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!BIOSYM forcefield 1

#version	pcff.frc	1.0	1-July-91
#version	pcff.frc	2.0	1-March-92
#version	pcff.frc	2.1	1-October-93
#version	pcff.frc	2.2	1-November-94
#version	pcff.frc	3.0	1-March-95
#version	pcff.frc	3.1	1-April-96
#version	pcff.frc	4.0	8-October-13

#define cff91


!Ver Ref		Function	     Label
!--- ---    ------------------------------   ------
 1.0  1     atom_types                       cff91
 1.0  1     equivalence                      cff91
 2.0  1     auto_equivalence                 cff91_auto
 2.0  1     bond_increments                  cff91_auto
 2.0  1     quadratic_bond                   cff91_auto
 1.0  1     quartic_bond                     cff91
 2.0  1     quadratic_angle                  cff91_auto
 1.0  1     quartic_angle                    cff91
 2.0  1     torsion_1                        cff91_auto
 1.0  1     torsion_3                        cff91
 2.0  2     wilson_out_of_plane              cff91  cff91_auto
 2.0  1     nonbond(9-6)                     cff91
 1.0  1     bond-bond                        cff91
 1.0  1     bond-bond_1_3                    cff91
 1.0  1     bond-angle                       cff91
 1.0  1     angle-angle                      cff91
 1.0  1     end_bond-torsion_3               cff91
 1.0  1     middle_bond-torsion_3            cff91
 1.0  1     angle-torsion_3                  cff91
 1.0  1     angle-angle-torsion_1            cff91
 1.0  1     torsion-torsion_1                cff91


#atom_types           cff91

> Atom type definitions for any variant of cff91
> Masses from CRC 1973/74 pages B-250.

!Ver Ref  Type     Mass      Element   connection   Comment
!--- ---  -----  ----------  -------   ----------   ---------------------------
 2.1 11   Ag     107.86800     Ag          0        Silver metal
 2.1 11   Al      26.98200     Al          0        Aluminium metal
 2.1 11   Au     196.96700     Au          0        Gold metal
 1.0  1   Br      79.90900     Br          1        bromine ion
 1.0  1   Cl      35.45300     Cl          1        chlorine ion
 2.1 11   Cr      51.99600     Cr          0        Chromium metal
 2.1 11   Cu      63.54600     Cu          0        Copper metal
 2.1 11   Fe      55.84700     Fe          0        Iron metal
 2.1 11   K       39.10200      K          0        Potassium metal
 2.1 11   Li       6.94000     Li          0        Lithium metal
 2.1 11   Mo      95.94000     Mo          0        Molybdenum metal
 2.1 11   Na      22.99000     Na          0        Sodium metal
 2.1 11   Ni      58.71000     Ni          0        Nickel metal
 2.1 11   Pb     207.20000     Pb          0        Lead metal
 2.1 11   Pd     106.40000     Pd          0        Palladium metal
 2.1 11   Pt     195.09000     Pt          0        Platinum metal
 2.1 11   Sn     118.69000     Sn          0        Tin metal
 2.1 11   W      183.85000      W          0        Tungsten metal
 2.1  8   ar      39.94400     Ar          0        Argon
 3.0 10   az      26.98200     Al          4        aluminium atom in zeolites
 1.0  1   br      79.90900     Br          1        bromine atom
 1.0  1   c       12.01115      C          4        generic SP3 carbon
 1.0  1   c+      12.01115      C          3        C in guanidinium group
 1.0  1   c-      12.01115      C          3        C in charged carboxylate
 1.0  1   c1      12.01115      C          4        sp3 carbon with 1 H 3 heavies
 1.0  1   c2      12.01115      C          4        sp3 carbon with 2 H's, 2 Heavy's
 1.0  1   c3      12.01115      C          4        sp3 carbon with 3 hHs 1 heavy
 1.0  1   c3h     12.01115      C          4        sp3 carbon in 3-membered ring with hydrogens
 1.0  1   c3m     12.01115      C          4        sp3 carbon in 3-membered ring
 1.0  1   c4h     12.01115      C          4        sp3 carbon in 4-membered ring with hydrogens
 1.0  1   c4m     12.01115      C          4        sp3 carbon in 4-membered ring
 1.0  1   c5      12.01115      C          3        sp2 aromatic carbon in 5-membered ring
 1.0  1   c=      12.01115      C          3        non aromatic end doubly bonded carbon
 1.0  1   c=1     12.01115      C          3        non aromatic, next to end doubly bonded carbon
 1.0  1   c=2     12.01115      C          3        non aromatic doubly bonded carbon
 2.1  8   c_0     12.01115      C          3        carbonyl carbon of aldehydes, ketones
 2.1  8   c_1     12.01115      C          3        carbonyl carbon of acid, ester, amide 
 2.1  8   c_2     12.01100      C          3        carbonyl carbon of carbamate, urea
 1.0  1   c_a     12.01115      C          4        general amino acid alpha carbon (sp3)
 1.0  1   ca+     40.08000     Ca          1        calcium ion  
 1.0  1   cg      12.01115      C          4        sp3 alpha carbon in glycine
 1.0  1   ci      12.01115      C          3        sp2 aromatic carbon in charged imidazole ring (His+)
 1.0  1   cl      35.45300     Cl          1        chlorine atom
 1.0  1   co      12.01115      C          4        sp3 carbon in acetals
 1.0  1   coh     12.01115      C          4        sp3 carbon in acetals with hydrogen
 1.0  1   cp      12.01115      C          3        sp2 aromatic carbon
 1.0  1   cr      12.01115      C          3        C in neutral arginine
 1.0  1   cs      12.01115      C          3        sp2 aromatic carbon in 5 membered ring next to S
 1.0  1   ct      12.01115      C          2        sp carbon involved in a triple bond
 2.0  5   cz      12.01100      C          3        carbonyl carbon of carbonate
 1.0  1   dw       2.01400      D          1        deuterium in heivy water    
 2.1  8   f       18.99840      F          1        fluorine  atom  
 1.0  1   h        1.00797      H          1        generic hydrogen bound to C, Si,or H    
 1.0  1   h*       1.00797      H          1        hydrogen bonded to nitrogen, Oxygen
 1.0  1   h+       1.00797      H          1        charged hydrogen in cations
 3.0 10   hb       1.00782      H          1        hydrogen atom in bridging hydroxyl group
 1.0  1   hc       1.00797      H          1        hydrogen bonded to carbon  
 2.1  8   he       4.00300     He          0        Helium                      
 1.0  1   hi       1.00797      H          1        Hydrogen in charged imidazole ring
 1.0  1   hn       1.00797      H          1        hydrogen bonded to nitrogen 
 2.1  8   hn2      1.00800      H          1        amino hydrogen
 1.0  1   ho       1.00797      H          1        hydrogen bonded to oxygen
 2.1  8   ho2      1.00800      H          1        hydroxyl hydrogen 
 3.0 10   hoa      1.00782      H          1        hydrogen atom in terminal hydroxyl group on aluminium
 3.0 10   hos      1.00782      H          1        hydrogen atom in terminal hydroxyl group on silicon
 1.0  1   hp       1.00797      H          1        hydrogen bonded to phosphorus 
 1.0  1   hs       1.00797      H          1        hydrogen bonded to sulfur  
 2.2  9   hsi      1.00800      H          1        silane hydrogen
 1.0  1   hw       1.00797      H          1        hydrogen in water
 1.0  1   i      126.90440      I          1        iodine atom
 2.1  8   kr      83.80000     Kr          0        Krypton
 1.0  1   n       14.00670      N          3        generic sp2 nitrogen (in amids))
 1.0  1   n+      14.00670      N          4        sp3 nitrogen in protonated amines
 1.0  1   n1      14.00670      N          3        sp2 nitrogen in charged arginine
 1.0  1   n2      14.00670      N          3        sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2) 
 1.0  1   n3m     14.00670      N          3        sp3 nitrogen in 3- membered ring
 1.0  1   n3n     14.00670      N          3        sp2 nitrogen in 3- membered ring
 1.0  1   n4      14.00670      N          4        sp3 nitrogen in protonated amines
 1.0  1   n4m     14.00670      N          3        sp3 nitrogen in 4- membered ring
 1.0  1   n4n     14.00670      N          3        sp2 nitrogen in 4- membered ring
 1.0  1   n=      14.00670      N          2        non aromatic end doubly bonded nitrogen
 1.0  1   n=1     14.00670      N          2        non aromatic, next to end doubly bonded carbon
 1.0  1   n=2     14.00670      N          2        non aromatic doubly bonded nitrogen            
 1.0  1   n_2     14.01000      N          3        nitrogen of urethane
 1.0  1   na      14.00670      N          3        sp3 nitrogen in amines
 1.0  1   nb      14.00670      N          3        sp2 nitrogen in aromatic amines
 2.1  8   ne      20.18300     Ne          0        Neon 
 1.0  1   nh      14.00670      N          3        sp2 nitrogen in 5 or 6 membered ring
 1.0  1   nh+     14.00670      N          3        protonated nitrogen in 6 membered ring
 1.0  1   nho     14.00670      N          3        sp2 nitrogen in 6 membered ring next to a carbonyl 
 1.0  1   ni      14.00670      N          3        nitrogen in charged imidazole ring
 1.0  1   nn      14.00670      N          3        sp2 nitrogen in aromatic amines
 1.0  1   np      14.00670      N          2        sp2 nitrogen in 5- or 6- membered ring
 1.0  1   npc     14.00670      N          3        sp2 nitrogen in 5- or 6- membered ring and with a heavy atom
 1.0  1   nr      14.00670      N          3        sp2 nitrogen (NH2) in guanidinium group (HN=C(NH2)2)
 1.0  1   nt      14.00670      N          1        sp nitrogen involved in a triple bond
 1.0  1   nz      14.00670      N          1        sp3 nitrogen bonded to two atoms
 1.0  1   o       15.99940      O          2        generic SP3 oxygen
 1.0  1   o*      15.99940      O          2        oxygen in water
 1.0  1   o-      15.99940      O          1        partial double oxygen  
 1.0  1   o3e     15.99940      O          2        sp3 oxygen  in three membered ring
 1.0  1   o4e     15.99940      O          2        sp3 oxygen  in  four  membered ring
 2.1  8   o=      15.99940      O          1        oxygen double bonded to O, C, S, N, P
 2.1  8   o_1     15.99940      O          1        oxygen in carbonyl group
 2.1  8   o_2     15.99940      O          2        ester oxygen
 3.0 10   oah     15.99491      O          2        oxygen atom in terminal hydroxyl group on aluminium
 3.0 10   oas     15.99491      O          2        oxygen atom between aluminium and silicon
 3.0 10   ob      15.99491      O          3        oxygen atom in bridging hydroxyl group
 1.0  1   oc      15.99940      O          2        sp3 oxygen  in ether or acetals
 1.0  1   oe      15.99940      O          2        sp3 oxygen  in ester
 1.0  1   oh      15.99940      O          2        oxygen bonded to hydrogen
 2.0  5   oo      15.99940      O          1        oxygen in carbonyl group, carbonate only
 1.0  1   op      15.99940      O          2        sp2 aromatic in 5 membered ring 
 3.0 10   osh     15.99491      O          2        oxygen atom in terminal hydroxyl group on silicon
 1.0  1   osi     16.00000      O          2        siloxane oxygen
 3.0 10   oss     15.99491      O          2        oxygen atom betweem two silicons
 2.0  5   oz      15.99940      O          2        ester oxygen in carbonate
 1.0  1   p       30.97380      P          4        general phosphorous atom
 1.0  1   p=      30.97380      P          5        phosphazene phosphorous atom
 1.0  1   s       32.06400      S          2        sp3 sulfur
 1.0  1   s'      32.06400      S          1        S in thioketone group
 1.0  1   s-      32.06400      S          1        partial double sulfur 
 1.0  1   s1      32.06400      S          2        sp3 sulfur involved in (S-S) group of disulfides
 1.0  1   s3e     32.06400      S          2        sulfur  in three membered ring
 1.0  1   s4e     32.06400      S          2        sulfur  in four membered ring
 1.0  1   sc      32.06400      S          2        sp3 sulfur in methionines (C-S-C) group
 1.0  1   sf      32.06400      S          1        S in sulfonate group
 1.0  1   sh      32.06400      S          2        sp3 sulfur in sulfhydryl (-SH) group (e.g. cysteine) 
 1.0  1   si      28.08600     Si          4        silicon atom
 1.0  1   sio     28.08600     Si          4        siloxane silicon
 1.0  1   sp      32.06400      S          2        sulfur in an aromatic ring (e.g. thiophene)
 3.0 10   sz      28.08600     Si          4        silicon atom in zeolites
 2.1  8   xe     131.30000     Xe          0        Xenon   


#equivalence          cff91

!                      Equivalences
!       ------------------------------------------
!Ver Ref  Type   NonB   Bond   Angle  Torsion  OOP
!--- ---  -----  -----  -----  -----  -------  -----
 2.1 11   Ag     Ag     Ag     Ag     Ag       Ag   
 2.1 11   Al     Al     Al     Al     Al       Al   
 2.1 11   Au     Au     Au     Au     Au       Au   
 1.0  1   Br     Br     Br     Br     Br       Br   
 1.0  1   Cl     Cl     Cl     Cl     Cl       Cl   
 2.1 11   Cr     Cr     Cr     Cr     Cr       Cr   
 2.1 11   Cu     Cu     Cu     Cu     Cu       Cu   
 2.1 11   Fe     Fe     Fe     Fe     Fe       Fe   
 2.1 11   K      K      K      K      K        K    
 2.1 11   Li     Li     Li     Li     Li       Li   
 2.1 11   Mo     Mo     Mo     Mo     Mo       Mo   
 2.1 11   Na     Na     Na     Na     Na       Na   
 1.0  1   Na     Na     Na     Na     Na       Na   
 2.1 11   Ni     Ni     Ni     Ni     Ni       Ni   
 2.1 11   Pb     Pb     Pb     Pb     Pb       Pb   
 2.1 11   Pd     Pd     Pd     Pd     Pd       Pd   
 2.1 11   Pt     Pt     Pt     Pt     Pt       Pt   
 2.1 11   Sn     Sn     Sn     Sn     Sn       Sn   
 2.1 11   W      W      W      W      W        W    
 2.1  8   ar     ar     ar     ar     ar       ar   
 3.0 10   az     az     az     az     az       az   
 1.0  1   br     br     br     br     br       br   
 1.0  1   c      c      c      c      c        c    
 1.0  1   c+     c+     c+     c+     c+       c+   
 1.0  1   c-     c-     c-     c-     c-       c-   
 1.0  1   c1     c      c      c      c        c    
 1.0  1   c2     c      c      c      c        c    
 1.0  1   c3     c      c      c      c        c    
 1.0  1   c3h    c      c      c      c        c    
 1.0  1   c3m    c      c      c      c        c    
 1.0  1   c4h    c      c      c      c        c    
 1.0  1   c4m    c      c      c      c        c    
 1.0  1   c5     cp     cp     cp     cp       cp   
 1.0  1   c=     c=     c=     c=     c=       c=   
 1.0  1   c=1    c=     c=1    c=     c=1      c=   
 1.0  1   c=2    c=     c=2    c=     c=2      c=   
 1.0  1   c_0    c_0    c_0    c_0    c_0      c_0  
 1.0  1   c_1    c_1    c_1    c_1    c_1      c_1  
 1.0  1   c_2    c_2    c_2    c_2    c_2      c_2  
 1.0  1   c_a    c      c      c      c        c    
 1.0  1   ca+    ca+    ca+    ca+    ca+      ca+  
 1.0  1   cg     c      c      c      c        c    
 1.0  1   ci     cp     cp     cp     cp       cp   
 1.0  1   cl     cl     cl     cl     cl       cl   
 1.0  1   co     c      c      c      c        c    
 1.0  1   coh    c      c      c      c        c    
 1.0  1   cp     cp     cp     cp     cp       cp   
 1.0  1   cr     cr     cr     cr     cr       cr   
 1.0  1   cs     cp     cp     cp     cp       cp   
 1.0  1   ct     ct     ct     ct     ct       ct   
 2.0  5   cz     cz     cz     cz     cz       cz   
 1.0  1   dw     h*     h*     h*     h*       h*   
 1.0  1   f      f      f      f      f        f    
 1.0  1   h      h      h      h      h        h    
 1.0  1   h*     h*     h*     h*     h*       h*   
 1.0  1   h+     h+     h+     h+     h+       h+   
 3.0 10   hb     hb     hb     hb     hb       hb   
 1.0  1   hc     h      h      h      h        h    
 2.1  8   he     he     he     he     he       he   
 1.0  1   hi     h*     hi     h*     h*       h*   
 1.0  1   hn     h*     h*     h*     h*       h*   
 1.0  1   hn2    hn2    hn2    hn2    hn2      hn2  
 1.0  1   ho     h*     h*     h*     h*       h*   
 1.0  1   ho2    ho2    ho2    ho2    ho2      ho2  
 3.0 10   hoa    hoa    hoa    hoa    hoa      hoa  
 3.0 10   hos    hos    hos    hos    hos      hos  
 1.0  1   hp     h      h      h      h        h    
 1.0  1   hs     h      h      h      h        h    
 2.0  1   hsi    hsi    h      h      h        h    
 1.0  1   hw     h*     h*     h*     h*       h*   
 1.0  1   i      i      i      i      i        i    
 2.1  8   kr     kr     kr     kr     kr       kr   
 1.0  1   n      n      n      n      n        n    
 1.0  1   n+     n+     n+     n+     n+       n+   
 1.0  1   n1     nr     nr     nr     nr       nr   
 1.0  1   n2     nr     nr     nr     nr       nr   
 1.0  1   n3m    na     na     na     na       na   
 1.0  1   n3n    n      n      n      n        n    
 1.0  1   n4     n+     n+     n+     n+       n+   
 1.0  1   n4m    na     na     na     na       na   
 1.0  1   n4n    n      n      n      n        n    
 1.0  1   n=     n=     n=     n=     n=       n=   
 1.0  1   n=1    n=     n=1    n=     n=1      n=   
 1.0  1   n=2    n=     n=2    n=     n=2      n=   
 1.0  1   n_2    n_2    n_2    n_2    n_2      n_2  
 1.0  1   na     na     na     na     na       na   
 1.0  1   nb     nn     nn     nn     nn       nn   
 2.1  8   ne     ne     ne     ne     ne       ne   
 1.0  1   nh     nh     nh     nh     nh       nh   
 1.0  1   nh+    nh     nh+    nh     nh       nh   
 1.0  1   nho    nh     nh     nh     nh       nh   
 1.0  1   ni     nh     nh     nh     nh       nh   
 1.0  1   nn     nn     nn     nn     nn       nn   
 1.0  1   np     np     np     np     np       np   
 1.0  1   npc    nh     nh     nh     nh       nh   
 1.0  1   nr     nr     nr     nr     nr       nr   
 1.0  1   nt     nt     nt     nt     nt       nt   
 1.0  1   nz     nz     nz     nz     nz       nz   
 1.0  1   o      o      o      o      o        o    
 1.0  1   o*     o*     o*     o*     o*       o*   
 1.0  1   o-     o-     o-     o-     o-       o-   
 1.0  1   o3e    o      o      o      o        o    
 1.0  1   o4e    o      o      o      o        o    
 1.0  1   o=     o=     o=     o-     o-       o-   
 1.0  1   o_1    o_1    o_1    o_1    o_1      o_1  
 1.0  1   o_2    o_2    o_2    o_2    o_2      o_2  
 3.0 10   oah    oah    oah    oah    oah      oah  
 3.0 10   oas    oas    oas    oas    oas      oas  
 3.0 10   ob     ob     ob     ob     ob       ob   
 1.0  1   oc     o      o      o      o        o    
 1.0  1   oe     o      o      o      o        o    
 1.0  1   oh     o      o      o      o        o    
 2.0  5   oo     oo     oo     oo     oo       oo   
 1.0  1   op     op     op     op     op       op   
 3.0 10   osh    osh    osh    osh    osh      osh  
 1.0  1   osi    osi    osi    osi    osi      osi  
 3.0 10   oss    oss    oss    oss    oss      oss  
 2.0  5   oz     oz     oz     oz     oz       oz   
 1.0  1   p      p      p      p      p        p    
 1.0  1   p=     p=     p=     p=     p=       p=   
 1.0  1   s      s      s      s      s        s    
 1.0  1   s'     s'     s'     s'     s'       s'   
 1.0  1   s-     sp     sp     sp     sp       sp   
 1.0  1   s1     s      s      s      s        s    
 1.0  1   s3e    s      s      s      s        s    
 1.0  1   s4e    s      s      s      s        s    
 1.0  1   sc     s      s      s      s        s    
 1.0  1   sf     s'     s'     s'     s'       s'   
 1.0  1   sh     s      s      s      s        s    
 1.0  1   si     si     si     si     si       si   
 1.0  1   sio    sio    sio    sio    sio      sio  
 1.0  1   sp     sp     sp     sp     sp       sp   
 3.0 10   sz     sz     sz     sz     sz       sz   
 2.1  8   xe     xe     xe     xe     xe       xe   


#auto_equivalence     cff91_auto

!                      Equivalences
!       ------------------------------------------
!Ver  Ref   Type  NonB Bond   Bond     Angle    Angle     Torsion   Torsion      OOP      OOP 
!                       Inct           End atom Apex atom End Atoms Center Atoms End Atom Center Atom
!---- ---   ----  ---- ------ ----  ---------- --------- --------- -----------  -------- ----------- 
 2.0  1     Br    Br   Br     Br_   Br_        Br_       Br_       Br_          Br_      Br_  
 2.0  1     Cl    Cl   Cl     Cl_   Cl_        Cl_       Cl_       Cl_          Cl_      Cl_  
 2.0  1     Na    Na   Na     Na_   Na_        Na_       Na_       Na_          Na_      Na_  
 2.1  8     ar    ar   ar     ar_   ar_        ar_       ar_       ar_          ar_      ar_  
 2.0  1     br    br   br     br_   br_        br_       br_       br_          br_      br_  
 2.0  1     c     c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     c+    c+   c+     cr_   c_         c'_       c_        c+_          c_       c'_  
 2.0  1     c-    c-   c-     c'_   c_         c'_       c_        c'_          c_       c'_  
 2.0  1     c1    c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     c2    c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     c3    c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     c3h   c    c      c3m_  c3m_       c3m_      c_        c_           c_       c_   
 2.0  1     c3m   c    c      c3m_  c3m_       c3m_      c_        c_           c_       c_   
 2.0  1     c4h   c    c      c4m_  c4m_       c4m_      c_        c_           c_       c_   
 2.0  1     c4m   c    c      c4m_  c4m_       c4m_      c_        c_           c_       c_   
 2.0  1     c5    cp   cp     cp_   c_         cp_       c_        cp_          c_       cp_  
 2.0  1     c=    c=   c=     c=_3  c_         c=_       c_        c=_3         c_       c=_  
 2.0  1     c=1   c=   c=     c=_1  c_         c=_       c_        c=_1         c_       c=_  
 2.0  1     c=2   c=   c=     c=_2  c_         c=_       c_        c=_2         c_       c=_  
 2.0  1     c_0   c_0  c_0    c'_   c_         c'_       c_        c'_          c_       c'_  
 2.0  1     c_1   c_1  c_1    c'_   c_         c'_       c_        c'_          c_       c'_  
 2.0  1     c_2   c_2  c_2    c'_   c_         c'_       c_        c'_          c_       c'_  
 2.0  1     c_a   c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     ca+   ca+  ca+    ca_   ca_        ca_       ca_       ca_          ca_      ca_  
 2.0  1     cg    c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     ci    cp   ci     ci_   c_         cp_       c_        cp_          c_       cp_  
 2.0  1     cl    cl   cl     cl_   cl_        cl_       c_        cl_          cl_      cl_  
 2.0  1     co    c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     coh   c    c      c_    c_         c_        c_        c_           c_       c_   
 2.0  1     cp    cp   cp     cp_   c_         cp_       c_        cp_          c_       cp_  
 2.0  1     cr    cr   cr     cr_   c_         c'_       c_        c=_3         c_       c'_  
 2.0  1     cs    cp   cp     cp_   c_         cp_       c_        cp_          c_       cp_  
 2.0  1     ct    ct   ct     ct_   c_         ct_       c_        ct_          c_       ct_  
 2.0  5     cz    cz   cz     c'_   c_         c'_       c_        c'_          c_       c'_  
 2.0  1     dw    h*   h*     h_    h_         h_        h_        h_           h_       h_   
 2.0  1     f     f    f      f_    f_         f_        f_        f_           f_       f_   
 2.0  1     h     h    h      h_    h_         h_        h_        h_           h_       h_   
 2.0  1     h*    h*   h*     h_    h_         h_        h_        h_           h_       h_   
 2.0  1     h+    h+   h+     h_    h_         h_        h_        h_           h_       h_   
 2.0  1     hc    h    h      h_    h_         h_        h_        h_           h_       h_   
 2.1  8     he    he   he     he_   he_        he_       he_       he_          he_      he_  
 2.0  1     hi    h*   hi     h_    h_         h_        h_        h_           h_       h_   
 2.0  1     hn    h*   h*     h_    h_         h_        h_        h_           h_       h_   
 2.0  1     hn2   hn2  hn2    h_    h_         h_        h_        h_           h_       h_   
 2.0  1     ho    h*   h*     h_    h_         h_        h_        h_           h_       h_   
 2.0  1     ho2   ho2  ho2    h_    h_         h_        h_        h_           h_       h_   
 2.0  1     hp    h    h      h_    h_         h_        h_        h_           h_       h_   
 2.0  1     hs    h    h      h_    h_         h_        h_        h_           h_       h_   
 2.2  9     hsi   hsi  hsi    h_    h_         h_        h_        h_           h_       h_   
 2.0  1     hw    h*   h*     h_    h_         h_        h_        h_           h_       h_   
 2.0  1     i     i    i      i_    i_         i_        i_        i_           i_       i_   
 2.1  8     kr    kr   kr     kr_   kr_        kr_       kr_       kr_          kr_      kr_  
 2.0  1     n     n    n      n_    n_         n_        n_        n_           n_       n_   
 2.0  1     n+    n+   n+     n+_   n_         na_       n_        na_          n_       na_  
 2.0  1     n1    nr   nr     n_    n_         n_        n_        n_           n_       nr_  
 2.0  1     n2    nr   nr     n_    n_         n_        n_        n_           n_       nr_  
 2.0  1     n3m   na   na     n3m_  n3m_       n3m_      n_        na_          n_       na_  
 2.0  1     n3n   n    n      n3m_  n3m_       n3m_      n_        n3n_         n_       n_   
 2.0  1     n4    n+   n+     n+_   n_         na_       n_        na_          n_       na_  
 2.0  1     n4m   na   na     n4m_  n4m_       n4m_      n_        na_          n_       na_  
 2.0  1     n4n   n    n      n4m_  n4m_       n4m_      n_        n_           n_       n_   
 2.0  1     n=    n=   n=     n=_3  n_         n_        n_        n=_3         n_       n=_  
 2.0  1     n=1   n=   n=     n=_1  n_         n_        n_        n=_1         n_       n=_  
 2.0  1     n=2   n=   n=     n=_2  n_         n_        n_        n=_2         n_       n=_  
 2.0  1     n_2   n_2  n_2    n_    n_         n_        n_        n=_2         n_       n=_  
 2.0  1     na    na   na     na_   n_         na_       n_        na_          n_       na_  
 2.0  1     nb    nn   nn     np_   n_         n_        n_        n_           n_       n_   
 2.1  8     ne    ne   ne     ne_   ne_        ne_       ne_       ne_          ne_      ne_  
 2.0  1     nh    nh   nh     np_   n_         np_       n_        np_          n_       np_  
 2.0  1     nh+   nh   nh+    np_   n_         np_       n_        np_          n_       np_  
 2.0  1     nho   nh   nh     np_   n_         np_       n_        np_          n_       np_  
 2.0  1     ni    nh   nh     ni_   n_         np_       n_        np_          n_       np_  
 2.0  1     nn    nn   nn     na_   n_         n_        n_        n_           n_       n_   
 2.0  1     np    np   np     np_   n_         np_       n_        np_          n_       np_  
 2.0  1     npc   nh   nh     np_   n_         np_       n_        np_          n_       np_  
 2.0  1     nr    nr   nr     n_    n_         n_        n_        n_           n_       nr_  
 2.0  1     nt    nt   nt     nt_   n_         nt_       n_        nt_          n_       nt_  
 2.0  1     nz    nz   nz     nz_   n_         nz_       n_        nz_          n_       nz_  
 2.0  1     o     o    o      o_    o_         o_        o_        o_           o_       o_   
 2.0  1     o*    o*   o*     o_    o_         o*_       o_        o_           o_       o_   
 2.0  1     o-    o-   o-     o-_   o'_        o'_       o_        o'_          o_       o'_  
 2.0  1     o3e   o    o      o3e_  o3e_       o3e_      o_        o_           o_       o_   
 2.0  1     o4e   o    o      o4e_  o4e_       o4e_      o_        o_           o_       o_   
 2.0  1     o=    o-   o-     o-_   o'_        o'_       o_        o'_          o_       o'_  
 2.0  1     o_1   o_1  o_1    o'_   o'_        o'_       o_        o'_          o_       o'_  
 2.0  1     o_2   o_2  o_2    o'_   o'_        o'_       o_        o'_          o_       o'_  
 2.0  1     oc    o    o      o_    o_         o_        o_        o_           o_       o_   
 2.0  1     oe    o    o      o_    o_         o_        o_        o_           o_       o_   
 2.0  1     oh    o    o      o_    o_         o_        o_        o_           o_       o_   
 2.0  5     oo    oo   oo     o'_   o'_        o'_       o_        o'_          o_       o'_  
 2.0  1     op    op   op     op_   o_         op_       o_        o_           o_       op_  
 2.0  1     osi   osi  osi    o_    o_         o_        o_        o_           o_       o_   
 2.0  5     oz    oz   oz     o'_   o'_        o'_       o_        o'_          o_       o'_  
 2.0  1     p     p    p      p_    p_         p_        p_        p_           p_       p_   
 2.0  1     p=    p=   p=     p_    p_         p_        p_        p_           p_       p_   
 2.0  1     s     s    s      s_    s_         s_        s_        s_           s_       s_   
 2.0  1     s'    s    s'     s'_   s'_        s_        s_        s_           s_       s_   
 2.0  1     s-    s    s-     s-_   s'_        s'_       s_        s'_          s_       s'_  
 2.0  1     s1    s    s      s_    s_         s_        s_        s_           s_       s_   
 2.0  1     s3e   s    s      s3e_  s3e_       s3e_      s_        s_           s_       s_   
 2.0  1     s4e   s    s      s4e_  s4e_       s4e_      s_        s_           s_       s_   
 2.0  1     sc    s    s      s_    s_         s_        s_        s_           s_       s_   
 2.0  1     sf    s    s'     s'_   s'_        s_        s_        s_           s_       s_   
 2.0  1     sh    s    s      s_    s_         s_        s_        s_           s_       s_   
 2.0  1     si    si   si     si_   si_        si_       si_       si_          si_      si_  
 2.0  1     sio   sio  sio    si_   si_        si_       si_       si_          si_      si_  
 2.0  1     sp    sp   sp     sp_   s_         sp_       s_        sp_          s_       sp_  
 2.1  8     xe    xe   xe     xe_   xe_        xe_       xe_       xe_          xe_      xe_  


#bond_increments      cff91_auto

!Ver Ref    I     J     DeltaIJ   DeltaJI
!--- ---  ----- -----   -------   -------
 2.1 11   Ag    Ag       0.0000   0.0000
 2.1 11   Al    Al       0.0000   0.0000
 2.1 11   Au    Au       0.0000   0.0000
 2.1 11   Cr    Cr       0.0000   0.0000
 2.1 11   Cu    Cu       0.0000   0.0000
 2.1 11   Fe    Fe       0.0000   0.0000
 2.1 11   K     K        0.0000   0.0000
 2.1 11   Li    Li       0.0000   0.0000
 2.1 11   Mo    Mo       0.0000   0.0000
 2.1 11   Na    Na       0.0000   0.0000
 2.1 11   Ni    Ni       0.0000   0.0000
 2.1 11   Pb    Pb       0.0000   0.0000
 2.1 11   Pd    Pd       0.0000   0.0000
 2.1 11   Pt    Pt       0.0000   0.0000
 2.1 11   Sn    Sn       0.0000   0.0000
 2.1 11   W     W        0.0000   0.0000
 3.0 10   az    oah      0.3013  -0.3013
 3.0 10   az    oas      0.1694  -0.1694
 3.0 10   az    ob       0.0284  -0.0284
 2.0  2   br    br       0.0000   0.0000
 2.1  8   br    c       -0.1600   0.1600
 2.0  2   br    c-      -0.0281   0.0281
 2.0  3   br    c=      -0.0800   0.0800
 2.0  3   br    c=1     -0.0800   0.0800
 2.0  3   br    c=2     -0.0800   0.0800
 2.0  3   br    c_0     -0.0800   0.0800
 2.0  3   br    c_1     -0.0800   0.0800
 2.0  2   br    cl       0.0507  -0.0507
 2.0  3   br    cp      -0.0800   0.0800
 2.0  2   br    ct       0.0173  -0.0173
 2.0  2   br    f        0.2099  -0.2099
 2.0  2   br    h       -0.1978   0.1978
 2.0  2   br    i       -0.0110   0.0110
 2.0  2   br    n        0.1422  -0.1422
 2.0  2   br    n+       0.2452   0.0048
 2.0  2   br    n=       0.1422  -0.1422
 2.0  2   br    n=1      0.1422  -0.1422
 2.0  2   br    n=2      0.1422  -0.1422
 2.0  2   br    na       0.0601  -0.0601
 2.0  2   br    nh      -0.0438   0.0438
 2.0  2   br    nn       0.1422  -0.1422
 2.0  2   br    np       0.1422  -0.1422
 2.0  2   br    o        0.0818  -0.0818
 2.0  2   br    op       0.3140  -0.3140
 2.0  2   br    p       -0.2156   0.2156
 2.0  2   br    s       -0.0437   0.0437
 2.0  2   br    s'       0.0034  -0.0034
 2.0  2   br    si      -0.3273   0.3273
 2.0  2   br    sp       0.0034  -0.0034
 1.0  1   c     c        0.0000   0.0000
 1.0  1   c     c-      -0.2300   0.2300
 1.0  1   c     c=       0.0000   0.0000
 1.0  1   c     c=1      0.0000   0.0000
 1.0  1   c     c=2      0.0000   0.0000
 1.0  1   c     c_0      0.0000   0.0000
 1.0  1   c     c_1      0.0000   0.0000
 2.1  8   c     cl       0.1840  -0.1840
 1.0  1   c     cp       0.0000   0.0000
 1.0  1   c     cr       0.0000   0.0000
 1.0  1   c     ct       0.0400  -0.0400
 2.1  8   c     f        0.2500  -0.2500
 1.0  1   c     h       -0.0530   0.0530
 2.0  2   c     i        0.1120  -0.1120
 1.0  1   c     n        0.2108  -0.2108
 1.0  1   c     n+       0.4071  -0.1571
 1.0  1   c     n=       0.3000  -0.3000
 1.0  1   c     n=1      0.3000  -0.3000
 1.0  1   c     n=2      0.3000  -0.3000
 2.1  7   c     n_2      0.2100  -0.2100
 1.0  1   c     na       0.0827  -0.0827
 1.0  2   c     nh       0.0610  -0.0610
 1.0  2   c     nn       0.2108  -0.2108
 1.0  3   c     np       0.1100  -0.1100
 1.0  1   c     nr       0.4802  -0.4802
 1.0  2   c     nt       0.3640  -0.3640
 2.1  8   c     o        0.1330  -0.1330
 2.1  6   c     o_2      0.2250  -0.2250
 2.0  4   c     oz       0.0500  -0.0500
 2.0  2   c     p        0.0110  -0.0110
 3.1 12   c     p=      -0.0500   0.0500
 1.0  1   c     s        0.0650  -0.0650
 2.2  9   c     si      -0.1350   0.1350
 2.0  2   c     si      -0.1767   0.1767
 1.0  4   c     sio     -0.1000   0.1000
 1.0  1   c+    nr       0.2653   0.0680
 2.0  2   c-    c-       0.0000   0.0000
 2.0  2   c-    c_0      0.1368  -0.1368
 2.0  2   c-    c_1      0.1368  -0.1368
 2.0  2   c-    cl       0.0747  -0.0747
 2.0  2   c-    cp      -0.0424   0.0424
 2.0  2   c-    ct       0.0432  -0.0432
 2.0  2   c-    f        0.2241  -0.2241
 1.0  1   c-    h       -0.0530   0.0530
 2.0  2   c-    i        0.0185  -0.0185
 2.0  2   c-    n        0.1607  -0.1607
 2.0  2   c-    n+       0.2597  -0.0097
 2.0  2   c-    n=       0.1607  -0.1607
 2.0  2   c-    n=1      0.1607  -0.1607
 2.0  2   c-    n=2      0.1607  -0.1607
 2.0  2   c-    nh      -0.0176   0.0176
 2.0  2   c-    nn       0.1607  -0.1607
 2.0  2   c-    np       0.1607  -0.1607
 2.0  2   c-    o        0.1012  -0.1012
 1.0  1   c-    o-       0.0337  -0.5337
 2.0  2   c-    o_1      0.3241  -0.3241
 2.0  2   c-    op       0.3241  -0.3241
 2.0  2   c-    p       -0.0857   0.0857
 2.0  2   c-    s       -0.0087   0.0087
 2.0  2   c-    s-      -0.1223  -0.3777
 2.0  2   c-    si      -0.2775   0.2775
 2.0  1   c=    c=       0.0000   0.0000
 2.0  1   c=    c=1      0.0000   0.0000
 2.0  1   c=    c=2      0.0000   0.0000
 2.0  2   c=    c_0      0.0000   0.0000
 2.0  2   c=    c_1      0.0000   0.0000
 2.0  3   c=    cl       0.1020  -0.1020
 2.0  2   c=    cp       0.0000   0.0000
 2.0  2   c=    ct       0.0852  -0.0852
 2.0  3   c=    f        0.1300  -0.1300
 1.0  1   c=    h       -0.1268   0.1268
 2.0  2   c=    i        0.0642  -0.0642
 1.0  1   c=    n        0.0000   0.0000
 2.0  2   c=    n+       0.2989  -0.0489
 2.0  3   c=    n=       0.3000  -0.3000
 2.0  3   c=    n=1      0.3000  -0.3000
 2.0  3   c=    n=2      0.3000  -0.3000
 3.1 12   c=    n_2      0.1000  -0.1000
 1.0  1   c=    na       0.0000   0.0000
 1.0  1   c=    nh       0.0000   0.0000
 2.0  2   c=    nn       0.0000   0.0000
 1.0  1   c=    np       0.0000   0.0000
 1.0  1   c=    o        0.0265  -0.0265
 2.0  2   c=    o_1      0.3583  -0.3583
 2.0  2   c=    op       0.3583  -0.3583
 2.0  2   c=    p       -0.0380   0.0380
 2.0  2   c=    s       -0.0120   0.0120
 2.0  2   c=    s'       0.0732  -0.0732
 2.0  2   c=    si      -0.2270   0.2270
 2.0  2   c=    sp       0.0732  -0.0732
 2.0  1   c=1   c=1      0.0000   0.0000
 2.0  1   c=1   c=2      0.0000   0.0000
 2.0  2   c=1   c_0      0.0000   0.0000
 2.0  2   c=1   c_1      0.0000   0.0000
 2.0  3   c=1   cl       0.1020  -0.1020
 2.0  2   c=1   cp       0.0000   0.0000
 2.0  2   c=1   ct       0.0852  -0.0852
 2.0  3   c=1   f        0.1300  -0.1300
 1.0  1   c=1   h       -0.1268   0.1268
 2.0  2   c=1   i        0.0642  -0.0642
 1.0  1   c=1   n        0.0000   0.0000
 2.0  2   c=1   n+       0.2989  -0.0489
 2.0  3   c=1   n=       0.3000  -0.3000
 2.0  3   c=1   n=1      0.3000  -0.3000
 2.0  3   c=1   n=2      0.3000  -0.3000
 1.0  1   c=1   na       0.0000   0.0000
 1.0  1   c=1   nh       0.0000   0.0000
 2.0  2   c=1   nn       0.0000   0.0000
 1.0  1   c=1   np       0.0000   0.0000
 1.0  1   c=1   o        0.0265  -0.0265
 2.0  2   c=1   o_1      0.3583  -0.3583
 2.0  2   c=1   op       0.3583  -0.3583
 2.0  2   c=1   p       -0.0380   0.0380
 2.0  2   c=1   s       -0.0120   0.0120
 2.0  2   c=1   s'       0.0732  -0.0732
 2.0  2   c=1   si      -0.2270   0.2270
 2.0  2   c=1   sp       0.0732  -0.0732
 2.0  1   c=2   c=2      0.0000   0.0000
 2.0  2   c=2   c_0      0.0000   0.0000
 2.0  2   c=2   c_1      0.0000   0.0000
 2.0  3   c=2   cl       0.1020  -0.1020
 2.0  2   c=2   cp       0.0000   0.0000
 2.0  2   c=2   ct       0.0852  -0.0852
 2.0  3   c=2   f        0.1300  -0.1300
 1.0  1   c=2   h       -0.1268   0.1268
 2.0  2   c=2   i        0.0642  -0.0642
 1.0  1   c=2   n        0.0000   0.0000
 2.0  2   c=2   n+       0.2989  -0.0489
 2.0  3   c=2   n=       0.3000  -0.3000
 2.0  3   c=2   n=1      0.3000  -0.3000
 2.0  3   c=2   n=2      0.3000  -0.3000
 3.1 12   c=2   n_2      0.1000  -0.1000
 1.0  1   c=2   na       0.0000   0.0000
 1.0  1   c=2   nh       0.0000   0.0000
 2.0  2   c=2   nn       0.0000   0.0000
 1.0  1   c=2   np       0.0000   0.0000
 1.0  1   c=2   o        0.0265  -0.0265
 2.1  8   c=2   o=       0.1200  -0.1200
 2.0  2   c=2   o_1      0.3583  -0.3583
 2.0  2   c=2   op       0.3583  -0.3583
 2.0  2   c=2   p       -0.0380   0.0380
 2.0  2   c=2   s       -0.0120   0.0120
 2.0  2   c=2   s'       0.0732  -0.0732
 2.0  2   c=2   si      -0.2270   0.2270
 2.0  2   c=2   sp       0.0732  -0.0732
 2.0  2   c_0   c_0      0.0000   0.0000
 2.0  2   c_0   c_1      0.0000   0.0000
 2.0  3   c_0   cl       0.1020  -0.1020
 2.0  2   c_0   cp       0.0000   0.0000
 2.0  2   c_0   ct      -0.0927   0.0927
 2.0  3   c_0   f        0.1300  -0.1300
 1.0  1   c_0   h       -0.0456   0.0456
 2.0  2   c_0   i       -0.1291   0.1291
 1.0  1   c_0   n        0.0000   0.0000
 2.0  2   c_0   n+       0.1331   0.1169
 2.0  2   c_0   n=       0.0362  -0.0362
 2.0  2   c_0   n=1      0.0362  -0.0362
 2.0  2   c_0   n=2      0.0362  -0.0362
 2.0  2   c_0   nh      -0.1422   0.1422
 2.0  2   c_0   nn       0.0362  -0.0362
 2.0  2   c_0   np       0.0362  -0.0362
 2.0  2   c_0   nt       0.1641  -0.1641
 1.0  1   c_0   o        0.0030  -0.0030
 1.0  1   c_0   o_1      0.3964  -0.3964
 1.0  1   c_0   op       0.0283  -0.0283
 2.0  2   c_0   p       -0.2396   0.2396
 2.0  2   c_0   s       -0.0140   0.0140
 2.0  3   c_0   s'       0.0000   0.0000
 2.0  2   c_0   si      -0.4405   0.4405
 1.0  1   c_0   sp      -0.0130   0.0130
 2.0  2   c_1   c_1      0.0000   0.0000
 2.0  3   c_1   cl       0.1020  -0.1020
 2.1  6   c_1   cp       0.0180  -0.0180
 2.0  2   c_1   cp       0.0000   0.0000
 2.0  2   c_1   ct      -0.0927   0.0927
 2.0  3   c_1   f        0.1300  -0.1300
 1.0  1   c_1   h       -0.0456   0.0456
 2.0  2   c_1   i       -0.1291   0.1291
 1.0  1   c_1   n        0.0000   0.0000
 2.0  2   c_1   n+       0.1331   0.1169
 2.0  2   c_1   n=       0.0362  -0.0362
 2.0  2   c_1   n=1      0.0362  -0.0362
 2.0  2   c_1   n=2      0.0362  -0.0362
 2.1  7   c_1   n_2      0.1110  -0.1110
 2.0  2   c_1   nh      -0.1422   0.1422
 2.0  2   c_1   nn       0.0362  -0.0362
 2.0  2   c_1   np       0.0362  -0.0362
 2.0  2   c_1   nt       0.1641  -0.1641
 1.0  1   c_1   o        0.0030  -0.0030
 2.1  6   c_1   o_1      0.5310  -0.5310
 2.1  6   c_1   o_2      0.1710  -0.1710
 1.0  1   c_1   op       0.0283  -0.0283
 2.0  2   c_1   p       -0.2396   0.2396
 2.0  2   c_1   s       -0.0140   0.0140
 2.0  3   c_1   s'       0.0000   0.0000
 2.0  2   c_1   si      -0.4405   0.4405
 1.0  1   c_1   sp      -0.0130   0.0130
 2.1  7   c_2   n_2      0.1110  -0.1110
 2.1  7   c_2   o_1      0.5850  -0.5850
 2.1  7   c_2   o_2      0.1890  -0.1890
 2.0  2   cl    cl       0.0000   0.0000
 2.0  3   cl    cp      -0.1020   0.1020
 2.0  2   cl    ct      -0.0319   0.0319
 2.0  2   cl    f        0.1589  -0.1589
 2.0  2   cl    h       -0.2404   0.2404
 2.0  2   cl    i       -0.0623   0.0623
 2.0  2   cl    n        0.0897  -0.0897
 2.0  2   cl    n+       0.1858   0.0642
 2.0  2   cl    n=       0.0897  -0.0897
 2.0  2   cl    n=1      0.0897  -0.0897
 2.0  2   cl    n=2      0.0897  -0.0897
 2.0  2   cl    na       0.0117  -0.0117
 2.0  2   cl    nh      -0.0854   0.0854
 2.0  2   cl    nn       0.0897  -0.0897
 2.0  2   cl    np       0.0897  -0.0897
 2.0  2   cl    o        0.0367  -0.0367
 2.0  2   cl    op       0.2585  -0.2585
 2.0  2   cl    p       -0.2544   0.2544
 3.1 12   cl    p=      -0.1200   0.1200
 2.0  2   cl    s       -0.0898   0.0898
 2.0  2   cl    s'      -0.0457   0.0457
 2.0  2   cl    si      -0.3598   0.3598
 2.0  2   cl    sp      -0.0457   0.0457
 1.0  1   cp    cp       0.0000   0.0000
 2.0  2   cp    ct       0.0852  -0.0852
 2.0  3   cp    f        0.1300  -0.1300
 1.0  1   cp    h       -0.1268   0.1268
 2.0  2   cp    i        0.0642  -0.0642
 1.0  1   cp    n        0.0000   0.0000
 2.0  2   cp    n+       0.2989  -0.0489
 2.0  2   cp    n=       0.1993  -0.1993
 2.0  2   cp    n=1      0.1993  -0.1993
 2.0  2   cp    n=2      0.1993  -0.1993
 2.1  7   cp    n_2      0.2370  -0.2370
 1.0  1   cp    na       0.0000   0.0000
 1.0  1   cp    nh      -0.0500   0.0500
 1.0  1   cp    nn       0.0827  -0.0827
 1.0  1   cp    np       0.2405  -0.2405
 1.0  1   cp    o        0.0265  -0.0265
 2.0  2   cp    o_1      0.3964  -0.3964
 2.1  6   cp    o_2      0.2790  -0.2790
 1.0  1   cp    op       0.0283  -0.0283
 2.0  4   cp    oz       0.1700  -0.1700
 1.0  2   cp    p       -0.0380   0.0380
 3.1 12   cp    p=      -0.0600   0.0600
 2.0  2   cp    s       -0.0120   0.0120
 2.0  2   cp    s'       0.0732  -0.0732
 2.2  9   cp    si      -0.1170   0.1170
 2.0  2   cp    si      -0.2270   0.2270
 1.0  4   cp    sio     -0.1500   0.1500
 1.0  1   cp    sp      -0.0130   0.0130
 1.0  1   cr    n=       0.4000  -0.4000
 1.0  1   cr    n=1      0.4000  -0.4000
 1.0  1   cr    n=2      0.4000  -0.4000
 2.0  2   cr    nr       0.0000  -0.0000
 1.0  1   ct    ct       0.0000   0.0000
 2.0  2   ct    f        0.1873  -0.1873
 2.0  2   ct    h       -0.2052   0.2052
 2.0  2   ct    i       -0.0281   0.0281
 2.0  2   ct    n        0.1204  -0.1204
 2.0  2   ct    n+       0.0992   0.1508
 2.0  2   ct    n=       0.1204  -0.1204
 2.0  2   ct    n=1      0.1204  -0.1204
 2.0  2   ct    n=2      0.1204  -0.1204
 2.0  2   ct    na      -0.0636   0.0636
 2.0  2   ct    nh      -0.0568   0.0568
 2.0  2   ct    nn       0.0920  -0.0920
 2.0  2   ct    np       0.1204  -0.1204
 2.0  2   ct    nt       0.1204  -0.1204
 2.0  2   ct    o        0.0675  -0.0675
 2.0  2   ct    p       -0.1335   0.1335
 2.0  2   ct    s       -0.0522   0.0522
 2.0  2   ct    si      -0.3266   0.3266
 2.0  4   cz    oo       0.5000  -0.5000
 2.0  4   cz    oz       0.1000  -0.1000
 2.0  2   f     f        0.0000   0.0000
 2.0  2   f     h       -0.3823   0.3823
 1.0  4   f     h*      -0.4089   0.4089
 2.0  2   f     i       -0.2234   0.2234
 2.0  2   f     n       -0.0731   0.0731
 2.0  2   f     n+       0.0062   0.2438
 2.0  2   f     n=      -0.0731   0.0731
 2.0  2   f     n=1     -0.0731   0.0731
 2.0  2   f     n=2     -0.0731   0.0731
 2.0  2   f     na      -0.1415   0.1415
 2.0  2   f     nh      -0.2220   0.2220
 2.0  2   f     nn      -0.0731   0.0731
 2.0  2   f     np      -0.0731   0.0731
 2.0  2   f     o       -0.1077   0.1077
 2.0  2   f     op       0.0888  -0.0888
 2.0  2   f     p       -0.3869   0.3869
 3.1 12   f     p=      -0.1800   0.1800
 2.0  2   f     s       -0.2380   0.2380
 2.0  2   f     s'      -0.2011   0.2011
 2.0  2   f     si      -0.4789   0.4789
 2.0  2   f     sp      -0.2011   0.2011
 2.0  2   h     h        0.0000   0.0000
 2.0  2   h     i        0.1923  -0.1923
 2.0  2   h     op       0.4943  -0.4943
 2.0  2   h     p       -0.0356   0.0356
 3.1 12   h     p=      -0.0500   0.0500
 2.0  2   h     s        0.1392  -0.1392
 2.0  2   h     s'       0.1932  -0.1932
 2.2  9   h     si      -0.1260   0.1260
 2.0  2   h     si      -0.1537   0.1537
 1.0  4   h     sio     -0.1300   0.1300
 2.0  2   h     sp       0.1932  -0.1932
 1.0  1   h*    n        0.4395  -0.4395
 2.0  2   h*    n=       0.3278  -0.3278
 2.0  2   h*    n=1      0.3278  -0.3278
 2.0  2   h*    n=2      0.3278  -0.3278
 1.0  1   h*    na       0.2487  -0.2487
 1.0  1   h*    nh       0.3925  -0.3925
 1.0  1   h*    nn       0.2487  -0.2487
 2.0  2   h*    np       0.3278  -0.3278
 1.0  1   h*    nr       0.4068  -0.4068
 2.0  2   h*    nt       0.3278  -0.3278
 1.0  1   h*    o        0.4241  -0.4241
 1.0  1   h*    o*       0.3991  -0.3991
 1.0  4   h*    osi      0.3400  -0.3400
 1.0  1   h+    n+       0.2800  -0.0300
 3.0 10   hb    ob       0.0839  -0.0839
 1.0  1   hi    nh       0.3925   0.1075
 2.1  7   hn2   n_2      0.3780  -0.3780
 2.1  6   ho2   o_2      0.4230  -0.4230
 2.0  4   ho2   oz       0.4500  -0.4500
 3.0 10   hoa   oah      0.0575  -0.0575
 3.0 10   hos   osh      0.0641  -0.0641
 2.2  9   hsi   si      -0.1260   0.1260
 2.0  2   i     i        0.0000   0.0000
 2.0  2   i     n        0.1554  -0.1554
 2.0  2   i     n+       0.2615  -0.0115
 2.0  2   i     n=       0.1554  -0.1554
 2.0  2   i     n=1      0.1554  -0.1554
 2.0  2   i     n=2      0.1554  -0.1554
 2.0  2   i     na       0.0714  -0.0714
 2.0  2   i     nh      -0.0356   0.0358
 2.0  2   i     nn       0.1554  -0.1554
 2.0  2   i     np       0.1554  -0.1554
 2.0  2   i     o        0.0924  -0.0924
 2.0  2   i     op       0.3297  -0.3297
 2.0  2   i     p       -0.2110   0.2110
 2.0  2   i     s       -0.0345   0.0345
 2.0  2   i     s'       0.0140  -0.0140
 2.0  2   i     si      -0.3263   0.3263
 2.0  2   i     sp       0.0140  -0.0140
 2.0  2   n     n        0.0000   0.0000
 2.0  2   n     n+       0.0883   0.1617
 2.0  2   n     n=       0.0000   0.0000
 2.0  2   n     n=1      0.0000   0.0000
 2.0  2   n     n=2      0.0000   0.0000
 2.0  2   n     na      -0.0742   0.0742
 2.0  2   n     nh      -0.1637   0.1637
 2.0  2   n     nn       0.0000   0.0000
 2.0  2   n     np       0.0000   0.0000
 2.0  2   n     o       -0.0427   0.0427
 2.0  2   n     o_1      0.1684  -0.1684
 2.0  2   n     op       0.1684  -0.1684
 2.0  2   n     p       -0.3359   0.3359
 3.1 12   n     p=      -0.1200   0.1200
 2.0  2   n     s       -0.1753   0.1753
 2.0  2   n     s'      -0.1346   0.1346
 2.0  2   n     si      -0.4368   0.4368
 2.0  2   n     sp      -0.1346   0.1346
 2.0  2   n+    n+       0.0000   0.0000
 2.0  2   n+    n=       0.1617   0.0883
 2.0  2   n+    n=1      0.1617   0.0883
 2.0  2   n+    n=2      0.1617   0.0883
 2.0  2   n+    na       0.0850   0.1650
 2.0  2   n+    nh      -0.0044   0.2544
 2.0  2   n+    nn       0.1617   0.0883
 2.0  2   n+    np       0.1617   0.0883
 2.0  2   n+    o        0.1250   0.1250
 2.0  2   n+    o_1      0.3418  -0.0918
 2.0  2   n+    op       0.3418  -0.0918
 2.0  2   n+    p       -0.1994   0.4494
 2.0  2   n+    s       -0.0255   0.2755
 2.0  2   n+    s'       0.0159   0.2341
 2.0  2   n+    si      -0.3083   0.5583
 2.0  2   n+    sp       0.0159   0.2341
 2.0  2   n=    n=       0.0000   0.0000
 2.0  2   n=    n=1      0.0000   0.0000
 2.0  2   n=    n=2      0.0000   0.0000
 2.0  2   n=    na      -0.0742   0.0742
 2.0  2   n=    nh      -0.1637   0.1637
 2.0  2   n=    nn       0.0000   0.0000
 2.0  2   n=    np       0.0000   0.0000
 2.0  2   n=    o       -0.0427   0.0427
 2.0  2   n=    o_1      0.1684  -0.1684
 2.0  2   n=    op       0.1684  -0.1684
 2.0  2   n=    p       -0.3359   0.3359
 3.1 12   n=    p=      -0.3500   0.3500
 2.0  2   n=    s       -0.1753   0.1753
 2.0  2   n=    s'      -0.1346   0.1346
 2.0  2   n=    si      -0.4368   0.4368
 2.0  2   n=    sp      -0.1346   0.1346
 2.0  2   n=1   n=1      0.0000   0.0000
 2.0  2   n=1   n=2      0.0000   0.0000
 2.0  2   n=1   na      -0.0742   0.0742
 2.0  2   n=1   nh      -0.1637   0.1637
 2.0  2   n=1   nn       0.0000   0.0000
 2.0  2   n=1   np       0.0000   0.0000
 2.0  2   n=1   o       -0.0427   0.0427
 2.0  2   n=1   o_1      0.1684  -0.1684
 2.0  2   n=1   op       0.1684  -0.1684
 2.0  2   n=1   p       -0.3359   0.3359
 2.0  2   n=1   s       -0.1753   0.1753
 2.0  2   n=1   s'      -0.1346   0.1346
 2.0  2   n=1   si      -0.4368   0.4368
 2.0  2   n=1   sp      -0.1346   0.1346
 2.0  2   n=2   n=2      0.0000   0.0000
 2.0  2   n=2   na      -0.0742   0.0742
 2.0  2   n=2   nh      -0.1637   0.1637
 2.0  2   n=2   nn       0.0000   0.0000
 2.0  2   n=2   np       0.0000   0.0000
 2.0  2   n=2   o       -0.0427   0.0427
 2.0  2   n=2   o=       0.1684  -0.1684
 2.0  2   n=2   o_1      0.1684  -0.1684
 2.0  2   n=2   op       0.1684  -0.1684
 2.0  2   n=2   p       -0.3359   0.3359
 2.0  2   n=2   s       -0.1753   0.1753
 2.0  2   n=2   s'      -0.1346   0.1346
 2.0  2   n=2   si      -0.4368   0.4368
 2.0  2   n=2   sp      -0.1346   0.1346
 2.0  2   na    na       0.0000   0.0000
 2.0  2   na    nh      -0.0919   0.0919
 2.0  2   na    nn       0.0371  -0.0371
 2.0  2   na    np       0.0742  -0.0742
 2.0  2   na    o        0.0254  -0.0254
 2.0  2   na    o_1      0.2369  -0.2369
 2.0  2   na    op       0.2369  -0.2369
 2.0  2   na    p       -0.2518   0.2518
 2.0  2   na    s       -0.0966   0.0966
 2.0  2   na    s'      -0.0551   0.0551
 2.0  2   na    si      -0.3501   0.3501
 2.0  2   na    sp      -0.0551   0.0551
 2.0  2   nh    nh       0.0000   0.0000
 2.0  2   nh    nn       0.1637  -0.1637
 1.0  1   nh    np      -0.2823   0.2823
 2.0  2   nh    o       -0.1090  -0.1090
 2.0  2   nh    o_1      0.3148  -0.3148
 2.0  2   nh    op       0.3148  -0.3148
 2.0  2   nh    p       -0.1375   0.1375
 2.0  2   nh    s        0.0046  -0.0046
 2.0  2   nh    s'       0.0454  -0.0454
 2.0  2   nh    si      -0.2278   0.2278
 2.0  2   nh    sp       0.0454  -0.0454
 2.0  2   nn    nn       0.0000   0.0000
 2.0  2   nn    np       0.0000   0.0000
 2.0  2   nn    o       -0.0427   0.0427
 2.0  2   nn    o_1      0.1684  -0.1684
 2.0  2   nn    op       0.1684  -0.1684
 2.0  2   nn    p       -0.3359   0.3359
 2.0  2   nn    s       -0.1753   0.1753
 2.0  2   nn    s'      -0.1346   0.1346
 2.0  2   nn    si      -0.4368   0.4368
 2.0  2   nn    sp      -0.1346   0.1346
 1.0  1   np    np       0.0000   0.0000
 2.0  2   np    o       -0.0427   0.0427
 2.0  2   np    o_1      0.1684  -0.1684
 2.0  2   np    op       0.1684  -0.1684
 2.0  2   np    p       -0.3359   0.3359
 2.0  2   np    s       -0.1753   0.1753
 2.0  2   np    s'      -0.1346   0.1346
 2.0  2   np    si      -0.4368   0.4368
 2.0  2   np    sp      -0.1346   0.1346
 2.1  8   nt    nt       0.0000   0.0000
 2.1  8   nz    nz       0.0000   0.0000
 2.0  2   o     o        0.0000   0.0000
 2.0  2   o     op       0.1962  -0.1962
 2.0  2   o     p       -0.2548   0.2548
 3.1 12   o     p=      -0.1400   0.1400
 2.0  2   o     s       -0.1143   0.1143
 2.0  2   o     s'      -0.0766   0.0766
 2.0  2   o     si      -0.3425   0.3425
 2.0  2   o     sp      -0.0766   0.0766
 2.0  3   o-    p       -0.8500   0.3500
 2.1  8   o-    s'      -0.1143   0.1143
 2.1  8   o=    o=       0.0000   0.0000
 2.1  8   o=    s'      -0.1143   0.1143
 2.0  2   o_1   o_1      0.0000   0.0000
 2.0  2   o_1   op       0.0000   0.0000
 2.0  2   o_1   p       -0.4933   0.4933
 2.0  2   o_1   s       -0.3386   0.3386
 2.0  2   o_1   s'      -0.3024   0.3024
 2.0  2   o_1   si      -0.5883   0.5883
 2.0  2   o_1   sp      -0.3024   0.3024
 3.0 10   oas   sz      -0.1265   0.1265
 3.0 10   ob    sz      -0.1392   0.1392
 2.0  2   op    op       0.0000   0.0000
 2.0  2   op    p       -0.4933   0.4933
 2.0  2   op    s       -0.3386   0.3386
 2.0  2   op    s'      -0.3024   0.3024
 2.0  2   op    si      -0.5883   0.5883
 2.0  2   op    sp      -0.3024   0.3024
 3.0 10   osh   sz      -0.1303   0.1303
 1.0  4   osi   sio     -0.2200   0.2200
 3.0 10   oss   sz      -0.1309   0.1309
 2.0  2   p     p        0.0000   0.0000
 2.0  2   p     s        0.1600  -0.1600
 2.0  2   p     s'       0.2106  -0.2106
 2.0  2   p     s-       0.1824  -0.6824
 2.0  2   p     si      -0.1069   0.1069
 2.0  2   p     sp       0.2106  -0.2106
 2.0  2   s     s        0.0000   0.0000
 2.0  2   s     s'       0.0455  -0.0455
 2.0  2   s     si      -0.2634   0.2634
 2.0  2   s     sp       0.0455  -0.0455