2
|
|
!---- --- ---- ---- ------- --------
|
|
2.0 2 c3m_ c3m_ 1.5100 322.7158
|
|
2.0 2 c3m_ c4m_ 1.5260 322.7158
|
|
2.0 2 c3m_ c_ 1.5260 322.7158
|
|
2.0 2 c3m_ c'_ 1.5200 283.0924
|
|
2.0 2 c3m_ cp_ 1.5100 283.0924
|
|
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_ ct_ 1.4000 340.0000
|
|
2.0 6 c3m_ ct2_ 1.4000 340.0000
|
|
2.0 2 c3m_ na_ 1.4700 356.5988
|
|
2.0 2 c3m_ n3m_ 1.4850 356.5988
|
|
2.0 2 c3m_ n4m_ 1.4700 356.5988
|
|
2.0 2 c3m_ n_ 1.4600 377.5752
|
|
2.0 2 c3m_ np_ 1.4750 336.8000
|
|
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+_ 1.4620 270.8836
|
|
2.0 2 c3m_ o_ 1.4250 273.2000
|
|
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_ op_ 1.3800 346.5484
|
|
2.0 2 c3m_ s_ 1.8000 228.0000
|
|
2.0 2 c3m_ sp_ 1.7700 242.5324
|
|
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_ h_ 1.1050 340.6175
|
|
2.0 2 c3m_ p_ 1.7500 249.1344
|
|
2.0 2 c3m_ f_ 1.3630 496.0000
|
|
2.0 2 c3m_ cl_ 1.7610 314.0000
|
|
2.0 2 c3m_ br_ 1.9200 223.6000
|
|
2.0 2 c3m_ si_ 1.8090 238.0000
|
|
2.0 2 c3m_ i_ 2.1200 200.0000
|
|
2.0 2 c4m_ c4m_ 1.5520 322.7158
|
|
2.0 2 c4m_ c_ 1.5260 322.7158
|
|
2.0 2 c4m_ c'_ 1.5200 283.0924
|
|
2.0 2 c4m_ cp_ 1.5100 283.0924
|
|
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_ ct_ 1.4000 340.0000
|
|
2.0 6 c4m_ ct2_ 1.4000 340.0000
|
|
2.0 2 c4m_ na_ 1.4700 356.5988
|
|
2.0 2 c4m_ n3m_ 1.4700 356.5988
|
|
2.0 2 c4m_ n4m_ 1.4670 356.5988
|
|
2.0 2 c4m_ n_ 1.4600 377.5752
|
|
2.0 2 c4m_ np_ 1.4750 336.8000
|
|
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+_ 1.4620 270.8836
|
|
2.0 2 c4m_ o_ 1.4250 273.2000
|
|
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_ op_ 1.3800 346.5484
|
|
2.0 2 c4m_ s_ 1.8000 228.0000
|
|
2.0 2 c4m_ sp_ 1.7700 242.5324
|
|
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_ h_ 1.1050 340.6175
|
|
2.0 2 c4m_ p_ 1.7500 249.1344
|
|
2.0 2 c4m_ f_ 1.3630 496.0000
|
|
2.0 2 c4m_ cl_ 1.7610 314.0000
|
|
2.0 2 c4m_ br_ 1.9200 223.6000
|
|
2.0 2 c4m_ si_ 1.8090 238.0000
|
|
2.0 2 c4m_ i_ 2.1200 200.0000
|
|
2.0 2 c_ n3m_ 1.4700 356.5988
|
|
2.0 2 c_ n4m_ 1.4700 356.5988
|
|
2.0 2 c'_ n3m_ 1.4460 272.0000
|
|
2.0 2 c'_ n4m_ 1.4000 332.0000
|
|
2.0 2 c'_ s3e_ 1.7700 175.0035
|
|
2.0 2 c'_ s4e_ 1.7700 175.0035
|
|
2.0 2 cp_ n3m_ 1.4200 280.0000
|
|
2.0 2 cp_ n4m_ 1.4200 280.0000
|
|
2.0 2 cp_ s3e 1.7300 228.0000
|
|
2.0 2 cp_ s4e 1.7300 228.0000
|
|
2.0 2 c=_ n3m_ 1.4370 273.7168
|
|
2.0 2 c=_ n4m_ 1.4370 273.7168
|
|
2.0 3 c=_1 n3m_ 1.4370 273.7168
|
|
2.0 3 c=_1 n4m_ 1.4370 273.7168
|
|
2.0 3 c=_2 n3m_ 1.4370 273.7168
|
|
2.0 3 c=_2 n4m_ 1.4370 273.7168
|
|
2.0 3 c=_3 n3m_ 1.4370 273.7168
|
|
2.0 3 c=_3 n4m_ 1.4370 273.7168
|
|
2.0 2 c=_ s3e_ 1.7750 254.9440
|
|
2.0 2 c=_ s4e_ 1.7750 254.9440
|
|
2.0 3 c=_1 s3e_ 1.7750 254.9440
|
|
2.0 3 c=_1 s4e_ 1.7750 254.9440
|
|
2.0 3 c=_2 s3e_ 1.7750 254.9440
|
|
2.0 3 c=_2 s4e_ 1.7750 254.9440
|
|
2.0 3 c=_3 s3e_ 1.7750 254.9440
|
|
2.0 3 c=_3 s4e_ 1.7750 254.9440
|
|
2.0 2 ct_ n3m_ 1.3820 286.8096
|
|
2.0 6 ct2_ n3m_ 1.3820 286.8096
|
|
2.0 2 ct_ n4m_ 1.3820 286.8096
|
|
2.0 6 ct2_ n4m_ 1.3820 286.8096
|
|
2.0 2 ct_ s3e_ 1.7200 271.4328
|
|
2.0 6 ct2_ s3e_ 1.7200 271.4328
|
|
2.0 2 ct_ s4e_ 1.7200 271.4328
|
|
2.0 6 ct2_ s4e_ 1.7200 271.4328
|
|
2.0 2 na_ n3m_ 1.3940 220.8000
|
|
2.0 2 na_ n4m_ 1.3940 220.8000
|
|
2.0 2 na_ s3e_ 1.7320 206.9404
|
|
2.0 2 na_ s4e_ 1.7320 206.9404
|
|
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 221.6968
|
|
2.0 2 n3m_ np_ 1.3670 274.4968
|
|
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+_ 1.3940 211.1592
|
|
2.0 2 n3m_ o_ 1.3250 301.3500
|
|
2.0 2 n3m_ op_ 1.3120 274.1760
|
|
2.0 2 n3m_ o'_ 1.3120 246.5760
|
|
2.0 2 n3m_ s_ 1.7320 206.9404
|
|
2.0 2 n3m_ sp_ 1.7020 190.9752
|
|
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_ p_ 1.6820 210.5400
|
|
2.0 2 n3m_ h_ 1.0260 457.4592
|
|
2.0 2 n3m_ f_ 1.3520 200.9852
|
|
2.0 2 n3m_ cl_ 1.6890 226.4260
|
|
2.0 2 n3m_ br_ 1.8370 203.8340
|
|
2.0 2 n3m_ i_ 2.0230 184.0104
|
|
2.0 2 n3m_ si_ 1.7920 204.4236
|
|
2.0 2 n4m_ n4m_ 1.3940 220.8000
|
|
2.0 2 n4m_ n_ 1.3670 221.6968
|
|
2.0 2 n4m_ np_ 1.3670 274.4968
|
|
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+_ 1.3940 211.1592
|
|
2.0 2 n4m_ o_ 1.3250 301.3500
|
|
2.0 2 n4m_ op_ 1.3120 274.1760
|
|
2.0 2 n4m_ o'_ 1.3120 246.5760
|
|
2.0 2 n4m_ s_ 1.7320 206.9404
|
|
2.0 2 n4m_ sp_ 1.7020 190.9752
|
|
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_ p_ 1.6820 210.5400
|
|
2.0 2 n4m_ h_ 1.0260 457.4592
|
|
2.0 2 n4m_ f_ 1.3520 200.9852
|
|
2.0 2 n4m_ cl_ 1.6890 226.4260
|
|
2.0 2 n4m_ br_ 1.8370 203.8340
|
|
2.0 2 n4m_ i_ 2.0230 184.0104
|
|
2.0 2 n4m_ si_ 1.7920 204.4236
|
|
2.0 2 n_ s3e_ 1.7050 210.6208
|
|
2.0 2 n_ s4e_ 1.7050 210.6208
|
|
2.0 2 np_ s3e_ 1.7050 263.4208
|
|
2.0 2 np_ s4e_ 1.7050 263.4208
|
|
2.0 2 n=_ s3e_ 1.7050 263.4208
|
|
2.0 2 n=_ s4e_ 1.7050 263.4208
|
|
2.0 3 n=_1 s3e_ 1.7050 263.4208
|
|
2.0 3 n=_1 s4e_ 1.7050 263.4208
|
|
2.0 3 n=_2 s3e_ 1.7050 263.4208
|
|
2.0 3 n=_2 s4e_ 1.7050 263.4208
|
|
2.0 3 n=_3 s3e_ 1.7050 263.4208
|
|
2.0 3 n=_3 s4e_ 1.7050 263.4208
|
|
2.0 2 o_ s3e_ 1.6930 288.0848
|
|
2.0 2 o_ s4e_ 1.6930 288.0848
|
|
2.0 2 op_ s3e_ 1.6800 266.7748
|
|
2.0 2 op_ s4e_ 1.6800 266.7748
|
|
2.0 2 o'_ s3e_ 1.6500 239.5744
|
|
2.0 2 o'_ s4e_ 1.6500 239.5744
|
|
2.0 2 s_ s3e_ 2.1000 160.0000
|
|
2.0 2 s_ s4e_ 2.1000 160.0000
|
|
2.0 2 sp_ s3e_ 2.0400 175.1260
|
|
2.0 2 sp_ s4e_ 2.0400 175.1260
|
|
2.0 2 s'_ s3e_ 2.0400 189.9260
|
|
2.0 2 s'_ s4e_ 2.0400 189.9260
|
|
2.0 2 s3e_ s3e_ 2.0000 180.0000
|
|
2.0 2 s3e_ s4e_ 2.0000 180.0000
|
|
2.0 2 s3e_ p_ 2.0200 186.8792
|
|
2.0 2 s3e_ h_ 1.3300 274.1288
|
|
2.0 2 s3e_ f_ 1.6900 204.8184
|
|
2.0 2 s3e_ cl_ 2.0270 212.0812
|
|
2.0 2 s3e_ br_ 2.1750 187.8836
|
|
2.0 2 s3e_ i_ 2.3610 167.7624
|
|
2.0 2 s3e_ si_ 2.1300 177.2928
|
|
2.0 2 s4e_ s4e_ 2.0000 180.0000
|
|
2.0 2 s4e_ p_ 2.0200 186.8792
|
|
2.0 2 s4e_ h_ 1.3300 274.1288
|
|
2.0 2 s4e_ f_ 1.6900 204.8184
|
|
2.0 2 s4e_ cl_ 2.0270 212.0812
|
|
2.0 2 s4e_ br_ 2.1750 187.8836
|
|
2.0 2 s4e_ i_ 2.3610 167.7624
|
|
2.0 2 s4e_ si_ 2.1300 177.2928
|
|
2.0 2 c_ c_ 1.5260 322.7158
|
|
2.0 2 c_ c'_ 1.5200 283.0924
|
|
2.0 2 c_ cp_ 1.5100 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_ ct_ 1.4000 340.0000
|
|
2.0 6 c_ ct2_ 1.4000 340.0000
|
|
2.0 2 c_ na_ 1.4700 356.5988
|
|
2.0 2 c_ n_ 1.4600 377.5752
|
|
2.0 2 c_ np_ 1.4750 336.8000
|
|
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+_ 1.4620 270.8836
|
|
2.0 2 c_ o_ 1.4250 273.2000
|
|
2.0 2 c_ op_ 1.3800 346.5484
|
|
2.0 2 c_ o'_ 1.3800 318.9484
|
|
2.0 2 c_ s_ 1.8000 228.0000
|
|
2.0 2 c_ sp_ 1.7700 242.5324
|
|
2.0 2 c_ s'_ 1.7700 257.3324
|
|
2.0 2 c_ h_ 1.1050 340.6175
|
|
2.0 2 c_ p_ 1.7500 249.1344
|
|
2.0 2 c_ f_ 1.3630 496.0000
|
|
2.0 2 c_ cl_ 1.7610 314.0000
|
|
2.0 2 c_ br_ 1.9200 223.6000
|
|
2.0 2 c_ si_ 1.8090 238.0000
|
|
2.0 2 c_ i_ 2.1200 200.0000
|
|
2.0 2 c'_ c'_ 1.5000 266.4000
|
|
2.0 2 c'_ cp_ 1.5000 284.3316
|
|
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'_ ct_ 1.4200 311.1492
|
|
2.0 6 c'_ ct2_ 1.4200 311.1492
|
|
2.0 2 c'_ n_ 1.3600 388.0000
|
|
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'_ np_ 1.4050 296.2996
|
|
2.0 2 c'_ o_ 1.3400 400.0000
|
|
2.0 2 c'_ o'_ 1.2200 615.3220
|
|
2.0 2 c'_ o-_ 1.2500 572.8860
|
|
2.0 2 c'_ op_ 1.3500 294.1008
|
|
2.0 2 c'_ s_ 1.7700 175.0035
|
|
2.0 2 c'_ s'_ 1.6110 510.2775
|
|
2.0 2 c'_ s-_ 1.6800 280.3060
|
|
2.0 2 c'_ sp_ 1.7400 215.3532
|
|
2.0 2 c'_ h_ 1.1050 340.6175
|
|
2.0 2 c'_ p_ 1.7200 241.3820
|
|
2.0 2 c'_ f_ 1.3900 217.7092
|
|
2.0 2 c'_ cl_ 1.7270 249.8588
|
|
2.0 2 c'_ br_ 1.8750 228.2808
|
|
2.0 2 c'_ si_ 1.8300 239.3552
|
|
2.0 2 c'_ i_ 2.0610 208.6024
|
|
2.0 2 cp_ cp_ 1.3900 480.0000
|
|
2.0 2 cp_ c=_ 1.5000 322.8000
|
|
2.0 3 cp_ c=_1 1.5000 322.8000
|
|
2.0 3 cp_ c=_2 1.5000 322.8000
|
|
2.0 3 cp_ c=_3 1.5000 322.8000
|
|
2.0 2 cp_ ct_ 1.4000 321.6716
|
|
2.0 6 cp_ ct2_ 1.4000 321.6716
|
|
2.0 2 cp_ na_ 1.4120 257.7752
|
|
2.0 2 cp_ n_ 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_ np_ 1.3500 440.0000
|
|
2.0 2 cp_ n+_ 1.4120 251.3344
|
|
2.0 2 cp_ o_ 1.3700 384.0000
|
|
2.0 2 cp_ o'_ 1.3300 297.4852
|
|
2.0 2 cp_ op_ 1.3700 420.0000
|
|
2.0 2 cp_ s_ 1.7300 228.0000
|
|
2.0 2 cp_ s'_ 1.7200 239.8024
|
|
2.0 2 cp_ sp_ 1.7106 320.0000
|
|
2.0 2 cp_ h_ 1.0800 363.4164
|
|
2.0 2 cp_ p_ 1.7000 235.0428
|
|
2.0 2 cp_ f_ 1.3630 496.0000
|
|
2.0 2 cp_ cl_ 1.7610 314.0000
|
|
2.0 2 cp_ br_ 1.9200 223.6000
|
|
2.0 2 cp_ i_ 2.0410 217.4512
|
|
2.0 2 cp_ si_ 1.8100 225.1676
|
|
2.0 2 ci_ ci_ 1.3900 280.0000
|
|
2.0 2 ci_ ni_ 1.3800 320.0000
|
|
2.0 2 ci_ h_ 1.0800 363.4164
|
|
2.0 2 c=_ c=_ 1.3300 655.2000
|
|
2.0 3 c=_3 c=_3 1.3300 655.2000
|
|
2.0 3 c=_1 c=_3 1.3300 655.2000
|
|
2.0 3 c=_2 c=_2 1.4100 480.0000
|
|
2.0 3 c=_1 c=_2 1.4800 320.0000
|
|
2.0 3 c=_1 c=_1 1.4800 320.0000
|
|
2.0 3 c=_2 c=_3 1.4800 320.0000
|
|
2.0 2 c=_ ct_ 1.4250 337.6424
|
|
2.0 6 c=_ ct2_ 1.3300 655.2000
|
|
2.0 2 c=_ na_ 1.4370 273.7168
|
|
2.0 2 c=_ n_ 1.4100 279.0740
|
|
2.0 3 c=_1 ct_ 1.4250 337.6424
|
|
2.0 3 c=_1 ct2_ 1.4250 337.6424
|
|
2.0 3 c=_1 na_ 1.4370 273.7168
|
|
2.0 3 c=_1 n_ 1.4100 279.0740
|
|
2.0 3 c=_2 ct_ 1.4250 337.6424
|
|
2.0 3 c=_2 ct2_ 1.3300 655.2000
|
|
2.0 3 c=_2 na_ 1.4370 273.7168
|
|
2.0 3 c=_2 n_ 1.4100 279.0740
|
|
2.0 3 c=_3 ct_ 1.4250 337.6424
|
|
2.0 3 c=_3 ct2_ 1.3300 655.2000
|
|
2.0 3 c=_3 na_ 1.4370 273.7168
|
|
2.0 3 c=_3 n_ 1.4100 279.0740
|
|
2.0 2 c=_ n=_ 1.2600 560.0000
|
|
2.0 3 c=_3 n=_3 1.2600 560.0000
|
|
2.0 3 c=_1 n=_3 1.2600 560.0000
|
|
2.0 3 c=_3 n=_1 1.2600 560.0000
|
|
2.0 3 c=_2 n=_2 1.3430 493.5268
|
|
2.0 3 c=_1 n=_2 1.4100 331.8740
|
|
2.0 3 c=_2 n=_1 1.4100 331.8740
|
|
2.0 3 c=_1 n=_1 1.4100 331.8740
|
|
2.0 3 c=_3 n=_2 1.4100 331.8740
|
|
2.0 3 c=_2 n=_3 1.4100 331.8740
|
|
2.0 2 c=_ np_ 1.4100 331.8740
|
|
2.0 2 c=_ o_ 1.3680 355.1988
|
|
2.0 2 c=_ op_ 1.3550 340.5116
|
|
2.0 2 c=_ o'_ 1.3550 312.9116
|
|
2.0 2 c=_ h_ 1.0900 361.6000
|
|
2.0 2 c=_ p_ 1.7250 250.9988
|
|
2.0 2 c=_ s_ 1.7750 254.9440
|
|
2.0 2 c=_ sp_ 1.7450 240.9880
|
|
2.0 2 c=_ s'_ 1.7450 255.7880
|
|
2.0 2 c=_ f_ 1.3950 285.1320
|
|
2.0 2 c=_ cl_ 1.7320 278.5132
|
|
2.0 2 c=_ br_ 1.8800 253.7008
|
|
2.0 2 c=_ i_ 2.0660 233.4432
|
|
2.0 2 c=_ si_ 1.8350 241.0424
|
|
2.0 3 c=_1 np_ 1.4100 331.8740
|
|
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 o'_ 1.3550 312.9116
|
|
2.0 3 c=_1 h_ 1.0900 361.6000
|
|
2.0 3 c=_1 p_ 1.7250 250.9988
|
|
2.0 3 c=_1 s_ 1.7750 254.9440
|
|
2.0 3 c=_1 sp_ 1.7450 240.9880
|
|
2.0 3 c=_1 s'_ 1.7450 255.7880
|
|
2.0 3 c=_1 f_ 1.3950 285.1320
|
|
2.0 3 c=_1 cl_ 1.7320 278.5132
|
|
2.0 3 c=_1 br_ 1.8800 253.7008
|
|
2.0 3 c=_1 i_ 2.0660 233.4432
|
|
2.0 3 c=_1 si_ 1.8350 241.0424
|
|
2.0 3 c=_2 np_ 1.4100 331.8740
|
|
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 o'_ 1.3550 312.9116
|
|
2.0 3 c=_2 h_ 1.0900 361.6000
|
|
2.0 3 c=_2 p_ 1.7250 250.9988
|
|
2.0 3 c=_2 s_ 1.7750 254.9440
|
|
2.0 3 c=_2 sp_ 1.7450 240.9880
|
|
2.0 3 c=_2 s'_ 1.7450 255.7880
|
|
2.0 3 c=_2 f_ 1.3950 285.1320
|
|
2.0 3 c=_2 cl_ 1.7320 278.5132
|
|
2.0 3 c=_2 br_ 1.8800 253.7008
|
|
2.0 3 c=_2 i_ 2.0660 233.4432
|
|
2.0 3 c=_2 si_ 1.8350 241.0424
|
|
2.0 3 c=_3 np_ 1.4100 331.8740
|
|
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 o'_ 1.3550 312.9116
|
|
2.0 3 c=_3 h_ 1.0900 361.6000
|
|
2.0 3 c=_3 p_ 1.7250 250.9988
|
|
2.0 3 c=_3 s_ 1.7750 254.9440
|
|
2.0 3 c=_3 sp_ 1.7450 240.9880
|
|
2.0 3 c=_3 s'_ 1.7450 255.7880
|
|
2.0 3 c=_3 f_ 1.3950 285.1320
|
|
2.0 3 c=_3 cl_ 1.7320 278.5132
|
|
2.0 3 c=_3 br_ 1.8800 253.7008
|
|
2.0 3 c=_3 i_ 2.0660 233.4432
|
|
2.0 3 c=_3 si_ 1.8350 241.0424
|
|
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_ nt_ 1.1580 880.0000
|
|
2.0 2 ct_ na_ 1.3820 286.8096
|
|
2.0 2 ct_ n_ 1.3550 289.4448
|
|
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+_ 1.3820 278.3768
|
|
2.0 2 ct_ o_ 1.3130 367.8164
|
|
2.0 2 ct_ s_ 1.7200 271.4328
|
|
2.0 2 ct_ op_ 1.3000 346.4680
|
|
2.0 2 ct_ o'_ 1.3000 318.8680
|
|
2.0 2 ct_ sp_ 1.6900 256.0344
|
|
2.0 2 ct_ s'_ 1.6900 270.8344
|
|
2.0 2 ct_ p_ 1.6700 273.4668
|
|
2.0 2 ct_ h_ 1.0530 316.9016
|
|
2.0 2 ct_ f_ 1.3400 278.3932
|
|
2.0 2 ct_ cl_ 1.6770 292.1952
|
|
2.0 2 ct_ br_ 1.8250 268.8528
|
|
2.0 2 ct_ i_ 2.0110 248.9268
|
|
2.0 2 ct_ si_ 1.7800 267.2964
|
|
2.0 6 ct2_ ct2_ 1.2040 800.0000
|
|
2.0 6 ct2_ nt_ 1.1580 880.0000
|
|
2.0 6 ct2_ na_ 1.3820 286.8096
|
|
2.0 6 ct2_ n_ 1.3550 289.4448
|
|
2.0 6 ct2_ n=_ 1.2600 560.0000
|
|
2.0 6 ct2_ n=_1 1.3550 342.2448
|
|
2.0 6 ct2_ n=_2 1.2600 560.0000
|
|
2.0 6 ct2_ n=_3 1.2600 560.0000
|
|
2.0 6 ct2_ n+_ 1.3820 278.3768
|
|
2.0 6 ct2_ o_ 1.3130 367.8164
|
|
2.0 6 ct2_ s_ 1.7200 271.4328
|
|
2.0 6 ct2_ op_ 1.3000 346.4680
|
|
2.0 6 ct2_ o'_ 1.1600 615.3220
|
|
2.0 6 ct2_ sp_ 1.6900 256.0344
|
|
2.0 6 ct2_ s'_ 1.6000 510.2775
|
|
2.0 6 ct2_ p_ 1.6700 273.4668
|
|
2.0 6 ct2_ h_ 1.0530 316.9016
|
|
2.0 6 ct2_ f_ 1.3400 278.3932
|
|
2.0 6 ct2_ cl_ 1.6770 292.1952
|
|
2.0 6 ct2_ br_ 1.8250 268.8528
|
|
2.0 6 ct2_ i_ 2.0110 248.9268
|
|
2.0 6 ct2_ si_ 1.7800 267.2964
|
|
2.0 2 na_ na_ 1.3940 220.8000
|
|
2.0 2 na_ n_ 1.3670 221.6968
|
|
2.0 2 na_ np_ 1.3670 274.4968
|
|
2.0 2 na_ n=_ 1.3670 274.4968
|
|
2.0 3 na_ n=_1 1.3670 274.4968
|
|
2.0 3 na_ n=_2 1.3670 274.4968
|
|
2.0 3 na_ n=_3 1.3670 274.4968
|
|
2.0 2 na_ n+_ 1.3940 211.1592
|
|
2.0 2 na_ o_ 1.3250 301.3500
|
|
2.0 2 na_ s_ 1.7320 206.9404
|
|
2.0 2 na_ op_ 1.3120 274.1760
|
|
2.0 2 na_ o'_ 1.3120 246.5760
|
|
2.0 2 na_ sp_ 1.7020 190.9752
|
|
2.0 2 na_ s'_ 1.7020 205.7752
|
|
2.0 2 na_ p_ 1.6820 210.5400
|
|
2.0 2 na_ h_ 1.0260 457.4592
|
|
2.0 2 na_ f_ 1.3520 200.9852
|
|
2.0 2 na_ cl_ 1.6890 226.4260
|
|
2.0 2 na_ br_ 1.8370 203.8340
|
|
2.0 2 na_ i_ 2.0230 184.0104
|
|
2.0 2 na_ si_ 1.7920 204.4236
|
|
2.0 2 n_ n_ 1.3400 220.0000
|
|
2.0 2 n_ np_ 1.3400 272.8000
|
|
2.0 2 n_ n=_ 1.3400 272.8000
|
|
2.0 3 n_ n=_1 1.3400 272.8000
|
|
2.0 3 n_ n=_2 1.3400 272.8000
|
|
2.0 3 n_ n=_3 1.3400 272.8000
|
|
2.0 2 n_ n+_ 1.3670 210.6360
|
|
2.0 2 n_ o_ 1.2980 301.2632
|
|
2.0 2 n_ s_ 1.7050 210.6208
|
|
2.0 2 n_ op_ 1.2850 267.1080
|
|
2.0 2 n_ o'_ 1.2850 239.5080
|
|
2.0 2 n_ sp_ 1.6750 193.4844
|
|
2.0 2 n_ s'_ 1.6750 208.2844
|
|
2.0 2 n_ p_ 1.6550 219.9524
|
|
2.0 2 n_ h_ 1.0260 483.4512
|
|
2.0 2 n_ f_ 1.3250 189.3856
|
|
2.0 2 n_ cl_ 1.6620 227.5604
|
|
2.0 2 n_ br_ 1.8100 206.3980
|
|
2.0 2 n_ i_ 1.9960 186.6972
|
|
2.0 2 n_ si_ 1.7650 216.8064
|
|
2.0 2 np_ np_ 1.3400 408.0000
|
|
2.0 2 np_ n=_ 1.3400 325.6000
|
|
2.0 3 np_ n=_1 1.3400 325.6000
|
|
2.0 3 np_ n=_2 1.3400 325.6000
|
|
2.0 3 np_ n=_3 1.3400 325.6000
|
|
2.0 2 np_ n+_ 1.3670 263.4360
|
|
2.0 2 np_ o_ 1.2980 354.0632
|
|
2.0 2 np_ o'_ 1.2850 292.3080
|
|
2.0 2 np_ o-_ 1.2850 319.9080
|
|
2.0 2 np_ op_ 1.2850 319.9080
|
|
2.0 2 np_ s_ 1.7050 263.4208
|
|
2.0 2 np_ s'_ 1.6750 261.0844
|
|
2.0 2 np_ sp_ 1.6750 246.2844
|
|
2.0 2 np_ p_ 1.6550 272.7524
|
|
2.0 2 np_ h_ 1.0260 483.4512
|
|
2.0 2 np_ f_ 1.3250 242.1856
|
|
2.0 2 np_ cl_ 1.6620 280.3604
|
|
2.0 2 np_ br_ 1.8100 259.1980
|
|
2.0 2 np_ i_ 1.9960 239.4972
|
|
2.0 2 np_ si_ 1.7650 269.6064
|
|
2.0 2 n=_ n=_ 1.2100 651.2000
|
|
2.0 3 n=_3 n=_3 1.2100 651.2000
|
|
2.0 3 n=_1 n=_3 1.2100 651.2000
|
|
2.0 3 n=_2 n=_2 1.2760 488.0000
|
|
2.0 3 n=_1 n=_2 1.3400 325.6000
|
|
2.0 3 n=_1 n=_1 1.3400 325.6000
|
|
2.0 2 n=_2 n=_3 1.3400 325.6000
|
|
2.0 2 n=_ n+_ 1.3670 263.4360
|
|
2.0 2 n=_ o_ 1.2980 354.0632
|
|
2.0 3 n=_1 n+_ 1.3670 263.4360
|
|
2.0 3 n=_1 o_ 1.2980 354.0632
|
|
2.0 3 n=_2 n+_ 1.3670 263.4360
|
|
2.0 3 n=_2 o_ 1.2980 354.0632
|
|
2.0 3 n=_3 n+_ 1.3670 263.4360
|
|
2.0 3 n=_3 o_ 1.2980 354.0632
|
|
2.0 2 n=_ o'_ 1.1600 575.8720
|
|
2.0 3 n=_1 o'_ 1.2850 292.3080
|
|
2.0 3 n=_2 o'_ 1.2225 434.0900
|
|
2.0 3 n=_3 o'_ 1.1600 575.8720
|
|
2.0 2 n=_ o-_ 1.2850 319.9080
|
|
2.0 3 n=_1 o-_ 1.2850 319.9080
|
|
2.0 3 n=_2 o-_ 1.2850 319.9080
|
|
2.0 3 n=_3 o-_ 1.2850 319.9080
|
|
2.0 2 n=_ op_ 1.2850 319.9080
|
|
2.0 3 n=_1 op_ 1.2850 319.9080
|
|
2.0 3 n=_2 op_ 1.2850 319.9080
|
|
2.0 3 n=_3 op_ 1.2850 319.9080
|
|
2.0 2 n=_ s_ 1.7050 263.4208
|
|
2.0 3 n=_1 s_ 1.7050 263.4208
|
|
2.0 3 n=_2 s_ 1.7050 263.4208
|
|
2.0 2 n=_3 s_ 1.7050 263.4208
|
|
2.0 2 n=_ sp_ 1.6750 246.2844
|
|
2.0 3 n=_1 sp_ 1.6750 246.2844
|
|
2.0 3 n=_2 sp_ 1.6750 246.2844
|
|
2.0 2 n=_3 sp_ 1.6750 246.2844
|
|
2.0 2 n=_ s'_ 1.5900 489.2400
|
|
2.0 3 n=_1 s'_ 1.6750 261.0844
|
|
2.0 3 n=_2 s'_ 1.6325 375.1624
|
|
2.0 3 n=_3 s'_ 1.5900 489.2400
|
|
2.0 2 n=_ p_ 1.6550 272.7524
|
|
2.0 2 n=_ h_ 1.0380 551.2061
|
|
2.0 2 n=_ f_ 1.3250 242.1856
|
|
2.0 2 n=_ cl_ 1.6620 280.3604
|
|
2.0 2 n=_ br_ 1.8100 259.1980
|
|
2.0 2 n=_ i_ 1.9960 239.4972
|
|
2.0 2 n=_ si_ 1.7650 269.6064
|
|
2.0 3 n=_1 p_ 1.6550 272.7524
|
|
2.0 3 n=_1 h_ 1.0380 551.2061
|
|
2.0 3 n=_1 f_ 1.3250 242.1856
|
|
2.0 3 n=_1 cl_ 1.6620 280.3604
|
|
2.0 3 n=_1 br_ 1.8100 259.1980
|
|
2.0 3 n=_1 i_ 1.9960 239.4972
|
|
2.0 3 n=_1 si_ 1.7650 269.6064
|
|
2.0 3 n=_2 p_ 1.6550 272.7524
|
|
2.0 3 n=_2 h_ 1.0380 551.2061
|
|
2.0 3 n=_2 f_ 1.3250 242.1856
|
|
2.0 3 n=_2 cl_ 1.6620 280.3604
|
|
2.0 3 n=_2 br_ 1.8100 259.1980
|
|
2.0 3 n=_2 i_ 1.9960 239.4972
|
|
2.0 3 n=_2 si_ 1.7650 269.6064
|
|
2.0 3 n=_3 p_ 1.6550 272.7524
|
|
2.0 3 n=_3 h_ 1.0380 551.2061
|
|
2.0 3 n=_3 f_ 1.3250 242.1856
|
|
2.0 3 n=_3 cl_ 1.6620 280.3604
|
|
2.0 3 n=_3 br_ 1.8100 259.1980
|
|
2.0 3 n=_3 i_ 1.9960 239.4972
|
|
2.0 3 n=_3 si_ 1.7650 269.6064
|
|
2.0 2 n+_ n+_ 1.3940 193.5604
|
|
2.0 2 n+_ o_ 1.3250 291.0020
|
|
2.0 2 n+_ s_ 1.7320 200.1168
|
|
2.0 2 n+_ op_ 1.3120 261.7060
|
|
2.0 2 n+_ o'_ 1.3120 234.1060
|
|
2.0 2 n+_ sp_ 1.7020 183.2952
|
|
2.0 2 n+_ s'_ 1.7020 198.0952
|
|
2.0 2 n+_ p_ 1.6820 209.1536
|
|
2.0 2 n+_ h_ 1.0650 461.1848
|
|
2.0 2 n+_ f_ 1.3520 178.0372
|
|
2.0 2 n+_ cl_ 1.6890 217.7248
|
|
2.0 2 n+_ br_ 1.8370 196.5940
|
|
2.0 2 n+_ i_ 2.0230 177.2764
|
|
2.0 2 n+_ si_ 1.7920 206.9412
|
|
2.0 2 nz_ nz_ 1.0976 1632.4955
|
|
2.0 2 nt_ nt_ 1.0976 1632.4955
|
|
2.0 2 o_ o_ 1.2080 833.6868
|
|
2.0 2 o_ s_ 1.6930 288.0848
|
|
2.0 2 o_ op_ 1.2430 350.7720
|
|
2.0 2 o_ o'_ 1.2430 323.1720
|
|
2.0 2 o_ sp_ 1.6330 271.9584
|
|
2.0 2 o_ s'_ 1.6330 286.7584
|
|
2.0 2 o_ p_ 1.6100 245.2000
|
|
2.0 2 o_ si_ 1.6650 392.8000
|
|
2.0 2 o_ h_ 0.9600 493.8480
|
|
2.0 2 o_ f_ 1.4180 224.0000
|
|
2.0 2 o_ cl_ 1.6500 307.0632
|
|
2.0 2 o_ br_ 1.7980 284.7988
|
|
2.0 2 o_ i_ 1.9840 264.9868
|
|
2.0 2 o'_ o'_ 1.1100 484.8000
|
|
2.0 2 o'_ op_ 1.2300 272.4000
|
|
2.0 2 o'_ s_ 1.5900 360.4188
|
|
2.0 2 o'_ sp_ 1.5600 341.2736
|
|
2.0 2 o'_ s'_ 1.5400 421.5188
|
|
2.0 2 o'_ p_ 1.4800 524.0000
|
|
2.0 2 o'_ h_ 0.9830 458.4610
|
|
2.0 2 o'_ f_ 1.2700 204.0505
|
|
2.0 2 o'_ cl_ 1.6070 251.7939
|
|
2.0 2 o'_ br_ 1.7550 233.2954
|
|
2.0 2 o'_ i_ 1.9410 213.2317
|
|
2.0 2 o'_ si_ 1.6500 454.7464
|
|
2.0 2 op_ op_ 1.2300 300.0000
|
|
2.0 2 op_ s_ 1.6800 266.7748
|
|
2.0 2 op_ sp_ 1.6500 247.8440
|
|
2.0 2 op_ s'_ 1.6200 262.9744
|
|
2.0 2 op_ p_ 1.6300 286.0904
|
|
2.0 2 op_ h_ 0.9830 486.0610
|
|
2.0 2 op_ f_ 1.2700 231.6505
|
|
2.0 2 op_ cl_ 1.6070 279.3939
|
|
2.0 2 op_ br_ 1.7550 260.8954
|
|
2.0 2 op_ i_ 1.9410 240.8317
|
|
2.0 2 op_ si 1.5870 292.2400
|
|
2.0 2 o-_ p_ 1.4800 428.0000
|
|
2.0 2 s_ s_ 2.0547 180.0000
|
|
2.0 2 s_ sp_ 2.0400 175.1260
|
|
2.0 2 s_ s'_ 2.0400 189.9260
|
|
2.0 2 s_ p_ 2.0200 186.8792
|
|
2.0 2 s_ h_ 1.3300 274.1288
|
|
2.0 2 s_ f_ 1.6900 204.8184
|
|
2.0 2 s_ cl_ 2.0270 212.0812
|
|
2.0 2 s_ br_ 2.1750 187.8836
|
|
2.0 2 s_ i_ 2.3610 167.7624
|
|
2.0 2 s_ si_ 2.1300 177.2928
|
|
2.0 2 s'_ s'_ 1.9700 320.0000
|
|
2.0 2 s'_ p_ 1.9700 255.2524
|
|
2.0 2 s'_ h_ 1.3730 316.8138
|
|
2.0 2 s'_ f_ 1.6600 195.3021
|
|
2.0 2 s'_ cl_ 1.9970 211.1368
|
|
2.0 2 s'_ br_ 2.1450 187.6017
|
|
2.0 2 s'_ i_ 2.3310 167.6272
|
|
2.0 2 s'_ si_ 2.0800 247.5744
|
|
2.0 2 s-_ p_ 1.9800 210.9800
|
|
2.0 2 sp_ sp_ 2.0100 160.0000
|
|
2.0 2 sp_ s'_ 1.9900 240.0000
|
|
2.0 2 sp_ p_ 1.9900 175.1796
|
|
2.0 2 sp_ h_ 1.3730 236.5449
|
|
2.0 2 sp_ f_ 1.6600 180.5021
|
|
2.0 2 sp_ cl_ 1.9970 196.3368
|
|
2.0 2 sp_ br_ 2.1450 172.8017
|
|
2.0 2 sp_ i_ 2.3310 152.8272
|
|
2.0 2 sp_ si_ 2.1000 167.4260
|
|
2.0 2 p_ p_ 1.9700 176.0000
|
|
2.0 2 p_ h_ 1.4300 224.0000
|
|
2.0 2 p_ f_ 1.5400 230.3664
|
|
2.0 2 p_ cl_ 2.0430 208.8228
|
|
2.0 2 p_ br_ 2.1800 183.1472
|
|
2.0 2 p_ i_ 2.3110 162.7080
|
|
2.0 2 p_ si_ 1.9170 168.2072
|
|
2.0 2 h_ h_ 0.7461 398.7301
|
|
2.0 2 h_ f_ 1.0230 520.7304
|
|
2.0 2 h_ cl_ 1.3600 345.9024
|
|
2.0 2 h_ br_ 1.5080 314.1728
|
|
2.0 2 h_ i_ 1.6940 292.0432
|
|
2.0 2 h_ si_ 1.4630 288.3168
|
|
2.0 2 d_ d_ 0.7416 398.2392
|
|
2.0 2 f_ f_ 1.4170 259.0683
|
|
2.0 2 f_ cl_ 1.6470 207.1180
|
|
2.0 2 f_ br_ 1.7950 193.5000
|
|
2.0 2 f_ i_ 1.9810 174.1664
|
|
2.0 2 f_ si_ 1.5870 297.3400
|
|
2.0 2 cl_ cl_ 1.9880 236.5339
|
|
2.0 2 cl_ br_ 2.1320 209.1876
|
|
2.0 2 cl_ i_ 2.3180 189.3396
|
|
2.0 2 cl_ si_ 2.0870 207.9748
|
|
2.0 2 br_ br_ 2.2900 175.6329
|
|
2.0 2 br_ i_ 2.4660 165.6156
|
|
2.0 2 br_ si_ 2.2350 180.2320
|
|
2.0 2 i_ i_ 2.6620 123.2110
|
|
2.0 2 i_ si_ 2.4210 158.9664
|
|
2.0 2 si_ si_ 2.1900 144.0000
|
|
|
|
#quadratic_angle cff91_auto
|
|
|
|
> E = K2 * (Theta - Theta0)^2
|
|
|
|
!Ver Ref I J K Theta0 K2
|
|
!---- --- ---- ---- ---- -------- -------
|
|
2.0 2 c3m_ c3m_ c3m_ 60.0000 46.0000
|
|
2.0 2 c3m_ c3m_ *7 109.5000 46.0000
|
|
2.0 2 c4m_ c3m_ *7 109.5000 46.0000
|
|
2.0 2 c_ c3m_ *7 109.5000 46.0000
|
|
2.0 2 n_ c3m_ *6 109.5000 50.0000
|
|
2.0 2 n3m_ c3m_ *6 109.5000 50.0000
|
|
2.0 2 n4m_ c3m_ *6 109.5000 50.0000
|
|
2.0 2 n3m_ c3m_ c3m_ 60.0000 50.0000
|
|
2.0 2 n3m_ c3m_ n3m_ 60.0000 50.0000
|
|
2.0 2 n_ c3m_ c_ 112.0000 50.0000
|
|
2.0 2 n_ c3m_ c3m_ 112.0000 50.0000
|
|
2.0 2 n_ c3m_ c4m_ 112.0000 50.0000
|
|
2.0 2 o_ c3m_ *5 109.5000 70.0000
|
|
2.0 2 o'_ c3m_ *5 109.5000 70.0000
|
|
2.0 2 o3e_ c3m_ *5 109.5000 70.0000
|
|
2.0 2 o3e_ c3m_ c3m_ 60.0000 70.0000
|
|
2.0 2 o4e_ c3m_ *5 109.5000 70.0000
|
|
2.0 2 s_ c3m_ *4 109.5000 62.0000
|
|
2.0 2 s'_ c3m_ *4 109.5000 62.0000
|
|
2.0 2 s3e_ c3m_ *4 109.5000 62.0000
|
|
2.0 2 s3e_ c3m_ c3m_ 60.0000 62.0000
|
|
2.0 2 s3e_ c3m_ s3e_ 60.0000 62.0000
|
|
2.0 2 s4e_ c3m_ *4 109.5000 62.0000
|
|
2.0 2 h_ c3m_ *2 109.5000 44.0000
|
|
2.0 2 f_ c3m_ *3 107.8000 95.0000
|
|
2.0 2 f_ c3m_ h_ 107.1000 62.0000
|
|
2.0 2 si_ c3m_ *1 112.3000 34.6000
|
|
2.0 2 * c3m_ * 109.5000 60.0000
|
|
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_ o4e_ 91.8400 70.0000
|
|
2.0 2 c4m_ c4m_ s4e_ 94.5900 62.0000
|
|
2.0 2 c3m_ c4m_ *7 109.5000 46.0000
|
|
2.0 2 c4m_ c4m_ *7 109.5000 46.0000
|
|
2.0 2 c4m_ c4m_ o_ 121.0000 46.0000
|
|
2.0 2 c_ c4m_ *7 109.5000 46.0000
|
|
2.0 2 n_ c4m_ *6 109.5000 50.0000
|
|
2.0 2 n3m_ c4m_ *6 109.5000 50.0000
|
|
2.0 2 n4m_ c4m_ *6 109.5000 50.0000
|
|
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 n_ c4m_ c_ 112.0000 50.0000
|
|
2.0 2 n_ c4m_ c3m_ 112.0000 50.0000
|
|
2.0 2 n_ c4m_ c4m_ 112.0000 50.0000
|
|
2.0 2 o_ c4m_ *5 109.5000 70.0000
|
|
2.0 2 o'_ c4m_ *5 109.5000 70.0000
|
|
2.0 2 o3e_ c4m_ *5 109.5000 70.0000
|
|
2.0 2 o4e_ c4m_ *5 109.5000 70.0000
|
|
2.0 2 o4e_ c4m_ o4e_ 90.0000 70.0000
|
|
2.0 2 o4e_ c4m_ s4e_ 89.0000 70.0000
|
|
2.0 2 s_ c4m_ *4 109.5000 62.0000
|
|
2.0 2 s'_ c4m_ *4 109.5000 62.0000
|
|
2.0 2 s3e_ c4m_ *4 109.5000 62.0000
|
|
2.0 2 s4e_ c4m_ s4e_ 91.0000 62.0000
|
|
2.0 2 s4e_ c4m_ *4 109.5000 62.0000
|
|
2.0 2 h_ c4m_ *2 109.5000 44.0000
|
|
2.0 2 f_ c4m_ *3 107.8000 95.0000
|
|
2.0 2 f_ c4m_ h_ 107.1000 62.0000
|
|
2.0 2 si_ c4m_ *1 112.3000 34.6000
|
|
2.0 2 * c4m_ * 109.5000 60.0000
|
|
2.0 2 c3m_ c_ *7 109.5000 46.0000
|
|
2.0 2 c4m_ c_ *7 109.5000 46.0000
|
|
2.0 2 n3m_ c_ *6 109.5000 50.0000
|
|
2.0 2 n4m_ c_ *6 109.5000 50.0000
|
|
2.0 2 n3m_ c_ c_ 114.0000 50.0000
|
|
2.0 2 n4m_ c_ c_ 114.0000 50.0000
|
|
2.0 2 n_ c_ c3m_ 114.0000 50.0000
|
|
2.0 2 n_ c_ c4m_ 114.0000 50.0000
|
|
2.0 2 s3m_ c_ *4 109.5000 62.0000
|
|
2.0 2 s4m_ c_ *4 109.5000 62.0000
|
|
2.0 2 c3m_ c'_ *9 120.0000 40.0000
|
|
2.0 2 c4m_ c'_ *9 120.0000 40.0000
|
|
2.0 2 n3m_ c'_ *8 120.0000 53.5000
|
|
2.0 2 n4m_ c'_ *8 120.0000 53.5000
|
|
2.0 2 s3e_ c'_ *5 120.0000 40.0000
|
|
2.0 2 s4e_ c'_ *5 120.0000 40.0000
|
|
2.0 2 n3m_ c'_ c_ 114.0000 82.0000
|
|
2.0 2 n4m_ c'_ c_ 114.0000 82.0000
|
|
2.0 2 o'_ c'_ n3m_ 125.0000 145.0000
|
|
2.0 2 o'_ c'_ n4m_ 123.0000 145.0000
|
|
2.0 2 c3m_ cp_ *7 120.0000 80.0000
|
|
2.0 2 c4m_ cp_ *7 120.0000 80.0000
|
|
2.0 2 n3m_ cp_ *6 120.0000 102.0000
|
|
2.0 2 n4m_ cp_ *6 120.0000 102.0000
|
|
2.0 2 s3e_ cp_ *4 120.0000 89.0000
|
|
2.0 2 s4e_ cp_ *4 120.0000 89.0000
|
|
2.0 2 c3m_ c=_ *7 120.0000 36.2000
|
|
2.0 2 c4m_ c=_ *7 120.0000 36.2000
|
|
2.0 2 n3m_ c=_ *6 120.0000 90.0000
|
|
2.0 2 n4m_ c=_ *6 120.0000 90.0000
|
|
2.0 2 s3e_ c=_ *4 120.0000 40.0000
|
|
2.0 2 s4e_ c=_ *4 120.0000 40.0000
|
|
2.0 2 c3m_ na_ *9 109.0000 80.0000
|
|
2.0 2 c4m_ na_ *9 109.0000 80.0000
|
|
2.0 2 n3m_ na_ *8 109.0000 80.0000
|
|
2.0 2 n4m_ na_ *8 109.0000 80.0000
|
|
2.0 2 s3e_ na_ *5 109.0000 80.0000
|
|
2.0 2 s4e_ na_ *5 109.0000 80.0000
|
|
2.0 2 c_ n3m_ *9 114.0000 80.0000
|
|
2.0 2 c_ n3m_ c3m_ 113.0000 80.0000
|
|
2.0 2 c3m_ n3m_ c3m_ 60.0000 80.0000
|
|
2.0 2 n_ n3m_ *8 109.0000 80.0000
|
|
2.0 2 n3m_ n3m_ *8 109.0000 80.0000
|
|
2.0 2 n4m_ n3m_ *8 109.0000 80.0000
|
|
2.0 2 o_ n3m_ *7 109.0000 80.0000
|
|
2.0 2 o'_ n3m_ *6 114.0000 80.0000
|
|
2.0 2 s_ n3m_ *5 109.0000 80.0000
|
|
2.0 2 s3e_ n3m_ *5 109.0000 80.0000
|
|
2.0 2 s4e_ n3m_ *5 109.0000 80.0000
|
|
2.0 2 s'_ n3m_ *4 114.0000 80.0000
|
|
2.0 2 h_ n3m_ *3 110.0000 41.6000
|
|
2.0 2 h_ n3m_ c3m_ 110.0000 41.6000
|
|
2.0 2 f_ n3m_ *2 109.0000 80.0000
|
|
2.0 2 si_ n3m_ *1 109.0000 41.6000
|
|
2.0 2 * n3m_ * 109.0000 80.0000
|
|
2.0 2 c_ n4m_ *9 110.0000 80.0000
|
|
2.0 2 c4m_ n4m_ c4m_ 91.3800 80.0000
|
|
2.0 2 n_ n4m_ *8 109.0000 80.0000
|
|
2.0 2 n3m_ n4m_ *8 109.0000 80.0000
|
|
2.0 2 n4m_ n4m_ *8 109.0000 80.0000
|
|
2.0 2 o_ n4m_ *7 109.0000 80.0000
|
|
2.0 2 o'_ n4m_ *6 114.0000 80.0000
|
|
2.0 2 s_ n4m_ *5 109.0000 80.0000
|
|
2.0 2 s3e_ n4m_ *5 109.0000 80.0000
|
|
2.0 2 s4e_ n4m_ *5 109.0000 80.0000
|
|
2.0 2 s'_ n4m_ *4 114.0000 80.0000
|
|
2.0 2 h_ n4m_ *3 110.0000 41.6000
|
|
2.0 2 h_ n4m_ c4m_ 110.0000 41.6000
|
|
2.0 2 f_ n4m_ *2 109.0000 80.0000
|
|
2.0 2 si_ n4m_ *1 109.0000 41.6000
|
|
2.0 2 * n4m_ * 109.0000 80.0000
|
|
2.0 2 c3m_ n_ *9 120.0000 50.0000
|
|
2.0 2 c4m_ n_ *9 120.0000 50.0000
|
|
2.0 2 s3e_ n_ *5 120.0000 50.0000
|
|
2.0 2 s4e_ n_ *5 120.0000 50.0000
|
|
2.0 2 c3m_ np_ *7 120.0000 75.0000
|
|
2.0 2 c4m_ np_ *7 120.0000 75.0000
|
|
2.0 2 s3e_ np_ *4 120.0000 75.0000
|
|
2.0 2 s4e_ np_ *4 120.0000 75.0000
|
|
2.0 2 c3m_ o_ *7 109.5000 60.0000
|
|
2.0 2 c4m_ o_ *7 109.5000 60.0000
|
|
2.0 2 c3m_ o3e_ c3m_ 58.9580 60.0000
|
|
2.0 2 c4m_ o4e_ c4m_ 91.7370 60.0000
|
|
2.0 2 n3m_ o_ *6 120.0000 72.0000
|
|
2.0 2 n4m_ o_ *6 120.0010 72.0000
|
|
2.0 2 s3e_ o_ *4 109.5000 60.0000
|
|
2.0 2 s4e_ o_ *4 109.5000 60.0000
|
|
2.0 2 * op_ * 108.0000 75.0000
|
|
2.0 2 si_ op_ *1 106.0000 27.5000
|
|
2.0 2 c3m_ s_ *7 99.0000 58.0000
|
|
2.0 2 c4m_ s_ *7 99.0000 58.0000
|
|
2.0 2 n3m_ s_ *6 113.1000 42.3000
|
|
2.0 2 n4m_ s_ *6 113.1000 42.3000
|
|
2.0 2 s3e_ s_ *4 103.5000 75.0000
|
|
2.0 2 s4e_ s_ *4 103.5000 75.0000
|
|
2.0 2 c3m_ s3e_ c3m_ 44.5000 58.0000
|
|
2.0 2 c3m_ s3e_ *7 99.0000 58.0000
|
|
2.0 2 c4m_ s3e_ *7 99.0000 58.0000
|
|
2.0 2 c_ s3e_ *7 99.0000 58.0000
|
|
2.0 2 n_ s3e_ *6 113.1000 42.3000
|
|
2.0 2 n3m_ s3e_ *6 113.1000 42.3000
|
|
2.0 2 n4m_ s3e_ *6 113.1000 42.3000
|
|
2.0 2 o_ s3e_ *5 113.1000 42.3000
|
|
2.0 2 o'_ s3e_ *5 113.1000 42.3000
|
|
2.0 2 s3e_ s3e_ *4 103.5000 75.0000
|
|
2.0 2 s4e_ s3e_ *4 103.5000 75.0000
|
|
2.0 2 s'_ s3e_ *4 109.5000 75.0000
|
|
2.0 2 s_ s3e_ *4 109.5000 75.0000
|
|
2.0 2 h_ s3e_ *2 112.0000 31.8000
|
|
2.0 2 f_ s3e_ *3 109.5000 75.0000
|
|
2.0 2 si_ s3e_ *1 109.5000 48.0000
|
|
2.0 2 * s3e_ * 109.5000 75.0000
|
|
2.0 2 c4m_ s4e_ c4m_ 85.9200 58.0000
|
|
2.0 2 c3m_ s4e_ *7 99.0000 58.0000
|
|
2.0 2 c4m_ s4e_ *7 99.0000 58.0000
|
|
2.0 2 c_ s4e_ *7 99.0000 58.0000
|
|
2.0 2 n_ s4e_ *6 113.1000 42.3000
|
|
2.0 2 n3m_ s4e_ *6 113.1000 42.3000
|
|
2.0 2 n4m_ s4e_ *6 113.1000 42.3000
|
|
2.0 2 o_ s4e_ *5 113.1000 42.3000
|
|
2.0 2 o'_ s4e_ *5 113.1000 42.3000
|
|
2.0 2 s3e_ s4e_ *4 103.5000 75.0000
|
|
2.0 2 s4e_ s4e_ *4 103.5000 75.0000
|
|
2.0 2 s'_ s4e_ *4 109.5000 75.0000
|
|
2.0 2 s_ s4e_ *4 109.5000 75.0000
|
|
2.0 2 h_ s4e_ *2 112.0000 31.8000
|
|
2.0 2 f_ s4e_ *3 109.5000 75.0000
|
|
2.0 2 si_ s4e_ *1 109.5000 48.0000
|
|
2.0 2 * s4e_ * 109.5000 75.0000
|
|
2.0 2 c3m_ sp_ *7 92.5670 126.5060
|
|
2.0 2 c4m_ sp_ *7 92.5670 126.5060
|
|
2.0 2 c3m_ p_ *9 109.5000 45.0000
|
|
2.0 2 c4m_ p_ *9 109.5000 45.0000
|
|
2.0 2 c3m_ si_ *7 113.5000 44.4000
|
|
2.0 2 c4m_ si_ *7 113.5000 44.4000
|
|
2.0 2 c_ c_ *7 109.5000 46.0000
|
|
2.0 2 n_ c_ *6 109.5000 50.0000
|
|
2.0 2 n_ c_ c_ 114.0000 50.0000
|
|
2.0 2 o_ c_ *5 109.5000 70.0000
|
|
2.0 2 s_ c_ *4 109.5000 62.0000
|
|
2.0 2 s'_ c_ *4 109.5000 62.0000
|
|
2.0 2 c_ c_ o_ 110.5000 46.0000
|
|
2.0 2 c_ c_ s_ 115.0000 46.0000
|
|
2.0 2 h_ c_ *2 109.5000 44.0000
|
|
2.0 2 f_ c_ *3 107.8000 95.0000
|
|
2.0 2 f_ c_ h_ 107.1000 62.0000
|
|
2.0 2 si_ c_ *1 112.3000 34.6000
|
|
2.0 2 * c_ * 109.5000 60.0000
|
|
2.0 2 c_ c'_ c_ 115.0000 40.0000
|
|
2.0 2 c_ c'_ *9 120.0000 40.0000
|
|
2.0 2 n_ c'_ *8 120.0000 53.5000
|
|
2.0 2 o_ c'_ *7 110.0000 122.0000
|
|
2.0 2 o'_ c'_ *6 120.0000 68.0000
|
|
2.0 2 s_ c'_ *5 120.0000 40.0000
|
|
2.0 2 s'_ c'_ *4 123.0000 80.0000
|
|
2.0 2 h_ c'_ *2 110.0000 55.0000
|
|
2.0 2 n_ c'_ n_ 120.0000 102.0000
|
|
2.0 2 n_ c'_ c_ 114.0000 82.0000
|
|
2.0 2 o'_ c'_ o_ 123.0000 145.0000
|
|
2.0 2 o'_ c'_ h_ 120.0000 55.0000
|
|
2.0 2 o'_ c'_ n_ 123.0000 145.0000
|
|
2.0 2 h_ c'_ h_ 117.0200 26.3900
|
|
2.0 2 f_ c'_ *3 120.0000 99.0000
|
|
2.0 2 si_ c'_ *1 120.0000 34.6000
|
|
2.0 2 * c'_ * 120.0000 65.0000
|
|
2.0 2 c_ cp_ *7 120.0000 80.0000
|
|
2.0 2 n_ cp_ *6 120.0000 102.0000
|
|
2.0 2 o_ cp_ *5 120.0000 60.0000
|
|
2.0 2 o'_ cp_ *5 120.0000 60.0000
|
|
2.0 2 s_ cp_ *4 120.0000 89.0000
|
|
2.0 2 s_ cp_ c_ 114.0000 89.0000
|
|
2.0 2 s'_ cp_ *4 120.0000 60.0000
|
|
2.0 2 h_ cp_ *2 120.0000 37.0000
|
|
2.0 2 f_ cp_ *3 120.0000 99.0000
|
|
2.0 2 si_ cp_ *1 120.0000 34.6000
|
|
2.0 2 * cp_ * 120.0000 65.0000
|
|
2.0 2 c_ c=_ *7 120.0000 36.2000
|
|
2.0 2 n_ c=_ *6 120.0000 90.0000
|
|
2.0 2 o_ c=_ *5 120.0000 68.0000
|
|
2.0 2 o'_ c=_ *5 120.0000 68.0000
|
|
2.0 2 s'_ c=_ *4 120.0000 40.0000
|
|
2.0 2 s_ c=_ *4 120.0000 40.0000
|
|
2.0 2 h_ c=_ *2 120.0000 37.5000
|
|
2.0 2 f_ c=_ *3 120.0000 96.0000
|
|
2.0 2 si_ c=_ *1 120.0000 34.6000
|
|
2.0 2 * c=_ * 120.0000 60.0000
|
|
2.0 2 * ct_ * 180.0000 200.0000
|
|
2.0 6 * ct2_ * 180.0000 200.0000
|
|
2.0 2 c_ na_ *9 109.0000 80.0000
|
|
2.0 2 n_ na_ *8 109.0000 80.0000
|
|
2.0 2 o_ na_ *7 109.0000 80.0000
|
|
2.0 2 o'_ na_ *6 114.0000 80.0000
|
|
2.0 2 s_ na_ *5 109.0000 80.0000
|
|
2.0 2 s'_ na_ *4 114.0000 80.0000
|
|
2.0 2 f_ na_ *2 109.0000 80.0000
|
|
2.0 2 h_ na_ *3 110.0000 41.6000
|
|
2.0 2 si_ na_ *1 109.0000 41.6000
|
|
2.0 2 * na_ * 109.0000 80.0000
|
|
2.0 2 c_ n_ *9 120.0000 50.0000
|
|
2.0 2 n_ n_ *8 120.0000 50.0000
|
|
2.0 2 o_ n_ *7 120.0000 50.0000
|
|
2.0 2 o'_ n_ *6 120.0000 80.0000
|
|
2.0 2 s_ n_ *5 120.0000 50.0000
|
|
2.0 2 s'_ n_ *4 120.0000 70.0000
|
|
2.0 2 f_ n_ *2 120.0000 50.0000
|
|
2.0 2 h_ n_ *3 122.0000 35.0000
|
|
2.0 2 si_ n_ *1 120.0000 35.0000
|
|
2.0 2 * n_ * 120.0000 50.0000
|
|
2.0 2 c_ np_ *7 120.0000 75.0000
|
|
2.0 2 n_ np_ *6 120.0000 75.0000
|
|
2.0 2 o_ np_ *5 120.0000 75.0000
|
|
2.0 2 o'_ np_ *5 120.0000 75.0000
|
|
2.0 2 s_ np_ *4 120.0000 75.0000
|
|
2.0 2 s'_ np_ *4 120.0000 75.0000
|
|
2.0 2 f_ np_ *2 120.0000 75.0000
|
|
2.0 2 h_ np_ *3 120.0000 27.5000
|
|
2.0 2 si_ np_ *1 120.0000 27.5000
|
|
2.0 2 * np_ * 120.0000 75.0000
|
|
2.0 2 * nt_ * 180.0 50.0
|
|
2.0 2 c_ o_ *7 109.5000 60.0000
|
|
2.0 2 n_ o_ *6 120.0000 72.0000
|
|
2.0 2 o_ o_ *5 109.5000 60.0000
|
|
2.0 2 o'_ o_ *5 109.5000 60.0000
|
|
2.0 2 s_ o_ *4 109.5000 60.0000
|
|
2.0 2 s'_ o_ *4 109.5000 60.0000
|
|
2.0 2 h_ o_ *2 109.0000 58.5000
|
|
2.0 2 h_ o*_ h_ 104.5000 50.0000
|
|
2.0 2 f_ o_ *3 109.5000 60.0000
|
|
2.0 2 si_ o_ *1 124.1000 56.4000
|
|
2.0 2 si_ o_ si 149.8000 31.1000
|
|
2.0 2 * o_ * 109.5000 60.0000
|
|
2.0 2 c_ s_ *7 102.0000 58.0000
|
|
2.0 2 n_ s_ *6 113.1000 42.3000
|
|
2.0 2 o_ s_ *5 113.1000 42.3000
|
|
2.0 2 o'_ s_ *5 113.1000 42.3000
|
|
2.0 2 s_ s_ *4 103.5000 75.0000
|
|
2.0 2 s'_ s_ *4 109.5000 75.0000
|
|
2.0 2 h_ s_ *2 112.0000 31.8000
|
|
2.0 2 f_ s_ *3 109.5000 75.0000
|
|
2.0 2 si_ s_ *1 109.5000 48.0000
|
|
2.0 2 * s_ * 109.5000 50.0000
|
|
2.0 2 c_ sp_ *7 92.5670 126.5060
|
|
2.0 2 n_ sp_ *6 92.5670 126.5060
|
|
2.0 2 o_ sp_ *5 92.5670 126.5060
|
|
2.0 2 o'_ sp_ *5 92.5670 126.5060
|
|
2.0 2 s_ sp_ *4 92.5670 126.5060
|
|
2.0 2 s'_ sp_ *4 92.5670 126.5060
|
|
2.0 2 h_ sp_ *2 96.0000 48.0000
|
|
2.0 2 f_ sp_ *3 92.5670 126.5060
|
|
2.0 2 si_ sp_ *1 96.0000 48.0000
|
|
2.0 2 * sp_ * 92.5670 120.0000
|
|
2.0 2 c_ p_ *9 109.5000 45.0000
|
|
2.0 2 n_ p_ *8 109.5000 45.0000
|
|
2.0 2 o_ p_ *7 109.5000 45.0000
|
|
2.0 2 o'_ p_ *6 120.0000 110.0000
|
|
2.0 2 s_ p_ *5 109.5000 45.0000
|
|
2.0 2 s'_ p_ *4 120.0000 100.0000
|
|
2.0 2 h_ p_ *2 109.5000 45.0000
|
|
2.0 2 f_ p_ *3 109.5000 45.0000
|
|
2.0 2 si_ p_ *1 109.5000 30.0000
|
|
2.0 2 * p_ * 109.5000 45.0000
|
|
2.0 2 c_ si_ *7 113.5000 44.4000
|
|
2.0 2 n_ si_ *6 113.5000 44.4000
|
|
2.0 2 o_ si_ *5 113.1000 42.3000
|
|
2.0 2 s_ si_ *4 113.1000 42.3000
|
|
2.0 2 h_ si_ *2 112.0000 31.8000
|
|
2.0 2 f_ si_ *3 117.3000 44.1000
|
|
2.0 2 si_ si_ *1 113.4000 33.3000
|
|
2.0 2 * si_ * 113.5000 44.4000
|
|
|
|
|
|
|
|
#torsion_1 cff91_auto
|
|
|
|
> E = Kphi * [ 1 + cos(n*Phi - Phi0) ]
|
|
|
|
!Ver Ref I J K L Kphi n Phi0
|
|
!---- --- ---- ---- ---- ---- ------- ------ -------
|
|
2.0 2 * c_ n3n_ * 0.0500 3 0.
|
|
2.0 2 * c'_ n3n_ * 0.7000 2 180.
|
|
2.0 2 * cp_ n3n_ * 0.5000 2 180.
|
|
2.0 2 * c=_ n3n_ * 0.5000 2 180.
|
|
2.0 3 * c=_1 n3n_ * 0.7000 2 180.
|
|
2.0 3 * c=_2 n3n_ * 0.7000 2 180.
|
|
2.0 3 * c=_3 n3n_ * 0.7000 2 180.
|
|
2.0 2 * ct_ n3n_ * 0.0000 0 0.
|
|
2.0 2 * na_ n3n_ * 0.0000 0 0.
|
|
2.0 2 * n_ n3n_ * 0.0500 2 180.
|
|
2.0 2 * n3n_ n3n_ * 0.0500 2 180.
|
|
2.0 2 * np_ n3n_ * 0.0500 2 180.
|
|
2.0 2 * n=_ n3n_ * 0.0500 2 180.
|
|
2.0 3 * n=_1 n3n_ * 0.0500 2 180.
|
|
2.0 3 * n=_2 n3n_ * 0.0500 2 180.
|
|
2.0 3 * n=_3 n3n_ * 0.0500 2 180.
|
|
2.0 2 * o_ n3n_ * 0.3000 3 0.
|
|
2.0 2 * s_ n3n_ * 0.3000 2 0.
|
|
2.0 2 * si_ n3n_ * 0.0500 3 0.
|
|
2.0 2 * c_ c_ * 0.1580 3 0.
|
|
2.0 2 * c_ c'_ * 0.0000 0 0.
|
|
2.0 2 * c_ cp_ * 0.0000 0 0.
|
|
2.0 2 * c_ c=_ * 0.2110 3 0.
|
|
2.0 3 * c_ c=_1 * 0.2110 3 0.
|
|
2.0 3 * c_ c=_2 * 0.2110 3 0.
|
|
2.0 3 * c_ c=_3 * 0.2110 3 0.
|
|
2.0 2 * c_ ct_ * 0.0000 0 0.
|
|
2.0 2 * c_ na_ * 0.0500 3 0.
|
|
2.0 2 * c_ n_ * 0.0000 0 0.
|
|
2.0 2 * c_ np_ * 0.0000 0 0.
|
|
2.0 2 * c_ n=_ * 0.0000 0 0.
|
|
2.0 3 * c_ n=_1 * 0.0000 0 0.
|
|
2.0 3 * c_ n=_2 * 0.0000 0 0.
|
|
2.0 3 * c_ n=_3 * 0.0000 0 0.
|
|
2.0 2 * c_ o_ * 0.1300 3 0.
|
|
2.0 2 * c_ s_ * 0.1367 3 0.
|
|
2.0 2 * c_ p_ * 0.0000 0 0.
|
|
2.0 2 * c_ si_ * 0.1111 3 0.
|
|
2.0 2 * c'_ c'_ * 0.4500 2 180.
|
|
2.0 2 * c'_ cp_ * 2.5000 2 180.
|
|
2.0 2 * c'_ c=_ * 0.4500 2 180.
|
|
2.0 3 * c'_ c=_1 * 0.4500 2 180.
|
|
2.0 3 * c'_ c=_2 * 0.4500 2 180.
|
|
2.0 3 * c'_ c=_3 * 0.4500 2 180.
|
|
2.0 2 * c'_ ct_ * 0.0000 0 0.
|
|
2.0 2 * c'_ n_ * 3.2000 2 180.
|
|
2.0 2 * c'_ n_ h_ 1.2000 2 180.
|
|
2.0 2 * c'_ n=_ * 0.9000 2 180.
|
|
2.0 3 * c'_ n=_1 * 0.9000 2 180.
|
|
2.0 3 * c'_ n=_2 * 0.9000 2 180.
|
|
2.0 3 * c'_ n=_3 * 0.9000 2 180.
|
|
2.0 2 * c'_ np_ * 5.0000 2 180.
|
|
2.0 2 * c'_ np_ h 1.0000 2 180.
|
|
2.0 2 * c'_ o_ * 2.2500 2 180.
|
|
2.0 2 * c'_ op_ * 2.2500 2 180.
|
|
2.0 2 * c'_ s_ * 1.5000 2 180.
|
|
2.0 2 * c'_ sp_ * 1.5000 2 180.
|
|
2.0 2 * c'_ si_ * 0.0000 0 0.
|
|
2.0 2 * cp_ cp_ * 3.0000 2 180.
|
|
2.0 2 * cp_ c=_ * 0.5000 2 180.
|
|
2.0 3 * cp_ c=_1 * 0.5000 2 180.
|
|
2.0 3 * cp_ c=_2 * 0.5000 2 180.
|
|
2.0 3 * cp_ c=_3 * 0.5000 2 180.
|
|
2.0 2 * cp_ ct_ * 0.0000 0 0.
|
|
2.0 2 * cp_ na_ * 2.2500 2 180.
|
|
2.0 2 * cp_ n_ * 2.2500 2 180.
|
|
2.0 2 * cp_ np_ * 2.0000 2 180.
|
|
2.0 2 * cp_ np_ h_ 1.0000 2 180.
|
|
2.0 2 * cp_ n=_ * 1.2500 2 180.
|
|
2.0 3 * cp_ n=_1 * 1.2500 2 180.
|
|
2.0 3 * cp_ n=_2 * 1.2500 2 180.
|
|
2.0 3 * cp_ n=_3 * 1.2500 2 180.
|
|
2.0 2 * cp_ o_ * 1.8000 2 180.
|
|
2.0 2 * cp_ o_ h_ 0.7500 2 180.
|
|
2.0 2 * cp_ op_ * 6.0000 2 180.
|
|
2.0 2 * cp_ s_ * 1.5000 2 180.
|
|
2.0 2 * cp_ sp_ * 6.0000 2 180.
|
|
2.0 2 * cp_ si_ * 0.1667 3 0.
|
|
2.0 2 * cp_ p_ * 0.2500 3 0.
|
|
2.0 2 * c=_ c=_ * 4.0750 2 180.
|
|
2.0 3 * c=_3 c=_3 * 4.0750 2 180.
|
|
2.0 3 * c=_1 c=_3 * 4.0750 2 180.
|
|
2.0 3 * c=_2 c=_2 * 3.0000 2 180.
|
|
2.0 3 * c=_1 c=_1 * 0.6250 2 180.
|
|
2.0 3 * c=_1 c=_2 * 0.6250 2 180.
|
|
2.0 3 * c=_2 c=_3 * 0.6250 2 180.
|
|
2.0 2 * c=_ ct_ * 0.0000 0 0.
|
|
2.0 2 * c=_ na_ * 0.0000 0 0.
|
|
2.0 2 * c=_ n_ * 1.2500 2 180.
|
|
2.0 2 * c=_ np_ * 1.5000 2 180.
|
|
2.0 2 * c=_ np_ h_ 0.7500 2 180.
|
|
2.0 3 * c=_1 ct_ * 0.0000 0 0.
|
|
2.0 3 * c=_1 na_ * 0.0000 0 0.
|
|
2.0 3 * c=_1 n_ * 1.2500 2 180.
|
|
2.0 3 * c=_1 np_ * 1.5000 2 180.
|
|
2.0 3 * c=_1 np_ h_ 0.7500 2 180.
|
|
2.0 3 * c=_2 ct_ * 0.0000 0 0.
|
|
2.0 3 * c=_2 na_ * 0.0000 0 0.
|
|
2.0 3 * c=_2 n_ * 1.2500 2 180.
|
|
2.0 3 * c=_2 np_ * 1.5000 2 180.
|
|
2.0 3 * c=_2 np_ h_ 0.7500 2 180.
|
|
2.0 3 * c=_3 ct_ * 0.0000 0 0.
|
|
2.0 3 * c=_3 na_ * 0.0000 0 0.
|
|
2.0 3 * c=_3 n_ * 1.2500 2 180.
|
|
2.0 3 * c=_3 np_ * 1.5000 2 180.
|
|
2.0 3 * c=_3 np_ h_ 0.7500 2 180.
|
|
2.0 2 * c=_ n=_ * 8.1500 2 180.
|
|
2.0 3 * c=_3 n=_3 * 8.1500 2 180.
|
|
2.0 3 * c=_1 n=_3 * 8.1500 2 180.
|
|
2.0 3 * c=_3 n=_1 * 8.1500 2 180.
|
|
2.0 3 * c=_2 n=_2 * 2.5000 2 180.
|
|
2.0 3 * c=_1 n=_1 * 0.6250 2 180.
|
|
2.0 3 * c=_1 n=_2 * 0.6250 2 180.
|
|
2.0 3 * c=_2 n=_1 * 0.6250 2 180.
|
|
2.0 3 * c=_2 n=_3 * 0.6250 2 180.
|
|
2.0 3 * c=_3 n=_2 * 0.6250 2 180.
|
|
2.0 2 * c=_ o_ * 0.9000 2 180.
|
|
2.0 2 * c=_ op_ * 4.0000 2 180.
|
|
2.0 2 * c=_ s_ * 1.5000 2 180.
|
|
2.0 2 * c=_ sp_ * 6.0000 2 180.
|
|
2.0 2 * c=_ si_ * 0.2110 3 0.
|
|
2.0 2 * c=_ p_ * 1.2500 2 180.
|
|
2.0 3 * c=_1 o_ * 0.9000 2 180.
|
|
2.0 3 * c=_1 op_ * 4.0000 2 180.
|
|
2.0 3 * c=_1 s_ * 1.5000 2 180.
|
|
2.0 3 * c=_1 sp_ * 6.0000 2 180.
|
|
2.0 3 * c=_1 si_ * 0.2110 3 0.
|
|
2.0 3 * c=_1 p_ * 1.2500 2 180.
|
|
2.0 3 * c=_2 o_ * 0.9000 2 180.
|
|
2.0 3 * c=_2 op_ * 4.0000 2 180.
|
|
2.0 3 * c=_2 s_ * 1.5000 2 180.
|
|
2.0 3 * c=_2 sp_ * 6.0000 2 180.
|
|
2.0 3 * c=_2 si_ * 0.2110 3 0.
|
|
2.0 3 * c=_2 p_ * 1.2500 2 180.
|
|
2.0 3 * c=_3 o_ * 0.9000 2 180.
|
|
2.0 3 * c=_3 op_ * 4.0000 2 180.
|
|
2.0 3 * c=_3 s_ * 1.5000 2 180.
|
|
2.0 3 * c=_3 sp_ * 6.0000 2 180.
|
|
2.0 3 * c=_3 si_ * 0.2110 3 0.
|
|
2.0 3 * c=_3 p_ * 1.2500 2 180.
|
|
2.0 2 * c+_ n_ * 3.4000 2 180.
|
|
2.0 2 * ct_ ct_ * 0.0000 0 0.
|
|
2.0 2 * ct_ na_ * 0.0000 0 0.
|
|
2.0 2 * ct_ n_ * 0.0000 0 0.
|
|
2.0 2 * ct_ np_ * 0.0000 0 0.
|
|
2.0 2 * ct_ o_ * 0.0000 0 0.
|
|
2.0 2 * ct_ s_ * 0.0000 0 0.
|
|
2.0 2 * ct_ si_ * 0.0000 0 0.
|
|
2.0 2 * na_ na_ * 0.2500 3 0.
|
|
2.0 2 * na_ n_ * 0.0000 0 0.
|
|
2.0 2 * na_ np_ * 0.0000 0 0.
|
|
2.0 2 * na_ n=_ * 0.0000 0 0.
|
|
2.0 3 * na_ n=_1 * 0.0000 0 0.
|
|
2.0 3 * na_ n=_2 * 0.0000 0 0.
|
|
2.0 3 * na_ n=_3 * 0.0000 0 0.
|
|
2.0 2 * na_ o_ * 0.0975 3 0.
|
|
2.0 2 * na_ s_ * 0.0975 3 0.
|
|
2.0 2 * na_ si_ * 0.0667 3 0.
|
|
2.0 2 * n_ n_ * 0.3750 2 180.
|
|
2.0 2 * n_ np_ * 0.7500 2 180.
|
|
2.0 2 * n_ np_ h_ 0.3750 2 180.
|
|
2.0 2 * n_ n=_ * 0.7500 2 180.
|
|
2.0 3 * n_ n=_1 * 0.7500 2 180.
|
|
2.0 3 * n_ n=_2 * 0.7500 2 180.
|
|
2.0 3 * n_ n=_3 * 0.7500 2 180.
|
|
2.0 2 * n_ o_ * 0.5000 2 180.
|
|
2.0 2 * n_ s_ * 0.5000 2 180.
|
|
2.0 2 * n_ si_ * 0.0000 0 0.
|
|
2.0 2 * np_ n=_ * 1.5000 2 180.
|
|
2.0 3 * np_ n=_1 * 1.5000 2 180.
|
|
2.0 3 * np_ n=_2 * 1.5000 2 180.
|
|
2.0 3 * np_ n=_3 * 1.5000 2 180.
|
|
2.0 2 * np_ np_ * 11.0000 2 180.
|
|
2.0 2 * np_ o_ * 1.0000 2 180.
|
|
2.0 2 * np_ op_ * 11.0000 2 180.
|
|
2.0 2 * np_ s_ * 1.0000 2 180.
|
|
2.0 2 * np_ sp_ * 10.0000 2 180.
|
|
2.0 2 * np_ si_ * 0.2500 2 180.
|
|
2.0 2 h_ np_ n=_ * 0.7500 2 180.
|
|
2.0 3 h_ np_ n=_1 * 0.7500 2 180.
|
|
2.0 3 h_ np_ n=_2 * 0.7500 2 180.
|
|
2.0 3 h_ np_ n=_3 * 0.7500 2 180.
|
|
2.0 2 h_ np_ np_ * 5.5000 2 180.
|
|
2.0 2 h_ np_ o_ * 0.5000 2 180.
|
|
2.0 2 h_ np_ op_ * 5.50000 2 180.
|
|
2.0 2 h_ np_ s_ * 0.5000 2 180.
|
|
2.0 2 h_ np_ sp_ * 5.5000 2 180.
|
|
2.0 2 h_ np_ si_ * 0.1250 2 180.
|
|
2.0 2 * n=_ n=_ * 15.0000 2 180.
|
|
2.0 3 * n=_3 n=_3 * 15.0000 2 180.
|
|
2.0 3 * n=_1 n=_3 * 15.0000 2 180.
|
|
2.0 3 * n=_2 n=_2 * 7.5000 2 180.
|
|
2.0 3 * n=_1 n=_1 * 1.5000 2 180.
|
|
2.0 3 * n=_1 n=_2 * 1.5000 2 180.
|
|
2.0 3 * n=_2 n=_3 * 1.5000 2 180.
|
|
2.0 2 * n=_ o_ * 0.7000 2 180.
|
|
2.0 2 * n=_ s_ * 0.7000 2 180.
|
|
2.0 2 * n=_ si_ * 0.2333 2 180.
|
|
2.0 3 * n=_1 o_ * 0.7000 2 180.
|
|
2.0 3 * n=_1 s_ * 0.7000 2 180.
|
|
2.0 3 * n=_1 si_ * 0.2333 2 180.
|
|
2.0 3 * n=_2 o_ * 0.7000 2 180.
|
|
2.0 3 * n=_2 s_ * 0.7000 2 180.
|
|
2.0 3 * n=_2 si_ * 0.2333 2 180.
|
|
2.0 3 * n=_3 o_ * 0.7000 2 180.
|
|
2.0 3 * n=_3 s_ * 0.7000 2 180.
|
|
2.0 3 * n=_3 si_ * 0.2333 2 180.
|
|
2.0 8 * o_ o_ * 5.0000 2 0.
|
|
2.0 8 * o_ s_ * 5.0000 2 0.
|
|
2.0 2 * o_ si_ * 0.3333 3 0.
|
|
2.0 2 * o_ p_ * 0.3750 3 0.
|
|
2.0 2 * s_ s_ * 5.5000 2 0.
|
|
2.0 2 * s_ si_ * 0.2333 3 0.
|
|
2.0 2 * s_ p_ * 0.3750 3 0.
|
|
2.0 2 * si_ si_ * 0.1667 3 0.
|
|
2.0 2 * si_ p_ * 0.0000 3 0.
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
#wilson_out_of_plane cff91_auto
|
|
|
|
> E = K * (Chi - Chi0)^2
|
|
|
|
!Ver Ref I J K L K Chi0
|
|
!---- --- ---- ---- ---- ---- ------- ----
|
|
2.0 1 * c'_ * * 36.0000 0.0
|
|
2.0 1 * cp_ * * 10.0000 0.0
|
|
2.0 1 * c=_ * * 2.0568 0.0
|
|
2.0 1 * c+_ * * 54.4060 0.0
|
|
2.0 1 * na_ * * 0.0000 0.0
|
|
2.0 1 * n_ * * 0.1000 0.0
|
|
2.0 1 * np_ * * 5.5000 0.0
|
|
2.0 1 * n=_ * * 0.5000 0.0
|
|
2.0 1 * nr_ * * 1.0035 0.0
|
|
2.0 1 * o_ * * 0.0000 0.0
|
|
2.0 1 * s_ * * 0.0000 0.0
|
|
2.0 1 * p_ * * 0.0000 0.0
|
|
|
|
|
|
|
|
|
|
#nonbond(9-6) cff91
|
|
|
|
> 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]
|
|
|
|
@combination sixth-power
|
|
@type r-eps
|
|
|
|
!Ver Ref I r eps
|
|
!---- --- ---- --------- ---------
|
|
2.0 1 c 4.0100 0.0540
|
|
2.0 4 c* 3.3080 0.1200
|
|
2.0 1 c' 3.3080 0.1200
|
|
2.0 1 cp 4.0100 0.0640
|
|
2.0 1 c= 4.0100 0.0640
|
|
2.0 3 c=1 4.0100 0.0640
|
|
2.0 3 c=2 4.0100 0.0640
|
|
2.0 1 c- 3.9080 0.1200
|
|
2.0 1 c+ 3.3080 0.1200
|
|
2.0 1 cr 3.3080 0.1200
|
|
2.0 1 na 4.0700 0.0650
|
|
2.0 1 n 4.0700 0.1060
|
|
2.0 1 nr 4.0700 0.1060
|
|
2.0 1 np 3.5700 0.0410
|
|
2.0 1 nh 4.0700 0.1340
|
|
2.0 1 nn 4.0700 0.0650
|
|
2.0 1 n= 4.1210 0.0620
|
|
2.0 3 n=1 4.1210 0.0620
|
|
2.0 3 n=2 4.1210 0.0620
|
|
2.0 1 n+ 3.2620 0.0650
|
|
2.0 1 o 3.5350 0.2400
|
|
2.0 1 o* 3.6080 0.2740
|
|
2.0 1 o' 3.5350 0.2670
|
|
2.0 1 op 3.5350 0.1090
|
|
2.0 1 o- 3.5960 0.1670
|
|
2.0 1 s 4.0270 0.0710
|
|
2.0 1 sp 4.0270 0.0710
|
|
2.0 1 h 2.9950 0.0200
|
|
2.0 1 h* 1.0980 0.0130
|
|
2.0 1 h+ 1.0980 0.0130
|
|
2.0 2 p 4.2950 0.2150
|
|
2.0 2 f 3.2850 0.3050
|
|
2.0 2 cl 3.9150 0.3050
|
|
2.0 2 Cl 4.0000 0.4000
|
|
2.0 2 br 4.2150 0.3050
|
|
2.0 2 Br 4.3000 0.3600
|
|
2.0 2 i 4.8000 0.4000
|
|
2.0 2 si 4.4350 0.0950
|
|
2.0 2 Na 3.1440 0.5000
|
|
2.0 2 ca+ 3.4720 0.0500
|
|
|
|
#bond_increments cff91
|
|
|
|
!Ver Ref I J DeltaIJ DeltaJI
|
|
!---- --- ---- ---- ------- -------
|
|
1.0 1 c c 0.0000 0.0000
|
|
1.0 4 c* c 0.0000 0.0000
|
|
1.0 1 c' c 0.0000 0.0000
|
|
1.0 1 cp c 0.0000 0.0000
|
|
1.0 1 c= c 0.0000 0.0000
|
|
2.0 3 c=1 c 0.0000 0.0000
|
|
2.0 3 c=2 c 0.0000 0.0000
|
|
1.0 1 cr c 0.0000 0.0000
|
|
1.0 1 c- c 0.2300 -0.2300
|
|
1.0 1 ct c -0.0400 0.0400
|
|
2.0 6 ct2 c -0.0400 0.0400
|
|
1.0 1 na c -0.0827 0.0827
|
|
1.0 1 n c -0.2108 0.2108
|
|
1.0 2 nn c -0.2108 0.2108
|
|
1.0 1 nr c -0.4802 0.4802
|
|
1.0 2 np c -0.1100 0.1100
|
|
1.0 2 nh c -0.0610 0.0610
|
|
1.0 1 n= c -0.3000 0.3000
|
|
2.0 3 n=1 c -0.3000 0.3000
|
|
2.0 3 n=2 c -0.3000 0.3000
|
|
1.0 1 n+ c -0.1571 0.4071
|
|
1.0 2 nt c -0.3640 0.3640
|
|
1.0 1 o c -0.1133 0.1133
|
|
2.0 2 op c -0.3957 0.3957
|
|
1.0 1 s c -0.0650 0.0650
|
|
2.0 2 s' c -0.1180 0.1180
|
|
2.0 2 sp c -0.1180 0.1180
|
|
1.0 1 h c 0.0530 -0.0530
|
|
2.0 2 p c -0.0110 0.0110
|
|
2.0 2 f c -0.2750 0.2750
|
|
2.0 2 cl c -0.2260 0.2260
|
|
2.0 2 br c -0.1920 0.1920
|
|
2.0 2 i c -0.1120 0.1120
|
|
2.0 2 si c 0.1767 -0.1767
|
|
2.0 2 c' c' 0.0000 0.0000
|
|
2.0 4 c* c' 0.0000 0.0000
|
|
2.0 4 c* c* 0.0000 0.0000
|
|
2.0 2 cp c' 0.0000 0.0000
|
|
2.0 2 c= c' 0.0000 0.0000
|
|
2.0 3 c=1 c' 0.0000 0.0000
|
|
2.0 3 c=2 c' 0.0000 0.0000
|
|
2.0 2 c- c' 0.1368 -0.1368
|
|
2.0 2 ct c' 0.0927 -0.0927
|
|
2.0 6 ct2 c' 0.0927 -0.0927
|
|
1.0 1 n c' 0.0000 0.0000
|
|
2.0 2 nn c' -0.0362 0.0362
|
|
2.0 2 np c' -0.0362 0.0362
|
|
2.0 2 nh c' 0.1422 -0.1422
|
|
2.0 2 n= c' -0.0362 0.0362
|
|
2.0 3 n=1 c' -0.0362 0.0362
|
|
2.0 3 n=2 c' -0.0362 0.0362
|
|
2.0 2 n+ c' 0.1169 0.1331
|
|
2.0 2 nt c' -0.1641 0.1641
|
|
2.0 4 cp c* 0.0000 0.0000
|
|
2.0 4 c= c* 0.0000 0.0000
|
|
2.0 4 c=1 c* 0.0000 0.0000
|
|
2.0 4 c=2 c* 0.0000 0.0000
|
|
2.0 4 c- c* 0.1368 -0.1368
|
|
2.0 4 ct c* 0.0927 -0.0927
|
|
2.0 6 ct2 c* 0.0927 -0.0927
|
|
1.0 4 n c* 0.0000 0.0000
|
|
2.0 4 nn c* -0.0362 0.0362
|
|
2.0 4 np c* -0.0362 0.0362
|
|
2.0 4 nh c* 0.1422 -0.1422
|
|
2.0 4 n= c* -0.0362 0.0362
|
|
2.0 4 n=1 c* -0.0362 0.0362
|
|
2.0 4 n=2 c* -0.0362 0.0362
|
|
2.0 4 n+ c* 0.1169 0.1331
|
|
2.0 4 nt c* -0.1641 0.1641
|
|
1.0 1 o c' -0.0030 0.0030
|
|
1.0 4 o c* -0.0030 0.0030
|
|
1.0 1 o' c' -0.3964 0.3964
|
|
1.0 4 o' c* -0.3964 0.3964
|
|
1.0 1 op c' -0.0283 0.0283
|
|
1.0 1 sp c' 0.0130 -0.0130
|
|
2.0 2 s c' 0.0140 -0.0140
|
|
2.0 2 s' c' 0.0000 0.0000
|
|
1.0 4 op c* -0.0283 0.0283
|
|
1.0 4 sp c* 0.0130 -0.0130
|
|
2.0 4 s c* 0.0140 -0.0140
|
|
2.0 4 s' c* 0.0000 0.0000
|
|
1.0 1 h c' 0.0456 -0.0456
|
|
1.0 4 h c* 0.0456 -0.0456
|
|
2.0 2 p c' 0.2396 -0.2396
|
|
2.0 2 f c' -0.1300 0.1300
|
|
2.0 2 cl c' -0.1020 0.1020
|
|
2.0 2 br c' -0.0800 0.0800
|
|
2.0 2 i c' 0.1291 -0.1291
|
|
2.0 2 si c' 0.4405 -0.4405
|
|
2.0 4 p c* 0.2396 -0.2396
|
|
2.0 4 f c* -0.1300 0.1300
|
|
2.0 4 cl c* -0.1020 0.1020
|
|
2.0 4 br c* -0.0800 0.0800
|
|
2.0 4 i c* 0.1291 -0.1291
|
|
2.0 4 si c* 0.4405 -0.4405
|
|
1.0 1 cp cp 0.0000 0.0000
|
|
2.0 2 c= cp 0.0000 0.0000
|
|
2.0 3 c=1 cp 0.0000 0.0000
|
|
2.0 3 c=2 cp 0.0000 0.0000
|
|
2.0 2 c- cp -0.0424 0.0424
|
|
2.0 2 ct cp -0.0852 0.0852
|
|
2.0 6 ct2 cp -0.0852 0.0852
|
|
1.0 1 na cp 0.0000 0.0000
|
|
1.0 1 n cp 0.0000 0.0000
|
|
2.0 2 n+ cp -0.0489 0.2989
|
|
1.0 1 nn cp -0.0827 0.0827
|
|
1.0 1 np cp -0.2405 0.2405
|
|
1.0 1 nh cp 0.0500 -0.0500
|
|
2.0 2 n= cp -0.1993 0.1993
|
|
2.0 3 n=1 cp -0.1993 0.1993
|
|
2.0 3 n=2 cp -0.1993 0.1993
|
|
1.0 1 o cp -0.0265 0.0265
|
|
2.0 2 o' cp -0.3964 0.3964
|
|
1.0 1 op cp -0.0283 0.0283
|
|
1.0 1 sp cp 0.0130 -0.0130
|
|
2.0 2 s cp 0.0120 -0.0120
|
|
2.0 2 s' cp -0.0732 0.0732
|
|
1.0 1 h cp 0.1268 -0.1268
|
|
1.0 2 p cp 0.0380 -0.0380
|
|
2.0 2 f cp -0.1300 0.1300
|
|
2.0 2 cl cp -0.1020 0.1020
|
|
2.0 2 br cp -0.0800 0.0800
|
|
2.0 2 i cp -0.0642 0.0642
|
|
2.0 2 si cp 0.2270 -0.2270
|
|
2.0 1 c= c= 0.0000 0.0000
|
|
2.0 3 c=1 c= 0.0000 0.0000
|
|
2.0 3 c=2 c= 0.0000 0.0000
|
|
2.0 3 c=1 c=1 0.0000 0.0000
|
|
2.0 3 c=1 c=2 0.0000 0.0000
|
|
2.0 3 c=2 c=2 0.0000 0.0000
|
|
2.0 2 ct c= -0.0852 0.0852
|
|
2.0 6 ct2 c= -0.0852 0.0852
|
|
1.0 1 na c= 0.0000 0.0000
|
|
1.0 1 n c= 0.0000 0.0000
|
|
2.0 2 nn c= 0.0000 0.0000
|
|
2.0 2 n+ c= -0.0489 0.2989
|
|
1.0 1 np c= 0.0000 0.0000
|
|
1.0 1 nh c= 0.0000 0.0000
|
|
2.0 2 n= c= -0.3000 0.3000
|
|
2.0 2 n=1 c= -0.3000 0.3000
|
|
2.0 2 n=2 c= -0.3000 0.3000
|
|
2.0 3 n= c=1 -0.3000 0.3000
|
|
2.0 3 n=1 c=1 -0.3000 0.3000
|
|
2.0 3 n=2 c=1 -0.3000 0.3000
|
|
2.0 3 n= c=2 -0.3000 0.3000
|
|
2.0 3 n=1 c=2 -0.3000 0.3000
|
|
2.0 3 n=2 c=2 -0.3000 0.3000
|
|
1.0 1 o c= -0.0265 0.0265
|
|
2.0 2 op c= -0.3583 0.3583
|
|
2.0 2 o' c= -0.3583 0.3583
|
|
2.0 2 s c= 0.0120 -0.0120
|
|
2.0 2 sp c= -0.0732 0.0732
|
|
2.0 2 s' c= -0.0732 0.0732
|
|
1.0 1 h c= 0.1268 -0.1268
|
|
2.0 2 p c= 0.0380 -0.0380
|
|
2.0 2 f c= -0.1300 0.1300
|
|
2.0 2 cl c= -0.1020 0.1020
|
|
2.0 2 br c= -0.0800 0.0800
|
|
2.0 2 i c= -0.0642 0.0642
|
|
2.0 2 si c= 0.2270 -0.2270
|
|
2.0 3 ct c=1 -0.0852 0.0852
|
|
2.0 6 ct2 c=1 -0.0852 0.0852
|
|
2.0 3 na c=1 0.0000 0.0000
|
|
2.0 3 n c=1 0.0000 0.0000
|
|
2.0 3 nn c=1 0.0000 0.0000
|
|
2.0 3 n+ c=1 -0.0489 0.2989
|
|
2.0 3 np c=1 0.0000 0.0000
|
|
2.0 3 nh c=1 0.0000 0.0000
|
|
2.0 3 o c=1 -0.0265 0.0265
|
|
2.0 3 op c=1 -0.3583 0.3583
|
|
2.0 3 o' c=1 -0.3583 0.3583
|
|
2.0 3 s c=1 0.0120 -0.0120
|
|
2.0 3 sp c=1 -0.0732 0.0732
|
|
2.0 3 s' c=1 -0.0732 0.0732
|
|
2.0 3 h c=1 0.1268 -0.1268
|
|
2.0 3 p c=1 0.0380 -0.0380
|
|
2.0 3 f c=1 -0.1300 0.1300
|
|
2.0 3 cl c=1 -0.1020 0.1020
|
|
2.0 3 br c=1 -0.0800 0.0800
|
|
2.0 3 i c=1 -0.0642 0.0642
|
|
2.0 3 si c=1 0.2270 -0.2270
|
|
2.0 3 ct c=2 -0.0852 0.0852
|
|
2.0 6 ct2 c=2 -0.0852 0.0852
|
|
1.0 3 na c=2 0.0000 0.0000
|
|
2.0 3 n c=2 0.0000 0.0000
|
|
2.0 3 nn c=2 0.0000 0.0000
|
|
2.0 3 n+ c=2 -0.0489 0.2989
|
|
2.0 3 np c=2 0.0000 0.0000
|
|
2.0 3 nh c=2 0.0000 0.0000
|
|
2.0 3 o c=2 -0.0265 0.0265
|
|
2.0 3 op c=2 -0.3583 0.3583
|
|
2.0 3 o' c=2 -0.3583 0.3583
|
|
2.0 3 s c=2 0.0120 -0.0120
|
|
2.0 3 sp c=2 -0.0732 0.0732
|
|
2.0 3 s' c=2 -0.0732 0.0732
|
|
2.0 3 h c=2 0.1268 -0.1268
|
|
2.0 3 p c=2 0.0380 -0.0380
|
|
2.0 3 f c=2 -0.1300 0.1300
|
|
2.0 3 cl c=2 -0.1020 0.1020
|
|
2.0 3 br c=2 -0.0800 0.0800
|
|
2.0 3 i c=2 -0.0642 0.0642
|
|
2.0 3 si c=2 0.2270 -0.2270
|
|
1.0 1 n= cr -0.4000 0.4000
|
|
2.0 3 n=1 cr -0.4000 0.4000
|
|
2.0 3 n=2 cr -0.4000 0.4000
|
|
2.0 2 nr cr -0.0000 0.0000
|
|
1.0 1 o- c- -0.5337 0.0337
|
|
1.0 1 h c- 0.0530 -0.0530
|
|
2.0 2 c- c- 0.0000 0.0000
|
|
2.0 2 ct c- -0.0432 0.0432
|
|
2.0 6 ct2 c- -0.0432 0.0432
|
|
2.0 2 n c- -0.1607 0.1607
|
|
2.0 2 n+ c- -0.0097 0.2597
|
|
2.0 2 nn c- -0.1607 0.1607
|
|
2.0 2 np c- -0.1607 0.1607
|
|
2.0 2 n= c- -0.1607 0.1607
|
|
2.0 3 n=1 c- -0.1607 0.1607
|
|
2.0 3 n=2 c- -0.1607 0.1607
|
|
2.0 2 nh c- 0.0176 -0.0176
|
|
2.0 2 o c- -0.1012 0.1012
|
|
2.0 2 op c- -0.3241 0.3241
|
|
2.0 2 o' c- -0.3241 0.3241
|
|
2.0 2 s c- 0.0087 -0.0087
|
|
2.0 2 s- c- -0.3777 -0.1223
|
|
2.0 2 p c- 0.0857 -0.0857
|
|
2.0 2 f c- -0.2241 0.2241
|
|
2.0 2 cl c- -0.0747 0.0747
|
|
2.0 2 br c- -0.0281 0.0281
|
|
2.0 2 i c- -0.0185 0.0185
|
|
2.0 2 si c- 0.2775 -0.2775
|
|
1.0 1 nr c+ 0.0680 0.2653
|
|
1.0 1 ct ct 0.0000 0.0000
|
|
1.0 6 ct2 ct2 0.0000 0.0000
|
|
2.0 2 na ct 0.0636 -0.0636
|
|
2.0 2 n ct -0.1204 0.1204
|
|
2.0 2 nn ct -0.0920 0.0920
|
|
2.0 2 n+ ct 0.1508 0.0992
|
|
2.0 2 nt ct -0.2454 0.2454
|
|
2.0 2 np ct -0.1204 0.1204
|
|
2.0 2 nh ct 0.0568 -0.0568
|
|
2.0 2 n= ct -0.1204 0.1204
|
|
2.0 3 n=1 ct -0.1204 0.1204
|
|
2.0 3 n=2 ct -0.1204 0.1204
|
|
2.0 2 o ct -0.0675 0.0675
|
|
2.0 2 op ct -0.2874 0.2874
|
|
2.0 2 o' ct -0.2874 0.2874
|
|
2.0 2 s ct 0.0581 -0.0581
|
|
2.0 2 sp ct 0.0135 -0.0135
|
|
2.0 2 s' ct 0.0135 -0.0135
|
|
2.0 2 p ct 0.1335 -0.1335
|
|
2.0 2 h ct 0.2052 -0.2052
|
|
2.0 2 f ct -0.1873 0.1873
|
|
2.0 2 cl ct -0.0319 0.0319
|
|
2.0 2 br ct 0.0173 -0.0173
|
|
2.0 2 i ct 0.0281 -0.0281
|
|
2.0 6 na ct2 0.0636 -0.0636
|
|
2.0 6 n ct2 -0.1204 0.1204
|
|
2.0 6 nn ct2 -0.0920 0.0920
|
|
2.0 6 n+ ct2 0.1508 0.0992
|
|
2.0 2 nt ct2 -0.2454 0.2454
|
|
2.0 6 np ct2 -0.1204 0.1204
|
|
2.0 6 nh ct2 0.0568 -0.0568
|
|
2.0 6 n= ct2 -0.1204 0.1204
|
|
2.0 6 n=1 ct2 -0.1204 0.1204
|
|
2.0 6 n=2 ct2 -0.1204 0.1204
|
|
2.0 6 o ct2 -0.0675 0.0675
|
|
2.0 6 op ct2 -0.2874 0.2874
|
|
2.0 6 o' ct2 -0.2874 0.2874
|
|
2.0 6 s ct2 0.0581 -0.0581
|
|
2.0 6 sp ct2 0.0135 -0.0135
|
|
2.0 6 s' ct2 0.0135 -0.0135
|
|
2.0 6 p ct2 0.1335 -0.1335
|
|
2.0 6 h ct2 0.2052 -0.2052
|
|
2.0 6 f ct2 -0.1873 0.1873
|
|
2.0 6 cl ct2 -0.0319 0.0319
|
|
2.0 6 br ct2 0.0173 -0.0173
|
|
2.0 6 i ct2 0.0281 -0.0281
|
|
2.0 6 si ct2 0.3266 -0.3266
|
|
2.0 2 na na 0.0000 0.0000
|
|
2.0 2 n na -0.0742 0.0742
|
|
2.0 2 nn na -0.0371 0.0371
|
|
2.0 2 np na -0.0742 0.0742
|
|
2.0 2 nh na 0.0919 -0.0919
|
|
2.0 2 n+ na 0.0850 0.1650
|
|
2.0 2 nt na -0.1927 0.1927
|
|
2.0 2 n= na -0.0742 0.0742
|
|
2.0 3 n=1 na -0.0742 0.0742
|
|
2.0 3 n=2 na -0.0742 0.0742
|
|
2.0 2 o na -0.0254 0.0254
|
|
2.0 2 op na -0.2369 0.2369
|
|
2.0 2 o' na -0.2369 0.2369
|
|
2.0 2 s na 0.0966 -0.0966
|
|
2.0 2 sp na 0.0551 -0.0551
|
|
2.0 2 s' na 0.0551 -0.0551
|
|
2.0 2 p na 0.2518 -0.2518
|
|
2.0 2 f na -0.1415 0.1415
|
|
2.0 2 cl na 0.0117 -0.0117
|
|
2.0 2 br na 0.0601 -0.0601
|
|
2.0 2 i na 0.0714 -0.0714
|
|
2.0 2 si na 0.3501 -0.3501
|
|
1.0 1 h* na 0.2487 -0.2487
|
|
2.0 2 n n 0.0000 0.0000
|
|
2.0 2 nn n 0.0000 0.0000
|
|
2.0 2 np n 0.0000 0.0000
|
|
2.0 2 nh n 0.1637 -0.1637
|
|
2.0 2 n= n 0.0000 0.0000
|
|
2.0 3 n=1 n 0.0000 0.0000
|
|
2.0 3 n=2 n 0.0000 0.0000
|
|
2.0 2 n+ n 0.1617 0.0883
|
|
2.0 2 nt n -0.1186 0.1186
|
|
2.0 2 o n 0.0427 -0.0427
|
|
2.0 2 op n -0.1684 0.1684
|
|
2.0 2 o' n -0.1684 0.1684
|
|
2.0 2 s n 0.1753 -0.1753
|
|
2.0 2 sp n 0.1346 -0.1346
|
|
2.0 2 s' n 0.1346 -0.1346
|
|
1.0 1 h* n 0.4395 -0.4395
|
|
2.0 2 p n 0.3359 -0.3359
|
|
2.0 2 f n -0.0731 0.0731
|
|
2.0 2 cl n 0.0897 -0.0897
|
|
2.0 2 br n 0.1422 -0.1422
|
|
2.0 2 i n 0.1554 -0.1554
|
|
2.0 2 si n 0.4368 -0.4368
|
|
2.0 2 nn nn 0.0000 0.0000
|
|
2.0 2 np nn 0.0000 0.0000
|
|
2.0 2 nh nn 0.1637 -0.1637
|
|
2.0 2 n= nn 0.0000 0.0000
|
|
2.0 3 n=1 nn 0.0000 0.0000
|
|
2.0 3 n=2 nn 0.0000 0.0000
|
|
2.0 2 n+ nn 0.1617 0.0883
|
|
2.0 2 nt nn -0.1186 0.1186
|
|
2.0 2 o nn 0.0427 -0.0427
|
|
2.0 2 op nn -0.1684 0.1684
|
|
2.0 2 o' nn -0.1684 0.1684
|
|
2.0 2 s nn 0.1753 -0.1753
|
|
2.0 2 sp nn 0.1346 -0.1346
|
|
2.0 2 s' nn 0.1346 -0.1346
|
|
1.0 1 h* nn 0.2487 -0.2487
|
|
2.0 2 p nn 0.3359 -0.3359
|
|
2.0 2 f nn -0.0731 0.0731
|
|
2.0 2 cl nn 0.0897 -0.0897
|
|
2.0 2 br nn 0.1422 -0.1422
|
|
2.0 2 i nn 0.1554 -0.1554
|
|
2.0 2 si nn 0.4368 -0.4368
|
|
1.0 1 np np 0.0000 0.0000
|
|
1.0 1 nh np -0.2823 0.2823
|
|
2.0 2 n= np 0.0000 0.0000
|
|
2.0 3 n=1 np 0.0000 0.0000
|
|
2.0 3 n=2 np 0.0000 0.0000
|
|
2.0 2 n+ np 0.1617 0.0883
|
|
2.0 2 nt np -0.1186 0.1186
|
|
2.0 2 o np 0.0427 -0.0427
|
|
2.0 2 op np -0.1684 0.1684
|
|
2.0 2 o' np -0.1684 0.1684
|
|
2.0 2 o- np -0.1684 0.1684
|
|
2.0 2 s np 0.1753 -0.1753
|
|
2.0 2 sp np 0.1346 -0.1346
|
|
2.0 2 s' np 0.1346 -0.1346
|
|
2.0 2 h* np 0.3278 -0.3278
|
|
2.0 2 p np 0.3359 -0.3359
|
|
2.0 2 f np -0.0731 0.0731
|
|
2.0 2 cl np 0.0897 -0.0897
|
|
2.0 2 br np 0.1422 -0.1422
|
|
2.0 2 i np 0.1554 -0.1554
|
|
2.0 2 si np 0.4368 -0.4368
|
|
2.0 2 nh nh 0.0000 0.0000
|
|
2.0 2 n= nh -0.1637 0.1637
|
|
2.0 3 n=1 nh -0.1637 0.1637
|
|
2.0 3 n=2 nh -0.1637 0.1637
|
|
2.0 2 n+ nh -0.0044 0.2544
|
|
2.0 2 nt nh -0.2783 0.2783
|
|
2.0 2 o nh -0.1090 0.1090
|
|
2.0 2 op nh -0.3148 0.3148
|
|
2.0 2 o' nh -0.3148 0.3148
|
|
2.0 2 s nh -0.0046 0.0046
|
|
2.0 2 sp nh -0.0454 0.0454
|
|
2.0 2 s' nh -0.0454 0.0454
|
|
1.0 1 h* nh 0.3925 -0.3925
|
|
1.0 1 hi nh 0.3925 0.1075
|
|
2.0 2 p nh 0.1375 -0.1375
|
|
2.0 2 f nh -0.2220 0.2220
|
|
2.0 2 cl nh -0.0854 0.0854
|
|
2.0 2 br nh -0.0438 0.0438
|
|
2.0 2 i nh -0.0356 0.0358
|
|
2.0 2 si nh 0.2278 -0.2278
|
|
2.0 2 n= n= 0.0000 0.0000
|
|
2.0 3 n=1 n= 0.0000 0.0000
|
|
2.0 3 n=2 n= 0.0000 0.0000
|
|
2.0 3 n=1 n=1 0.0000 0.0000
|
|
2.0 3 n=2 n=2 0.0000 0.0000
|
|
2.0 3 n=1 n=2 0.0000 0.0000
|
|
2.0 2 n+ n= 0.1617 0.0883
|
|
2.0 2 nt n= -0.1186 0.1186
|
|
2.0 2 nt n=1 -0.1186 0.1186
|
|
2.0 2 nt n=2 -0.1186 0.1186
|
|
2.0 2 o n= 0.0427 -0.0427
|
|
2.0 2 op n= -0.1684 0.1684
|
|
2.0 2 o' n= -0.1684 0.1684
|
|
2.0 2 o- n= -0.1684 0.1684
|
|
2.0 2 s n= 0.1753 -0.1753
|
|
2.0 2 sp n= 0.1346 -0.1346
|
|
2.0 2 s' n= 0.1346 -0.1346
|
|
2.0 2 h* n= 0.3278 -0.3278
|
|
2.0 2 p n= 0.3359 -0.3359
|
|
2.0 2 f n= -0.0731 0.0731
|
|
2.0 2 cl n= 0.0897 -0.0897
|
|
2.0 2 br n= 0.1422 -0.1422
|
|
2.0 2 i n= 0.1554 -0.1554
|
|
2.0 2 si n= 0.4368 -0.4368
|
|
2.0 3 n+ n=1 0.1617 0.0883
|
|
2.0 3 o n=1 0.0427 -0.0427
|
|
2.0 3 op n=1 -0.1684 0.1684
|
|
2.0 3 o' n=1 -0.1684 0.1684
|
|
2.0 3 s n=1 0.1753 -0.1753
|
|
2.0 3 sp n=1 0.1346 -0.1346
|
|
2.0 3 s' n=1 0.1346 -0.1346
|
|
2.0 3 h* n=1 0.3278 -0.3278
|
|
2.0 3 p n=1 0.3359 -0.3359
|
|
2.0 3 f n=1 -0.0731 0.0731
|
|
2.0 3 cl n=1 0.0897 -0.0897
|
|
2.0 3 br n=1 0.1422 -0.1422
|
|
2.0 3 i n=1 0.1554 -0.1554
|
|
2.0 3 si n=1 0.4368 -0.4368
|
|
2.0 3 n+ n=2 0.1617 0.0883
|
|
2.0 3 o n=2 0.0427 -0.0427
|
|
2.0 3 op n=2 -0.1684 0.1684
|
|
2.0 3 s n=2 0.1753 -0.1753
|
|
2.0 3 sp n=2 0.1346 -0.1346
|
|
2.0 3 o' n=2 -0.1684 0.1684
|
|
2.0 3 s' n=2 0.1346 -0.1346
|
|
2.0 3 h* n=2 0.3278 -0.3278
|
|
2.0 3 p n=2 0.3359 -0.3359
|
|
2.0 3 f n=2 -0.0731 0.0731
|
|
2.0 3 cl n=2 0.0897 -0.0897
|
|
2.0 3 br n=2 0.1422 -0.1422
|
|
2.0 3 i n=2 0.1554 -0.1554
|
|
2.0 3 si n=2 0.4368 -0.4368
|
|
2.0 2 n+ n+ 0.0000 0.0000
|
|
2.0 2 o n+ 0.1250 0.1250
|
|
2.0 2 op n+ -0.0918 0.3418
|
|
2.0 2 o' n+ -0.0918 0.3418
|
|
2.0 2 s n+ 0.2755 -0.0255
|
|
2.0 2 sp n+ 0.2341 0.0159
|
|
2.0 2 s' n+ 0.2341 0.0159
|
|
1.0 1 h+ n+ 0.2800 -0.0300
|
|
2.0 2 p n+ 0.4494 -0.1994
|
|
2.0 2 f n+ 0.0062 0.2438
|
|
2.0 2 cl n+ 0.1858 0.0642
|
|
2.0 2 br n+ 0.2452 0.0048
|
|
2.0 2 i n+ 0.2615 -0.0115
|
|
2.0 2 si n+ 0.5583 -0.3083
|
|
1.0 1 h* nr 0.4068 -0.4068
|
|
2.0 2 nt nt 0.0000 0.0000
|
|
2.0 2 o nt 0.1523 -0.1523
|
|
2.0 2 op nt -0.0585 0.0585
|
|
2.0 2 o' nt -0.0585 0.0585
|
|
2.0 2 s nt 0.3010 -0.3010
|
|
2.0 2 sp nt 0.2612 -0.2612
|
|
2.0 2 s' nt 0.2612 -0.2612
|
|
2.0 2 p nt 0.4691 -0.4691
|
|
2.0 2 h nt 0.4688 -0.4688
|
|
2.0 2 f nt 0.0367 -0.0367
|
|
2.0 2 cl nt 0.2141 -0.2141
|
|
2.0 2 br nt 0.2727 -0.2727
|
|
2.0 2 i nt 0.2889 -0.2889
|
|
2.0 2 si nt 0.5738 -0.5738
|
|
1.0 1 h* o* 0.3991 -0.3991
|
|
1.0 1 h* o 0.4241 -0.4241
|
|
2.0 2 o o 0.0000 0.0000
|
|
2.0 2 op o -0.1962 0.1962
|
|
2.0 2 o' o -0.1962 0.1962
|
|
2.0 2 s o 0.1143 -0.1143
|
|
2.0 2 sp o 0.0766 -0.0766
|
|
2.0 2 s' o 0.0766 -0.0766
|
|
2.0 2 p o 0.2548 -0.2548
|
|
2.0 2 f o -0.1077 0.1077
|
|
2.0 2 cl o 0.0367 -0.0367
|
|
2.0 2 br o 0.0818 -0.0818
|
|
2.0 2 i o 0.0924 -0.0924
|
|
2.0 2 si o 0.3425 -0.3425
|
|
2.0 2 op op 0.0000 0.0000
|
|
2.0 2 o' op 0.0000 0.0000
|
|
2.0 2 s op 0.3386 -0.3386
|
|
2.0 2 sp op 0.3024 -0.3024
|
|
2.0 2 s' op 0.3024 -0.3024
|
|
2.0 2 p op 0.4933 -0.4933
|
|
2.0 2 h op 0.4943 -0.4943
|
|
2.0 2 f op 0.0888 -0.0888
|
|
2.0 2 cl op 0.2585 -0.2585
|
|
2.0 2 br op 0.3140 -0.3140
|
|
2.0 2 i op 0.3297 -0.3297
|
|
2.0 2 si op 0.5883 -0.5883
|
|
2.0 2 o' o' 0.0000 0.0000
|
|
2.0 2 s o' 0.3386 -0.3386
|
|
2.0 2 sp o' 0.3024 -0.3024
|
|
2.0 2 s' o' 0.3024 -0.3024
|
|
2.0 2 p o' 0.4933 -0.4933
|
|
2.0 2 h o' 0.4943 -0.4943
|
|
2.0 2 f o' 0.0888 -0.0888
|
|
2.0 2 cl o' 0.2585 -0.2585
|
|
2.0 2 br o' 0.3140 -0.3140
|
|
2.0 2 i o' 0.3297 -0.3297
|
|
2.0 2 si o' 0.5883 -0.5883
|
|
2.0 2 p o- 0.3500 -0.8500
|
|
2.0 2 s s 0.0000 0.0000
|
|
2.0 2 sp s -0.0455 0.0455
|
|
2.0 2 s' s -0.0455 0.0455
|
|
2.0 2 p s 0.1600 -0.1600
|
|
2.0 2 h s 0.1392 -0.1392
|
|
2.0 2 f s -0.2380 0.2380
|
|
2.0 2 cl s -0.0898 0.0898
|
|
2.0 2 br s -0.0437 0.0437
|
|
2.0 2 i s -0.0345 0.0345
|
|
2.0 2 si s 0.2634 -0.2634
|
|
2.0 2 sp sp 0.0000 0.0000
|
|
2.0 2 s' sp 0.0000 0.0000
|
|
2.0 2 p sp 0.2106 -0.2106
|
|
2.0 2 h sp 0.1932 -0.1932
|
|
2.0 2 f sp -0.2011 0.2011
|
|
2.0 2 cl sp -0.0457 0.0457
|
|
2.0 2 br sp 0.0034 -0.0034
|
|
2.0 2 i sp 0.0140 -0.0140
|
|
2.0 2 si sp 0.3172 -0.3172
|
|
2.0 2 s' s' 0.0000 0.0000
|
|
2.0 2 p s' 0.2106 -0.2106
|
|
2.0 2 h s' 0.1932 -0.1932
|
|
2.0 2 f s' -0.2011 0.2011
|
|
2.0 2 cl s' -0.0457 0.0457
|
|
2.0 2 br s' 0.0034 -0.0034
|
|
2.0 2 i s' 0.0140 -0.0140
|
|
2.0 2 si s' 0.3172 -0.3172
|
|
2.0 2 p s- 0.1824 -0.6824
|
|
2.0 2 p p 0.0000 0.0000
|
|
2.0 2 h p -0.0356 0.0356
|
|
2.0 2 f p -0.3869 0.3869
|
|
2.0 2 cl p -0.2544 0.2544
|
|
2.0 2 br p -0.2156 0.2156
|
|
2.0 2 i p -0.2110 0.2110
|
|
2.0 2 si p 0.1069 -0.1069
|
|
2.0 2 h h 0.0000 0.0000
|
|
2.0 2 f h -0.3823 0.3823
|
|
2.0 2 cl h -0.2404 0.2404
|
|
2.0 2 br h -0.1978 0.1978
|
|
2.0 2 i h -0.1923 0.1923
|
|
2.0 2 si h 0.1537 -0.1537
|
|
2.0 2 f f 0.0000 0.0000
|
|
2.0 2 cl f 0.1589 -0.1589
|
|
2.0 2 br f 0.2099 -0.2099
|
|
2.0 2 i f 0.2234 -0.2234
|
|
2.0 2 si f 0.4789 -0.4789
|
|
2.0 2 cl cl 0.0000 0.0000
|
|
2.0 2 br cl 0.0507 -0.0507
|
|
2.0 2 i cl 0.0623 -0.0623
|
|
2.0 2 si cl 0.3598 -0.3598
|
|
2.0 2 br br 0.0000 0.0000
|
|
2.0 2 i br 0.0110 -0.0110
|
|
2.0 2 si br 0.3273 -0.3273
|
|
2.0 2 i i 0.0000 0.0000
|
|
2.0 2 si i 0.3263 -0.3263
|
|
2.0 2 si si 0.0000 0.0000
|
|
|
|
#reference 1
|
|
cff91 forcefield created
|
|
December 1991
|
|
@Author Biosym Technologies inc
|
|
@Date 25-December-91
|
|
|
|
#reference 2
|
|
automatic parameter assignment included
|
|
September 1992
|
|
@Author Shenghua Shi
|
|
@Date 17-August-92
|
|
|
|
#reference 3
|
|
for conjugated systems
|
|
September 1992
|
|
@Author Shenghua Shi
|
|
@Date 17-August-92
|
|
|
|
#reference 4
|
|
atom type c" changed to c*
|
|
September 1992
|
|
@Author Shenghua Shi
|
|
@Date 19-October-92
|
|
|
|
#reference 5
|
|
nonbond parameter for nt set equivalent to n=
|
|
December 1992
|
|
@Author Shenghua Shi
|
|
@Date 04-December-92
|
|
|
|
#reference 6
|
|
add a new atom type ct2 for carbon in CO2
|
|
July 1993
|
|
@Author Shenghua Shi
|
|
@Date 12-July-93
|
|
|
|
#reference 7
|
|
nonbond parameter for ct set equivalent to c=
|
|
July 1993
|
|
@Author Shenghua Shi
|
|
@Date 12-July-93
|
|
|
|
#reference 8
|
|
the auto torison parameters for (* o_ o_ *) and (* o_ s_ *) changed
|
|
from (1.00 3) to (5.00 2)
|
|
July 1993
|
|
@Author Shenghua Shi
|
|
@Date 12-July-93
|
|
|
|
#reference 9
|
|
atom type ca+ is added into the equivalence Table
|
|
July 1993
|
|
@Author Shenghua Shi
|
|
@Date 30-July-93
|
|
|
|
#reference 10
|
|
vdw parameter for nz is set equivalent to nt == n=
|
|
September 93
|
|
@Author Shenghua Shi
|
|
@Date 23-September-93
|
|
|
|
#reference 11
|
|
vdw parameter for s' and s- have been set equivalent to sp
|
|
April 94
|
|
@Author Shenghua Shi
|
|
@Date 06-April-94
|
|
|
|
|
|
#end
|
|
|
|
|