*HEADER    DNA                                     24-OCT-01   1K8N              
*TITLE     NMR STRUCTURE OF THE XBY2 DNA DUPLEX, AN ANALOG OF CK14               
*TITLE    2 CONTAINING PHOSPHORODITHIOATE GROUPS AT C22 AND C24                  
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: FIRST STRAND OF CK14 DNA DUPLEX;                           
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 ENGINEERED: YES;                                                     
*COMPND   5 OTHER_DETAILS: CK14 IS A SUBUNIT OF THE NF-KB BINDING SITE           
*COMPND   6 CK1;                                                                 
*COMPND   7 MOL_ID: 2;                                                           
*COMPND   8 MOLECULE: SECOND STRAND OF CK14 DNA DUPLEX;                          
*COMPND   9 CHAIN: B;                                                            
*COMPND  10 FRAGMENT: DITHIOATED AT C22 AND C24;                                 
*COMPND  11 ENGINEERED: YES;                                                     
*COMPND  12 MUTATION: YES;                                                       
*COMPND  13 OTHER_DETAILS: CK14 IS A SUBUNIT OF THE NF-KB BINDING SITE           
*COMPND  14 CK1                                                                  
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 SYNTHETIC: YES;                                                      
*SOURCE   3 OTHER_DETAILS: SYNTHESIZED WITH NORMAL PHOSPHOROAMIDITE              
*SOURCE   4 CHEMISTRY;                                                           
*SOURCE   5 MOL_ID: 2;                                                           
*SOURCE   6 SYNTHETIC: YES;                                                      
*SOURCE   7 OTHER_DETAILS: SYNTHESIZED WITH BOTH NORMAL                          
*SOURCE   8 PHOSPHOROAMIDITE CHEMISTRY AND THIOPHOSPHORAMIDITE                   
*SOURCE   9 CHEMISTRY                                                            
*KEYWDS    PHOSPHORODITHIOATE, CK14, CK1, NF-KB, XBY6, XBY2,                     
*KEYWDS   2 THIOPHOSPHATE                                                        
*EXPDTA    NMR, MINIMIZED AVERAGE STRUCTURE                                      
*AUTHOR    D.E.VOLK, X.YANG, S.M.FENNEWALD, D.J.KING, S.E.BASSETT,               
*AUTHOR   2 S.VENKITACHALAM, N.HERZOG, B.A.LUXON, D.G.GORENSTEIN                 
*REVDAT   1   15-APR-03 1K8N    0                                                



 SANDER RESTRAINT INPUT FILE FROM MORASS
     ******** Section Three ******** 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.714 ,
 r2     =  3.054   , r3     =  3.732  , r4    =  4.072 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.656 ,
 r2     =  2.988   , r3     =  3.652  , r4    =  3.984 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.858 ,
 r2     =  3.215   , r3     =  3.929  , r4    =  4.286 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.746 ,
 r2     =  3.090   , r3     =  3.776  , r4    =  4.120 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.800 ,
 r2     =  3.150   , r3     =  3.850  , r4    =  4.200 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.792 ,
 r2     =  3.141   , r3     =  3.839  , r4    =  4.188 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.978 ,
 r2     =  3.350   , r3     =  4.094  , r4    =  4.466 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.475 ,
 r2     =  2.785   , r3     =  3.403  , r4    =  3.713 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.690 ,
 r2     =  3.027   , r3     =  3.699  , r4    =  4.036 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.676 ,
 r2     =  3.010   , r3     =  3.680  , r4    =  4.014 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.763 ,
 r2     =  3.109   , r3     =  3.799  , r4    =  4.145 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   28     , iat(2) =   28    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.854 ,
 r2     =  3.211   , r3     =  3.925  , r4    =  4.282 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.975 ,
 r2     =  3.347   , r3     =  4.091  , r4    =  4.463 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   27     , iat(2) =   27    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.356 ,
 r2     =  2.650   , r3     =  3.240  , r4    =  3.534 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   27     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.060 ,
 r2     =  3.443   , r3     =  4.207  , r4    =  4.590 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.877 ,
 r2     =  3.236   , r3     =  3.956  , r4    =  4.315 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   23    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.848 ,
 r2     =  3.204   , r3     =  3.916  , r4    =  4.272 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.621 ,
 r2     =  4.073   , r3     =  4.979  , r4    =  5.431 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.794 ,
 r2     =  3.144   , r3     =  3.842  , r4    =  4.192 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   25     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.744 ,
 r2     =  3.087   , r3     =  3.773  , r4    =  4.116 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.852 ,
 r2     =  3.209   , r3     =  3.921  , r4    =  4.278 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.973 ,
 r2     =  2.219   , r3     =  2.713  , r4    =  2.959 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.585 ,
 r2     =  2.908   , r3     =  3.554  , r4    =  3.877 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   25     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.592 ,
 r2     =  2.916   , r3     =  3.564  , r4    =  3.888 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   23    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.362 ,
 r2     =  2.658   , r3     =  3.248  , r4    =  3.544 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.939 ,
 r2     =  3.307   , r3     =  4.041  , r4    =  4.409 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.943 ,
 r2     =  2.186   , r3     =  2.672  , r4    =  2.915 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.503 ,
 r2     =  2.816   , r3     =  3.442  , r4    =  3.755 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.856 ,
 r2     =  3.213   , r3     =  3.927  , r4    =  4.284 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.802 ,
 r2     =  3.153   , r3     =  3.853  , r4    =  4.204 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.951 ,
 r2     =  2.195   , r3     =  2.683  , r4    =  2.927 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.698 ,
 r2     =  5.285   , r3     =  6.459  , r4    =  7.046 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.982 ,
 r2     =  2.229   , r3     =  2.725  , r4    =  2.972 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.810 ,
 r2     =  3.161   , r3     =  3.863  , r4    =  4.214 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.264 ,
 r2     =  2.547   , r3     =  3.113  , r4    =  3.396 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.665 ,
 r2     =  2.998   , r3     =  3.664  , r4    =  3.997 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.675 ,
 r2     =  3.010   , r3     =  3.678  , r4    =  4.013 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   25     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.976 ,
 r2     =  2.223   , r3     =  2.717  , r4    =  2.964 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.985 ,
 r2     =  2.233   , r3     =  2.729  , r4    =  2.977 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.036 ,
 r2     =  2.291   , r3     =  2.799  , r4    =  3.054 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.825 ,
 r2     =  3.178   , r3     =  3.884  , r4    =  4.237 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.806 ,
 r2     =  3.157   , r3     =  3.859  , r4    =  4.210 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.650 ,
 r2     =  2.982   , r3     =  3.644  , r4    =  3.976 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.886 ,
 r2     =  3.246   , r3     =  3.968  , r4    =  4.328 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.960 ,
 r2     =  3.330   , r3     =  4.070  , r4    =  4.440 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.562 ,
 r2     =  2.883   , r3     =  3.523  , r4    =  3.844 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.586 ,
 r2     =  2.909   , r3     =  3.555  , r4    =  3.878 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.686 ,
 r2     =  3.021   , r3     =  3.693  , r4    =  4.028 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   23    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.191 ,
 r2     =  4.715   , r3     =  5.763  , r4    =  6.287 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   23    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.895 ,
 r2     =  3.257   , r3     =  3.981  , r4    =  4.343 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.553 ,
 r2     =  2.872   , r3     =  3.510  , r4    =  3.829 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.778 ,
 r2     =  4.250   , r3     =  5.194  , r4    =  5.666 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.714 ,
 r2     =  3.054   , r3     =  3.732  , r4    =  4.072 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.962 ,
 r2     =  3.333   , r3     =  4.073  , r4    =  4.444 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.004 ,
 r2     =  3.380   , r3     =  4.131  , r4    =  4.506 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.635 ,
 r2     =  2.965   , r3     =  3.623  , r4    =  3.953 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.957 ,
 r2     =  2.201   , r3     =  2.691  , r4    =  2.935 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.622 ,
 r2     =  2.949   , r3     =  3.605  , r4    =  3.932 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.314 ,
 r2     =  3.728   , r3     =  4.556  , r4    =  4.970 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.546 ,
 r2     =  2.865   , r3     =  3.501  , r4    =  3.820 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.874 ,
 r2     =  3.233   , r3     =  3.951  , r4    =  4.310 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.879 ,
 r2     =  3.239   , r3     =  3.959  , r4    =  4.319 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.910 ,
 r2     =  3.274   , r3     =  4.002  , r4    =  4.366 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.614 ,
 r2     =  2.940   , r3     =  3.594  , r4    =  3.920 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.987 ,
 r2     =  3.361   , r3     =  4.107  , r4    =  4.481 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.582 ,
 r2     =  2.904   , r3     =  3.550  , r4    =  3.872 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.851 ,
 r2     =  3.208   , r3     =  3.920  , r4    =  4.277 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.112 ,
 r2     =  2.376   , r3     =  2.904  , r4    =  3.168 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.989 ,
 r2     =  3.362   , r3     =  4.110  , r4    =  4.483 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.339 ,
 r2     =  3.757   , r3     =  4.591  , r4    =  5.009 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.626 ,
 r2     =  4.079   , r3     =  4.985  , r4    =  5.438 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.928 ,
 r2     =  4.419   , r3     =  5.401  , r4    =  5.892 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.392 ,
 r2     =  3.816   , r3     =  4.664  , r4    =  5.088 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.450 ,
 r2     =  3.881   , r3     =  4.743  , r4    =  5.174 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.253 ,
 r2     =  3.659   , r3     =  4.473  , r4    =  4.879 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   27     , iat(2) =   27    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.749 ,
 r2     =  3.092   , r3     =  3.780  , r4    =  4.123 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.728 ,
 r2     =  3.069   , r3     =  3.751  , r4    =  4.092 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.441 ,
 r2     =  3.871   , r3     =  4.731  , r4    =  5.161 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.902 ,
 r2     =  3.265   , r3     =  3.991  , r4    =  4.354 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.952 ,
 r2     =  3.321   , r3     =  4.059  , r4    =  4.428 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.684 ,
 r2     =  4.144   , r3     =  5.066  , r4    =  5.526 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.471 ,
 r2     =  3.905   , r3     =  4.773  , r4    =  5.207 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.782 ,
 r2     =  3.130   , r3     =  3.826  , r4    =  4.174 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.359 ,
 r2     =  3.779   , r3     =  4.619  , r4    =  5.039 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.760 ,
 r2     =  3.105   , r3     =  3.795  , r4    =  4.140 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.551 ,
 r2     =  3.995   , r3     =  4.883  , r4    =  5.327 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.034 ,
 r2     =  3.413   , r3     =  4.171  , r4    =  4.550 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.838 ,
 r2     =  4.318   , r3     =  5.277  , r4    =  5.757 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.867 ,
 r2     =  3.226   , r3     =  3.942  , r4    =  4.301 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.579 ,
 r2     =  2.902   , r3     =  3.546  , r4    =  3.869 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.242 ,
 r2     =  3.647   , r3     =  4.458  , r4    =  4.863 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   25     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.835 ,
 r2     =  3.190   , r3     =  3.898  , r4    =  4.253 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.986 ,
 r2     =  4.484   , r3     =  5.480  , r4    =  5.978 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.638 ,
 r2     =  2.968   , r3     =  3.628  , r4    =  3.958 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.650 ,
 r2     =  5.232   , r3     =  6.394  , r4    =  6.976 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.223 ,
 r2     =  3.626   , r3     =  4.432  , r4    =  4.835 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.658 ,
 r2     =  2.991   , r3     =  3.655  , r4    =  3.988 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.730 ,
 r2     =  3.072   , r3     =  3.754  , r4    =  4.096 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.043 ,
 r2     =  3.424   , r3     =  4.184  , r4    =  4.565 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.878 ,
 r2     =  3.238   , r3     =  3.958  , r4    =  4.318 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.654 ,
 r2     =  2.985   , r3     =  3.649  , r4    =  3.980 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.559 ,
 r2     =  4.004   , r3     =  4.894  , r4    =  5.339 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.362 ,
 r2     =  3.782   , r3     =  4.622  , r4    =  5.042 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.481 ,
 r2     =  2.791   , r3     =  3.411  , r4    =  3.721 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   27     , iat(2) =   27    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.198 ,
 r2     =  3.597   , r3     =  4.397  , r4    =  4.796 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   28     , iat(2) =   28    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.848 ,
 r2     =  3.204   , r3     =  3.916  , r4    =  4.272 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.326 ,
 r2     =  3.741   , r3     =  4.573  , r4    =  4.988 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.306 ,
 r2     =  3.720   , r3     =  4.546  , r4    =  4.960 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.817 ,
 r2     =  4.294   , r3     =  5.248  , r4    =  5.725 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.903 ,
 r2     =  3.266   , r3     =  3.992  , r4    =  4.355 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   23    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.478 ,
 r2     =  3.913   , r3     =  4.783  , r4    =  5.218 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.943 ,
 r2     =  3.311   , r3     =  4.047  , r4    =  4.415 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.471 ,
 r2     =  3.905   , r3     =  4.773  , r4    =  5.207 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.297 ,
 r2     =  3.709   , r3     =  4.533  , r4    =  4.945 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.182 ,
 r2     =  3.579   , r3     =  4.375  , r4    =  4.772 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.672 ,
 r2     =  3.006   , r3     =  3.674  , r4    =  4.008 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.162 ,
 r2     =  3.557   , r3     =  4.347  , r4    =  4.742 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.934 ,
 r2     =  3.301   , r3     =  4.035  , r4    =  4.402 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.065 ,
 r2     =  3.448   , r3     =  4.214  , r4    =  4.597 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.397 ,
 r2     =  3.821   , r3     =  4.671  , r4    =  5.095 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   23    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.710 ,
 r2     =  3.048   , r3     =  3.726  , r4    =  4.064 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.390 ,
 r2     =  3.814   , r3     =  4.662  , r4    =  5.086 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.477 ,
 r2     =  2.786   , r3     =  3.406  , r4    =  3.715 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.792 ,
 r2     =  2.016   , r3     =  2.464  , r4    =  2.688 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.364 ,
 r2     =  2.659   , r3     =  3.250  , r4    =  3.546 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.631 ,
 r2     =  2.960   , r3     =  3.618  , r4    =  3.947 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.278 ,
 r2     =  2.563   , r3     =  3.133  , r4    =  3.418 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.858 ,
 r2     =  2.091   , r3     =  2.555  , r4    =  2.788 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.570 ,
 r2     =  2.891   , r3     =  3.533  , r4    =  3.854 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.036 ,
 r2     =  3.416   , r3     =  4.174  , r4    =  4.554 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.654 ,
 r2     =  1.861   , r3     =  2.275  , r4    =  2.482 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.346 ,
 r2     =  2.639   , r3     =  3.225  , r4    =  3.518 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.858 ,
 r2     =  2.091   , r3     =  2.555  , r4    =  2.788 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.244 ,
 r2     =  3.649   , r3     =  4.460  , r4    =  4.866 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.158 ,
 r2     =  2.427   , r3     =  2.967  , r4    =  3.236 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.861 ,
 r2     =  2.093   , r3     =  2.559  , r4    =  2.791 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.467 ,
 r2     =  2.776   , r3     =  3.392  , r4    =  3.701 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.199 ,
 r2     =  3.599   , r3     =  4.399  , r4    =  4.799 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.911 ,
 r2     =  2.150   , r3     =  2.628  , r4    =  2.867 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   27     , iat(2) =   27    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.988 ,
 r2     =  2.236   , r3     =  2.734  , r4    =  2.982 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   27     , iat(2) =   27    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.962 ,
 r2     =  2.208   , r3     =  2.698  , r4    =  2.944 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.049 ,
 r2     =  4.555   , r3     =  5.567  , r4    =  6.073 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   27     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.417 ,
 r2     =  2.719   , r3     =  3.323  , r4    =  3.625 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   27     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.841 ,
 r2     =  3.196   , r3     =  3.906  , r4    =  4.261 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   28     , iat(2) =   28    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.695 ,
 r2     =  3.032   , r3     =  3.706  , r4    =  4.043 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.206 ,
 r2     =  2.481   , r3     =  3.033  , r4    =  3.308 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.847 ,
 r2     =  2.078   , r3     =  2.540  , r4    =  2.771 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.181 ,
 r2     =  2.453   , r3     =  2.999  , r4    =  3.271 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.606 ,
 r2     =  4.057   , r3     =  4.959  , r4    =  5.410 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.940 ,
 r2     =  2.182   , r3     =  2.668  , r4    =  2.910 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.894 ,
 r2     =  3.256   , r3     =  3.980  , r4    =  4.341 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.048 ,
 r2     =  2.304   , r3     =  2.816  , r4    =  3.072 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.812 ,
 r2     =  2.039   , r3     =  2.492  , r4    =  2.718 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.769 ,
 r2     =  1.990   , r3     =  2.432  , r4    =  2.653 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.689 ,
 r2     =  1.900   , r3     =  2.322  , r4    =  2.533 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.924 ,
 r2     =  3.289   , r3     =  4.020  , r4    =  4.386 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.167 ,
 r2     =  2.438   , r3     =  2.980  , r4    =  3.251 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.506 ,
 r2     =  2.819   , r3     =  3.445  , r4    =  3.758 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.290 ,
 r2     =  2.576   , r3     =  3.148  , r4    =  3.434 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.286 ,
 r2     =  2.572   , r3     =  3.144  , r4    =  3.430 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.948 ,
 r2     =  2.191   , r3     =  2.678  , r4    =  2.922 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.194 ,
 r2     =  2.469   , r3     =  3.017  , r4    =  3.292 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.412 ,
 r2     =  2.714   , r3     =  3.317  , r4    =  3.618 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.974 ,
 r2     =  2.221   , r3     =  2.715  , r4    =  2.962 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.631 ,
 r2     =  1.835   , r3     =  2.243  , r4    =  2.447 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.882 ,
 r2     =  2.118   , r3     =  2.588  , r4    =  2.824 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.616 ,
 r2     =  2.943   , r3     =  3.597  , r4    =  3.924 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.724 ,
 r2     =  1.939   , r3     =  2.371  , r4    =  2.586 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   23    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.721 ,
 r2     =  1.936   , r3     =  2.366  , r4    =  2.581 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.810 ,
 r2     =  2.037   , r3     =  2.489  , r4    =  2.716 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.345 ,
 r2     =  2.639   , r3     =  3.225  , r4    =  3.518 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.854 ,
 r2     =  2.086   , r3     =  2.550  , r4    =  2.782 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.594 ,
 r2     =  2.918   , r3     =  3.566  , r4    =  3.890 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.063 ,
 r2     =  2.321   , r3     =  2.837  , r4    =  3.095 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.114 ,
 r2     =  2.378   , r3     =  2.906  , r4    =  3.170 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.572 ,
 r2     =  2.893   , r3     =  3.536  , r4    =  3.858 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.710 ,
 r2     =  1.924   , r3     =  2.352  , r4    =  2.566 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.714 ,
 r2     =  1.929   , r3     =  2.357  , r4    =  2.571 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.774 ,
 r2     =  1.995   , r3     =  2.439  , r4    =  2.660 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.166 ,
 r2     =  2.436   , r3     =  2.978  , r4    =  3.248 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.466 ,
 r2     =  2.775   , r3     =  3.391  , r4    =  3.700 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.752 ,
 r2     =  1.971   , r3     =  2.409  , r4    =  2.628 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.796 ,
 r2     =  2.020   , r3     =  2.469  , r4    =  2.694 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.042 ,
 r2     =  2.298   , r3     =  2.808  , r4    =  3.064 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.086 ,
 r2     =  2.347   , r3     =  2.869  , r4    =  3.130 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.918 ,
 r2     =  2.158   , r3     =  2.638  , r4    =  2.878 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.035 ,
 r2     =  2.290   , r3     =  2.798  , r4    =  3.053 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.071 ,
 r2     =  2.330   , r3     =  2.848  , r4    =  3.107 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.183 ,
 r2     =  2.456   , r3     =  3.002  , r4    =  3.275 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.539 ,
 r2     =  2.857   , r3     =  3.491  , r4    =  3.809 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.904 ,
 r2     =  2.142   , r3     =  2.618  , r4    =  2.856 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.311 ,
 r2     =  3.725   , r3     =  4.553  , r4    =  4.967 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.878 ,
 r2     =  3.237   , r3     =  3.957  , r4    =  4.316 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.522 ,
 r2     =  2.838   , r3     =  3.468  , r4    =  3.784 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.692 ,
 r2     =  4.153   , r3     =  5.076  , r4    =  5.538 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.841 ,
 r2     =  3.196   , r3     =  3.906  , r4    =  4.261 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.539 ,
 r2     =  2.857   , r3     =  3.491  , r4    =  3.809 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.935 ,
 r2     =  3.302   , r3     =  4.036  , r4    =  4.403 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   28     , iat(2) =   28    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.179 ,
 r2     =  3.577   , r3     =  4.371  , r4    =  4.769 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   28     , iat(2) =   28    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.327 ,
 r2     =  2.618   , r3     =  3.200  , r4    =  3.491 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.130 ,
 r2     =  3.522   , r3     =  4.304  , r4    =  4.696 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.844 ,
 r2     =  3.200   , r3     =  3.911  , r4    =  4.266 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.160 ,
 r2     =  2.430   , r3     =  2.970  , r4    =  3.240 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.314 ,
 r2     =  2.603   , r3     =  3.181  , r4    =  3.470 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.572 ,
 r2     =  2.893   , r3     =  3.536  , r4    =  3.858 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.426 ,
 r2     =  2.730   , r3     =  3.336  , r4    =  3.640 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.702 ,
 r2     =  4.164   , r3     =  5.090  , r4    =  5.552 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.017 ,
 r2     =  3.394   , r3     =  4.148  , r4    =  4.525 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.173 ,
 r2     =  2.444   , r3     =  2.988  , r4    =  3.259 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.279 ,
 r2     =  2.564   , r3     =  3.134  , r4    =  3.419 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.074 ,
 r2     =  2.334   , r3     =  2.852  , r4    =  3.112 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.500 ,
 r2     =  5.062   , r3     =  6.188  , r4    =  6.750 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.511 ,
 r2     =  3.950   , r3     =  4.828  , r4    =  5.267 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.998 ,
 r2     =  3.372   , r3     =  4.122  , r4    =  4.496 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.694 ,
 r2     =  3.030   , r3     =  3.704  , r4    =  4.040 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.024 ,
 r2     =  2.277   , r3     =  2.783  , r4    =  3.036 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.142 ,
 r2     =  2.409   , r3     =  2.945  , r4    =  3.212 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   23    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.402 ,
 r2     =  2.702   , r3     =  3.302  , r4    =  3.602 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   25     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.305 ,
 r2     =  2.593   , r3     =  3.169  , r4    =  3.457 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   23    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.248 ,
 r2     =  3.654   , r3     =  4.466  , r4    =  4.872 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.258 ,
 r2     =  3.665   , r3     =  4.479  , r4    =  4.886 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.329 ,
 r2     =  2.620   , r3     =  3.202  , r4    =  3.493 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.013 ,
 r2     =  3.389   , r3     =  4.143  , r4    =  4.519 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.266 ,
 r2     =  2.549   , r3     =  3.115  , r4    =  3.398 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   27     , iat(2) =   27    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.519 ,
 r2     =  2.834   , r3     =  3.464  , r4    =  3.779 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   27     , iat(2) =   27    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.058 ,
 r2     =  3.441   , r3     =  4.205  , r4    =  4.588 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.369 ,
 r2     =  2.665   , r3     =  3.257  , r4    =  3.553 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.422 ,
 r2     =  2.725   , r3     =  3.331  , r4    =  3.634 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.318 ,
 r2     =  2.608   , r3     =  3.188  , r4    =  3.478 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.390 ,
 r2     =  2.689   , r3     =  3.287  , r4    =  3.586 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.526 ,
 r2     =  2.842   , r3     =  3.474  , r4    =  3.790 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.343 ,
 r2     =  2.636   , r3     =  3.222  , r4    =  3.515 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.763 ,
 r2     =  3.109   , r3     =  3.799  , r4    =  4.145 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.678 ,
 r2     =  3.012   , r3     =  3.682  , r4    =  4.016 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.923 ,
 r2     =  3.289   , r3     =  4.019  , r4    =  4.385 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.199 ,
 r2     =  2.474   , r3     =  3.024  , r4    =  3.299 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.398 ,
 r2     =  2.698   , r3     =  3.298  , r4    =  3.598 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.062 ,
 r2     =  3.445   , r3     =  4.210  , r4    =  4.593 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.898 ,
 r2     =  2.135   , r3     =  2.609  , r4    =  2.846 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.406 ,
 r2     =  2.707   , r3     =  3.309  , r4    =  3.610 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.975 ,
 r2     =  2.222   , r3     =  2.716  , r4    =  2.963 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.280 ,
 r2     =  2.565   , r3     =  3.135  , r4    =  3.420 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.978 ,
 r2     =  2.225   , r3     =  2.719  , r4    =  2.966 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.869 ,
 r2     =  2.102   , r3     =  2.570  , r4    =  2.803 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.512 ,
 r2     =  2.826   , r3     =  3.454  , r4    =  3.768 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.920 ,
 r2     =  2.160   , r3     =  2.640  , r4    =  2.880 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.446 ,
 r2     =  2.752   , r3     =  3.364  , r4    =  3.670 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.484 ,
 r2     =  2.795   , r3     =  3.415  , r4    =  3.726 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.794 ,
 r2     =  2.019   , r3     =  2.467  , r4    =  2.692 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.084 ,
 r2     =  3.470   , r3     =  4.240  , r4    =  4.626 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.939 ,
 r2     =  2.182   , r3     =  2.666  , r4    =  2.909 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.828 ,
 r2     =  2.056   , r3     =  2.514  , r4    =  2.742 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.856 ,
 r2     =  2.088   , r3     =  2.552  , r4    =  2.784 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.954 ,
 r2     =  2.199   , r3     =  2.687  , r4    =  2.932 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.374 ,
 r2     =  2.670   , r3     =  3.264  , r4    =  3.560 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.452 ,
 r2     =  2.758   , r3     =  3.371  , r4    =  3.678 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.599 ,
 r2     =  2.924   , r3     =  3.574  , r4    =  3.899 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.702 ,
 r2     =  1.915   , r3     =  2.341  , r4    =  2.554 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   23    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.012 ,
 r2     =  3.389   , r3     =  4.141  , r4    =  4.518 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   25     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.815 ,
 r2     =  2.042   , r3     =  2.496  , r4    =  2.723 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.777 ,
 r2     =  1.999   , r3     =  2.443  , r4    =  2.665 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   23    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.802 ,
 r2     =  2.028   , r3     =  2.478  , r4    =  2.704 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   25     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.422 ,
 r2     =  2.725   , r3     =  3.331  , r4    =  3.634 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.606 ,
 r2     =  2.931   , r3     =  3.583  , r4    =  3.908 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.873 ,
 r2     =  2.107   , r3     =  2.575  , r4    =  2.809 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.110 ,
 r2     =  2.374   , r3     =  2.902  , r4    =  3.166 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.906 ,
 r2     =  2.145   , r3     =  2.621  , r4    =  2.860 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.565 ,
 r2     =  2.886   , r3     =  3.527  , r4    =  3.848 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.726 ,
 r2     =  3.066   , r3     =  3.748  , r4    =  4.088 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.320 ,
 r2     =  4.860   , r3     =  5.940  , r4    =  6.480 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.568 ,
 r2     =  2.889   , r3     =  3.531  , r4    =  3.852 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   27     , iat(2) =   27    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.922 ,
 r2     =  2.162   , r3     =  2.642  , r4    =  2.882 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   27     , iat(2) =   27    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.380 ,
 r2     =  2.678   , r3     =  3.272  , r4    =  3.570 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.415 ,
 r2     =  2.717   , r3     =  3.321  , r4    =  3.623 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.877 ,
 r2     =  2.111   , r3     =  2.581  , r4    =  2.815 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.406 ,
 r2     =  4.957   , r3     =  6.058  , r4    =  6.609 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.768 ,
 r2     =  1.989   , r3     =  2.431  , r4    =  2.652 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.429 ,
 r2     =  2.733   , r3     =  3.341  , r4    =  3.644 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.710 ,
 r2     =  1.924   , r3     =  2.352  , r4    =  2.566 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.054 ,
 r2     =  4.560   , r3     =  5.574  , r4    =  6.080 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.574 ,
 r2     =  2.895   , r3     =  3.539  , r4    =  3.860 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.786 ,
 r2     =  2.010   , r3     =  2.456  , r4    =  2.680 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.146 ,
 r2     =  2.414   , r3     =  2.950  , r4    =  3.218 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.445 ,
 r2     =  2.751   , r3     =  3.362  , r4    =  3.667 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.930 ,
 r2     =  2.171   , r3     =  2.653  , r4    =  2.894 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.017 ,
 r2     =  2.269   , r3     =  2.773  , r4    =  3.025 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.937 ,
 r2     =  2.179   , r3     =  2.663  , r4    =  2.905 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.055 ,
 r2     =  3.437   , r3     =  4.201  , r4    =  4.583 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   25     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.891 ,
 r2     =  4.378   , r3     =  5.350  , r4    =  5.837 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.074 ,
 r2     =  2.333   , r3     =  2.851  , r4    =  3.110 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.462 ,
 r2     =  2.769   , r3     =  3.385  , r4    =  3.692 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.476 ,
 r2     =  2.786   , r3     =  3.405  , r4    =  3.714 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.842 ,
 r2     =  2.073   , r3     =  2.533  , r4    =  2.764 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.004 ,
 r2     =  2.255   , r3     =  2.756  , r4    =  3.006 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.271 ,
 r2     =  2.555   , r3     =  3.123  , r4    =  3.407 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.027 ,
 r2     =  2.281   , r3     =  2.787  , r4    =  3.041 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.125 ,
 r2     =  2.390   , r3     =  2.922  , r4    =  3.187 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.950 ,
 r2     =  2.194   , r3     =  2.682  , r4    =  2.926 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.916 ,
 r2     =  2.155   , r3     =  2.635  , r4    =  2.874 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.800 ,
 r2     =  2.025   , r3     =  2.475  , r4    =  2.700 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    4    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.026 ,
 r2     =  2.279   , r3     =  2.785  , r4    =  3.038 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.238 ,
 r2     =  2.517   , r3     =  3.077  , r4    =  3.356 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   28     , iat(2) =   28    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.561 ,
 r2     =  2.881   , r3     =  3.521  , r4    =  3.841 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   28     , iat(2) =   28    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.936 ,
 r2     =  2.178   , r3     =  2.662  , r4    =  2.904 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.465 ,
 r2     =  2.773   , r3     =  3.389  , r4    =  3.697 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   17     , iat(2) =   17    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.936 ,
 r2     =  2.178   , r3     =  2.662  , r4    =  2.904 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   18     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.916 ,
 r2     =  2.155   , r3     =  2.635  , r4    =  2.874 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   27     , iat(2) =   27    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.913 ,
 r2     =  2.152   , r3     =  2.630  , r4    =  2.869 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.408 ,
 r2     =  2.709   , r3     =  3.311  , r4    =  3.612 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.926 ,
 r2     =  2.167   , r3     =  2.649  , r4    =  2.890 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   15     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.058 ,
 r2     =  2.315   , r3     =  2.829  , r4    =  3.086 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.282 ,
 r2     =  2.567   , r3     =  3.137  , r4    =  3.422 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.905 ,
 r2     =  2.143   , r3     =  2.619  , r4    =  2.857 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.972 ,
 r2     =  2.218   , r3     =  2.711  , r4    =  2.958 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.882 ,
 r2     =  2.118   , r3     =  2.588  , r4    =  2.824 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.786 ,
 r2     =  2.010   , r3     =  2.456  , r4    =  2.680 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.188 ,
 r2     =  2.461   , r3     =  3.008  , r4    =  3.282 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.995 ,
 r2     =  2.245   , r3     =  2.743  , r4    =  2.993 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.066 ,
 r2     =  2.325   , r3     =  2.841  , r4    =  3.100 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.278 ,
 r2     =  2.563   , r3     =  3.133  , r4    =  3.418 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.090 ,
 r2     =  2.352   , r3     =  2.874  , r4    =  3.136 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.798 ,
 r2     =  2.023   , r3     =  2.473  , r4    =  2.698 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.705 ,
 r2     =  4.168   , r3     =  5.094  , r4    =  5.557 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.559 ,
 r2     =  2.879   , r3     =  3.519  , r4    =  3.839 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    3     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.097 ,
 r2     =  4.609   , r3     =  5.633  , r4    =  6.145 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   18    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.631 ,
 r2     =  4.085   , r3     =  4.993  , r4    =  5.447 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.869 ,
 r2     =  4.352   , r3     =  5.319  , r4    =  5.803 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    6     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.935 ,
 r2     =  4.427   , r3     =  5.411  , r4    =  5.903 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.270 ,
 r2     =  3.678   , r3     =  4.496  , r4    =  4.904 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.230 ,
 r2     =  3.634   , r3     =  4.442  , r4    =  4.846 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.930 ,
 r2     =  4.421   , r3     =  5.403  , r4    =  5.894 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.953 ,
 r2     =  3.322   , r3     =  4.060  , r4    =  4.429 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.266 ,
 r2     =  2.550   , r3     =  3.116  , r4    =  3.400 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.240 ,
 r2     =  2.520   , r3     =  3.080  , r4    =  3.360 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.447 ,
 r2     =  2.753   , r3     =  3.365  , r4    =  3.671 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.342 ,
 r2     =  2.634   , r3     =  3.220  , r4    =  3.512 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.295 ,
 r2     =  2.582   , r3     =  3.156  , r4    =  3.443 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.272 ,
 r2     =  2.556   , r3     =  3.124  , r4    =  3.408 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.233 ,
 r2     =  2.512   , r3     =  3.070  , r4    =  3.349 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    4     , iat(2) =    3    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.750 ,
 r2     =  4.219   , r3     =  5.157  , r4    =  5.626 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.956 ,
 r2     =  5.575   , r3     =  6.814  , r4    =  7.434 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.407 ,
 r2     =  2.708   , r3     =  3.310  , r4    =  3.611 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.104 ,
 r2     =  3.492   , r3     =  4.268  , r4    =  4.656 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.966 ,
 r2     =  3.337   , r3     =  4.079  , r4    =  4.450 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.098 ,
 r2     =  2.360   , r3     =  2.884  , r4    =  3.146 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.640 ,
 r2     =  2.970   , r3     =  3.630  , r4    =  3.960 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.455 ,
 r2     =  2.762   , r3     =  3.375  , r4    =  3.682 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.163 ,
 r2     =  3.559   , r3     =  4.349  , r4    =  4.745 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.119 ,
 r2     =  3.509   , r3     =  4.289  , r4    =  4.679 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.283 ,
 r2     =  3.694   , r3     =  4.514  , r4    =  4.925 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.495 ,
 r2     =  3.932   , r3     =  4.806  , r4    =  5.243 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.379 ,
 r2     =  3.802   , r3     =  4.646  , r4    =  5.069 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.394 ,
 r2     =  3.819   , r3     =  4.667  , r4    =  5.092 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.320 ,
 r2     =  3.735   , r3     =  4.565  , r4    =  4.980 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   24     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.302 ,
 r2     =  3.714   , r3     =  4.540  , r4    =  4.952 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.709 ,
 r2     =  3.047   , r3     =  3.725  , r4    =  4.063 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.361 ,
 r2     =  3.781   , r3     =  4.621  , r4    =  5.041 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.650 ,
 r2     =  4.107   , r3     =  5.019  , r4    =  5.476 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.307 ,
 r2     =  3.721   , r3     =  4.547  , r4    =  4.961 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.363 ,
 r2     =  3.784   , r3     =  4.624  , r4    =  5.045 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.412 ,
 r2     =  3.838   , r3     =  4.691  , r4    =  5.118 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.395 ,
 r2     =  3.820   , r3     =  4.668  , r4    =  5.093 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.138 ,
 r2     =  3.531   , r3     =  4.315  , r4    =  4.708 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   27     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.839 ,
 r2     =  5.444   , r3     =  6.654  , r4    =  7.259 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.733 ,
 r2     =  4.199   , r3     =  5.133  , r4    =  5.599 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.119 ,
 r2     =  4.634   , r3     =  5.664  , r4    =  6.179 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.382 ,
 r2     =  3.805   , r3     =  4.651  , r4    =  5.074 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.119 ,
 r2     =  2.384   , r3     =  2.914  , r4    =  3.179 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   28     , iat(2) =   28    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.459 ,
 r2     =  2.767   , r3     =  3.381  , r4    =  3.689 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.112 ,
 r2     =  3.501   , r3     =  4.279  , r4    =  4.668 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.436 ,
 r2     =  3.865   , r3     =  4.725  , r4    =  5.154 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.505 ,
 r2     =  3.943   , r3     =  4.819  , r4    =  5.257 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.329 ,
 r2     =  4.870   , r3     =  5.952  , r4    =  6.493 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.850 ,
 r2     =  4.332   , r3     =  5.294  , r4    =  5.776 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.891 ,
 r2     =  4.378   , r3     =  5.350  , r4    =  5.837 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.304 ,
 r2     =  3.717   , r3     =  4.543  , r4    =  4.956 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.318 ,
 r2     =  2.608   , r3     =  3.188  , r4    =  3.478 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   25     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.590 ,
 r2     =  2.914   , r3     =  3.562  , r4    =  3.886 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.827 ,
 r2     =  3.181   , r3     =  3.887  , r4    =  4.241 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.928 ,
 r2     =  3.294   , r3     =  4.026  , r4    =  4.392 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.278 ,
 r2     =  2.563   , r3     =  3.133  , r4    =  3.418 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.770 ,
 r2     =  3.116   , r3     =  3.808  , r4    =  4.154 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   12    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.728 ,
 r2     =  4.194   , r3     =  5.126  , r4    =  5.592 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   13     , iat(2) =   13    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H2  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.746 ,
 r2     =  4.214   , r3     =  5.150  , r4    =  5.618 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.353 ,
 r2     =  2.647   , r3     =  3.235  , r4    =  3.529 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   19     , iat(2) =   19    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.454 ,
 r2     =  2.761   , r3     =  3.375  , r4    =  3.682 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   20     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.391 ,
 r2     =  2.690   , r3     =  3.288  , r4    =  3.587 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.635 ,
 r2     =  2.965   , r3     =  3.623  , r4    =  3.953 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    1    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.063 ,
 r2     =  2.321   , r3     =  2.837  , r4    =  3.095 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   25     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.996 ,
 r2     =  3.370   , r3     =  4.119  , r4    =  4.494 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   14     , iat(2) =   14    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.042 ,
 r2     =  2.298   , r3     =  2.808  , r4    =  3.064 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.557 ,
 r2     =  4.001   , r3     =  4.891  , r4    =  5.335 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.899 ,
 r2     =  4.387   , r3     =  5.361  , r4    =  5.849 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    8     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.541 ,
 r2     =  3.984   , r3     =  4.870  , r4    =  5.312 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   25     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.442 ,
 r2     =  3.873   , r3     =  4.733  , r4    =  5.164 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    7    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.549 ,
 r2     =  5.117   , r3     =  6.255  , r4    =  6.823 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    7     , iat(2) =    6    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H8  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.389 ,
 r2     =  3.812   , r3     =  4.660  , r4    =  5.083 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   23    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.786 ,
 r2     =  3.135   , r3     =  3.831  , r4    =  4.180 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.234 ,
 r2     =  2.513   , r3     =  3.071  , r4    =  3.350 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    2     , iat(2) =    2    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.246 ,
 r2     =  3.651   , r3     =  4.463  , r4    =  4.868 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    5     , iat(2) =    5    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.282 ,
 r2     =  2.567   , r3     =  3.137  , r4    =  3.422 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   22     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H5  ' , atnam(2) = 'H2''2',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.074 ,
 r2     =  3.458   , r3     =  4.226  , r4    =  4.610 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H4'''  , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.298 ,
 r2     =  2.585   , r3     =  3.159  , r4    =  3.446 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   11     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.636 ,
 r2     =  2.966   , r3     =  3.625  , r4    =  3.954 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   12     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H6  ' , atnam(2) = 'H2''1',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.594 ,
 r2     =  2.919   , r3     =  3.567  , r4    =  3.892 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H8  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.710 ,
 r2     =  3.049   , r3     =  3.726  , r4    =  4.065 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.980 ,
 r2     =  2.227   , r3     =  2.722  , r4    =  2.969 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.629 ,
 r2     =  4.083   , r3     =  4.990  , r4    =  5.444 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.605 ,
 r2     =  4.055   , r3     =  4.957  , r4    =  5.407 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.526 ,
 r2     =  5.092   , r3     =  6.223  , r4    =  6.789 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    9     , iat(2) =    8    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  6.059 ,
 r2     =  6.817   , r3     =  8.332  , r4    =  9.089 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.095 ,
 r2     =  2.357   , r3     =  2.881  , r4    =  3.143 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.678 ,
 r2     =  3.013   , r3     =  3.682  , r4    =  4.017 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   10    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.279 ,
 r2     =  4.814   , r3     =  5.884  , r4    =  6.418 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.752 ,
 r2     =  4.221   , r3     =  5.158  , r4    =  5.627 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =    9    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.492 ,
 r2     =  3.929   , r3     =  4.802  , r4    =  5.238 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   10     , iat(2) =   11    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.317 ,
 r2     =  3.732   , r3     =  4.561  , r4    =  4.976 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H8  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.805 ,
 r2     =  3.156   , r3     =  3.858  , r4    =  4.208 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.027 ,
 r2     =  2.281   , r3     =  2.788  , r4    =  3.041 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.392 ,
 r2     =  3.816   , r3     =  4.664  , r4    =  5.088 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   15    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.080 ,
 r2     =  3.465   , r3     =  4.235  , r4    =  4.620 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  5.067 ,
 r2     =  5.700   , r3     =  6.967  , r4    =  7.600 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   16     , iat(2) =   16    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  5.642 ,
 r2     =  6.347   , r3     =  7.757  , r4    =  8.462 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H8  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.549 ,
 r2     =  2.868   , r3     =  3.505  , r4    =  3.824 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.143 ,
 r2     =  2.411   , r3     =  2.946  , r4    =  3.214 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.584 ,
 r2     =  4.032   , r3     =  4.928  , r4    =  5.376 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   21    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.996 ,
 r2     =  4.495   , r3     =  5.494  , r4    =  5.993 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.424 ,
 r2     =  3.851   , r3     =  4.707  , r4    =  5.135 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.403 ,
 r2     =  3.828   , r3     =  4.679  , r4    =  5.105 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   21     , iat(2) =   20    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.577 ,
 r2     =  5.150   , r3     =  6.294  , r4    =  6.866 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.623 ,
 r2     =  2.951   , r3     =  3.607  , r4    =  3.935 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   23    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.034 ,
 r2     =  2.289   , r3     =  2.797  , r4    =  3.051 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.495 ,
 r2     =  5.057   , r3     =  6.180  , r4    =  6.742 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  3.061 ,
 r2     =  3.443   , r3     =  4.208  , r4    =  4.591 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.802 ,
 r2     =  3.152   , r3     =  3.852  , r4    =  4.202 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   22    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.780 ,
 r2     =  3.127   , r3     =  3.822  , r4    =  4.170 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   24    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.084 ,
 r2     =  4.595   , r3     =  5.616  , r4    =  6.127 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   23     , iat(2) =   23    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.692 ,
 r2     =  5.278   , r3     =  6.451  , r4    =  7.038 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.719 ,
 r2     =  3.059   , r3     =  3.738  , r4    =  4.078 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   26    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H6  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.043 ,
 r2     =  2.299   , r3     =  2.809  , r4    =  3.065 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H1''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.091 ,
 r2     =  4.602   , r3     =  5.625  , r4    =  6.136 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H5  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  2.899 ,
 r2     =  3.261   , r3     =  3.986  , r4    =  4.348 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H3''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.475 ,
 r2     =  5.034   , r3     =  6.153  , r4    =  6.712 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =   26     , iat(2) =   25    , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'C7  ' , atnam(2) = 'H4''',
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  4.512 ,
 r2     =  5.076   , r3     =  6.204  , r4    =  6.768 , rk2    =  10.00 ,
 rk3    =  10.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
 
 &rst
 iat(1) =    1     , iat(2) =    28   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    2     , iat(2) =    27   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    3     , iat(2) =    26   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N1  ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    4     , iat(2) =    25   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    5     , iat(2) =    24   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    6     , iat(2) =    23   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N1  ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    7     , iat(2) =    22   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H1  ' , atnam(2) = 'N3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    8     , iat(2) =    21   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N1  ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    9     , iat(2) =    20   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'N1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
  
 &rst
 iat(1) =    10    , iat(2) =    19   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'H3  ' , atnam(2) = 'N1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end
  
 &rst
 iat(1) =    11    , iat(2) =    18   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    12    , iat(2) =    17   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    13    , iat(2) =    16   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N1  ' , atnam(2) = 'H3  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =    14    , iat(2) =    15   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'N3  ' , atnam(2) = 'H1  ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  1.444 ,
 r2     =  1.672   , r3     =  2.128  , r4    =  2.356 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst
 iat(1) =     4    , iat(2) =    28   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'O1P ' , atnam(2) = 'H3T ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  9.000 ,
 r2     = 11.000   , r3     = 15.000  , r4    = 17.000 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

&rst
 iat(1) =    18    , iat(2) =    14   , iat(3) =   0   , iat(4) =    0   ,
 atnam(1) = 'O1P ' , atnam(2) = 'H3T ' ,
 iresid =    1     , nstep1 =    0    , nstep2 =   0   , irstyp =    0   ,
 ifvari =    0     , ninc   =    0    , imult  =   0   , r1     =  9.000 ,
 r2     = 11.000   , r3     = 15.000  , r4    = 17.000 , rk2    =  25.00 ,
 rk3    =  25.00   , r1a    =   0.0   , r2a   =   0.0  , r3a    =   0.0  ,
 r4a    =   0.0    , rk2a   =   0.0   , rk3a  =   0.0  ,
 igr1(1) =   0     , igr2(1) =   0    , ir6   =    0   , ifntyp  =   0
 &end

 &rst iat(1) = 0 &end 



  Entry H atom name         Submitted Coord H atom name
    1   1H5*    C   1          1H5*        C   1   7.935  -5.730 -20.806
    2   2H5*    C   1          2H5*        C   1   8.540  -6.282 -22.375
    3    H4*    C   1           H4*        C   1  10.096  -4.240 -22.341
    4    H3*    C   1           H3*        C   1   8.661  -3.760 -19.802
    5    H1*    C   1           H1*        C   1   9.063  -1.926 -23.082
    6   1H4     C   1          1H4         C   1   2.772  -0.029 -24.383
    7   2H4     C   1          2H4         C   1   3.800   1.404 -24.160
    8    H5     C   1           H5         C   1   3.761  -2.302 -24.100
    9    H6     C   1           H6         C   1   5.808  -3.487 -23.439
   10    H5T    C   1           H5T        C   1  10.345  -5.710 -20.146
   11   1H2*    C   1          1H2*        C   1   7.153  -2.348 -20.759
   12   2H2*    C   1          2H2*        C   1   8.528  -1.196 -20.858
   13   1H5*    C   2          1H5*        C   2  11.092  -0.802 -18.693
   14   2H5*    C   2          2H5*        C   2  11.862  -1.311 -17.184
   15    H4*    C   2           H4*        C   2  10.222   0.359 -16.682
   16    H3*    C   2           H3*        C   2   9.952  -2.255 -15.505
   17    H1*    C   2           H1*        C   2   7.552   0.409 -16.284
   18   1H4     C   2          1H4         C   2   2.214  -1.730 -19.566
   19   2H4     C   2          2H4         C   2   1.958  -0.098 -18.917
   20    H5     C   2           H5         C   2   4.427  -2.821 -19.351
   21    H6     C   2           H6         C   2   6.660  -2.563 -18.376
   22   1H2*    C   2          1H2*        C   2   7.890  -2.623 -16.581
   23   2H2*    C   2          2H2*        C   2   7.299  -1.732 -15.134
   24   1H5*    A   3          1H5*        A   3  10.223   2.349 -14.787
   25   2H5*    A   3          2H5*        A   3  11.381   2.816 -13.532
   26    H4*    A   3           H4*        A   3   9.740   4.505 -13.483
   27    H3*    A   3           H3*        A   3   9.945   2.924 -11.191
   28    H1*    A   3           H1*        A   3   6.632   4.174 -12.685
   29    H8     A   3           H8         A   3   7.257   0.435 -13.638
   30   1H6     A   3          H61         A   3   1.140   0.472 -14.916
   31   2H6     A   3          H62         A   3   2.600  -0.542 -14.904
   32    H2     A   3           H2         A   3   2.213   4.443 -13.501
   33   1H2*    A   3          1H2*        A   3   7.985   1.679 -11.587
   34   2H2*    A   3          2H2*        A   3   7.253   3.041 -10.685
   35   1H5*    G   4          1H5*        G   4   6.838   6.322 -10.629
   36   2H5*    G   4          2H5*        G   4   6.987   7.015  -9.003
   37    H4*    G   4           H4*        G   4   4.667   6.585  -9.409
   38    H3*    G   4           H3*        G   4   5.982   5.295  -7.207
   39    H1*    G   4           H1*        G   4   3.085   4.364  -9.204
   40    H8     G   4           H8         G   4   5.502   1.372  -9.894
   41    H1     G   4           H1         G   4  -0.650   0.737 -11.686
   42   1H2     G   4          1H2         G   4  -1.708   2.704 -11.320
   43   2H2     G   4          2H2         G   4  -0.743   4.112 -10.818
   44   1H2*    G   4          1H2*        G   4   5.707   3.145  -8.216
   45   2H2*    G   4          2H2*        G   4   4.161   3.278  -7.292
   46   1H5*    G   5          1H5*        G   5   2.117   7.845  -8.440
   47   2H5*    G   5          2H5*        G   5   1.904   9.249  -7.385
   48    H4*    G   5           H4*        G   5  -0.279   8.648  -8.057
   49    H3*    G   5           H3*        G   5   0.229   8.480  -5.341
   50    H1*    G   5           H1*        G   5  -1.779   5.855  -7.258
   51    H8     G   5           H8         G   5   1.878   4.561  -6.719
   52    H1     G   5           H1         G   5  -2.453   0.177  -8.619
   53   1H2     G   5          1H2         G   5  -4.495   1.136  -8.626
   54   2H2     G   5          2H2         G   5  -4.611   2.861  -8.197
   55   1H2*    G   5          1H2*        G   5   0.532   6.125  -5.301
   56   2H2*    G   5          2H2*        G   5  -1.228   6.197  -4.974
   57   1H5*    A   6          1H5*        A   6  -4.327   7.186  -6.223
   58   2H5*    A   6          2H5*        A   6  -5.280   8.010  -4.977
   59    H4*    A   6           H4*        A   6  -6.109   5.788  -5.074
   60    H3*    A   6           H3*        A   6  -4.981   6.704  -2.637
   61    H1*    A   6           H1*        A   6  -5.055   3.314  -4.009
   62    H8     A   6           H8         A   6  -1.249   4.047  -3.742
   63   1H6     A   6          H61         A   6  -0.783  -1.910  -5.572
   64   2H6     A   6          H62         A   6   0.145  -0.480  -5.063
   65    H2     A   6           H2         A   6  -4.975  -0.767  -5.841
   66   1H2*    A   6          1H2*        A   6  -3.033   5.337  -2.925
   67   2H2*    A   6          2H2*        A   6  -4.096   4.244  -1.963
   68   1H5*    G   7          1H5*        G   7  -9.028   3.879  -3.808
   69   2H5*    G   7          2H5*        G   7 -10.371   4.763  -3.075
   70    H4*    G   7           H4*        G   7 -11.014   2.536  -2.840
   71    H3*    G   7           H3*        G   7 -10.553   3.796  -0.439
   72    H1*    G   7           H1*        G   7  -9.124   0.242  -1.132
   73    H8     G   7           H8         G   7  -6.468   3.079  -1.506
   74    H1     G   7           H1         G   7  -4.211  -2.935  -1.986
   75   1H2     G   7          1H2         G   7  -5.871  -4.379  -1.554
   76   2H2     G   7          2H2         G   7  -7.502  -3.731  -1.259
   77   1H2*    G   7          1H2*        G   7  -8.363   2.988  -0.102
   78   2H2*    G   7          2H2*        G   7  -9.265   1.686   0.717
   79   1H5*    A   8          1H5*        A   8 -11.534  -0.750   0.003
   80   2H5*    A   8          2H5*        A   8 -12.706  -0.979   1.314
   81    H4*    A   8           H4*        A   8 -11.062  -2.733   1.436
   82    H3*    A   8           H3*        A   8 -11.449  -0.954   3.652
   83    H1*    A   8           H1*        A   8  -8.365  -2.846   2.493
   84    H8     A   8           H8         A   8  -7.783   1.014   2.183
   85   1H6     A   8          H61         A   8  -1.958  -0.650   0.710
   86   2H6     A   8          H62         A   8  -3.060   0.720   0.933
   87    H2     A   8           H2         A   8  -4.214  -4.308   1.545
   88   1H2*    A   8          1H2*        A   8  -9.274  -0.140   3.587
   89   2H2*    A   8          2H2*        A   8  -8.922  -1.635   4.508
   90   1H5*    T   9          1H5*        T   9  -9.705  -5.337   3.960
   91   2H5*    T   9          2H5*        T   9 -10.387  -6.066   5.424
   92    H4*    T   9           H4*        T   9  -8.193  -7.006   4.969
   93    H3*    T   9           H3*        T   9  -8.857  -5.834   7.474
   94   1H2*    T   9          1H2*        T   9  -7.356  -4.070   7.258
   95   2H2*    T   9          2H2*        T   9  -6.206  -5.281   7.892
   96    H1*    T   9           H1*        T   9  -5.531  -5.954   5.690
   97    H3     T   9           H3         T   9  -2.348  -2.920   4.627
   98   1H5M    T   9          1H5M        T   9  -5.512   0.585   4.608
   99   2H5M    T   9          2H5M        T   9  -7.016  -0.198   5.130
  100   3H5M    T   9          3H5M        T   9  -5.799   0.285   6.331
  101    H6     T   9           H6         T   9  -7.039  -2.525   5.689
  102   1H5*    T  10          1H5*        T  10  -5.187  -8.795   6.890
  103   2H5*    T  10          2H5*        T  10  -5.248  -9.914   8.262
  104    H4*    T  10           H4*        T  10  -2.947  -9.622   7.492
  105    H3*    T  10           H3*        T  10  -3.670  -9.412  10.173
  106   1H2*    T  10          1H2*        T  10  -3.626  -7.068  10.225
  107   2H2*    T  10          2H2*        T  10  -1.942  -7.395  10.692
  108    H1*    T  10           H1*        T  10  -1.147  -7.213   8.440
  109    H3     T  10           H3         T  10  -0.624  -2.822   7.489
  110   1H5M    T  10          1H5M        T  10  -5.620  -3.503   9.568
  111   2H5M    T  10          2H5M        T  10  -4.737  -1.974   9.747
  112   3H5M    T  10          3H5M        T  10  -5.462  -2.393   8.188
  113    H6     T  10           H6         T  10  -4.354  -5.403   9.134
  114   1H5*    C  11          1H5*        C  11   0.935  -9.256   8.903
  115   2H5*    C  11          2H5*        C  11   1.759 -10.349  10.026
  116    H4*    C  11           H4*        C  11   3.273  -8.596   9.281
  117    H3*    C  11           H3*        C  11   2.885  -9.216  11.987
  118    H1*    C  11           H1*        C  11   3.311  -5.638  10.561
  119   1H4     C  11          1H4         C  11  -2.654  -2.796  11.598
  120   2H4     C  11          2H4         C  11  -1.490  -1.581  11.035
  121    H5     C  11           H5         C  11  -1.974  -5.145  11.891
  122    H6     C  11           H6         C  11  -0.102  -6.709  11.632
  123   1H2*    C  11          1H2*        C  11   1.747  -7.302  12.580
  124   2H2*    C  11          2H2*        C  11   3.375  -6.602  12.715
  125   1H5*    C  12          1H5*        C  12   6.312  -6.240  11.011
  126   2H5*    C  12          2H5*        C  12   7.694  -6.403  12.108
  127    H4*    C  12           H4*        C  12   7.119  -4.050  11.751
  128    H3*    C  12           H3*        C  12   6.668  -5.139  14.518
  129    H1*    C  12           H1*        C  12   5.484  -2.192  12.310
  130   1H4     C  12          1H4         C  12  -0.806  -2.106  14.416
  131   2H4     C  12          2H4         C  12  -0.283  -0.483  13.937
  132    H5     C  12           H5         C  12   0.815  -3.994  14.411
  133    H6     C  12           H6         C  12   3.148  -4.596  13.883
  134   1H2*    C  12          1H2*        C  12   5.385  -3.367  15.074
  135   2H2*    C  12          2H2*        C  12   6.519  -2.200  14.324
  136   1H5*    A  13          1H5*        A  13   9.093  -1.437  13.428
  137   2H5*    A  13          2H5*        A  13  10.502  -1.223  14.482
  138    H4*    A  13           H4*        A  13   9.496   0.933  13.819
  139    H3*    A  13           H3*        A  13  10.287   0.362  16.402
  140    H1*    A  13           H1*        A  13   6.935   2.071  15.609
  141    H8     A  13           H8         A  13   6.462  -1.651  16.731
  142   1H6     A  13          H61         A  13   0.429  -0.052  16.959
  143   2H6     A  13          H62         A  13   1.591  -1.346  17.308
  144    H2     A  13           H2         A  13   2.652   3.376  15.416
  145   1H2*    A  13          1H2*        A  13   8.163  -0.222  17.198
  146   2H2*    A  13          2H2*        A  13   8.127   1.511  17.597
  147   1H5*    C  14          1H5*        C  14   8.486   4.709  15.320
  148   2H5*    C  14          2H5*        C  14   9.456   5.859  16.254
  149    H4*    C  14           H4*        C  14   7.265   6.781  16.161
  150    H3*    C  14           H3*        C  14   7.669   5.392  18.843
  151    H1*    C  14           H1*        C  14   4.355   5.819  16.990
  152   1H4     C  14          1H4         C  14   3.948  -0.030  19.970
  153   2H4     C  14          2H4         C  14   2.378   0.810  20.020
  154    H5     C  14           H5         C  14   5.987   1.194  19.258
  155    H6     C  14           H6         C  14   6.753   3.273  18.196
  156    H3T    C  14           H3T        C  14   9.014   7.197  18.465
  157   1H2*    C  14          1H2*        C  14   5.549   6.310  19.467
  158   2H2*    C  14          2H2*        C  14   5.566   7.444  18.082
  159   1H5*    G  15          1H5*        G  15  -8.784   3.714  22.043
  160   2H5*    G  15          2H5*        G  15  -7.711   2.307  21.844
  161    H4*    G  15           H4*        G  15  -6.814   5.226  21.958
  162    H3*    G  15           H3*        G  15  -7.866   3.852  19.721
  163    H1*    G  15           H1*        G  15  -4.318   4.694  20.444
  164    H8     G  15           H8         G  15  -4.475   0.940  21.507
  165    H1     G  15           H1         G  15   1.221   3.053  19.355
  166   1H2     G  15          1H2         G  15   0.961   5.159  18.582
  167   2H2     G  15          2H2         G  15  -0.672   5.883  18.604
  168    H5T    G  15           H5T        G  15  -6.594   3.209  23.756
  169   1H2*    G  15          1H2*        G  15  -6.041   2.318  19.611
  170   2H2*    G  15          2H2*        G  15  -5.407   3.637  18.568
  171   1H5*    T  16          1H5*        T  16  -4.481   7.257  18.912
  172   2H5*    T  16          2H5*        T  16  -5.367   8.269  17.761
  173    H4*    T  16           H4*        T  16  -3.005   8.456  17.320
  174    H3*    T  16           H3*        T  16  -4.815   7.913  15.307
  175   1H2*    T  16          1H2*        T  16  -4.385   5.582  15.252
  176   2H2*    T  16          2H2*        T  16  -3.238   6.133  14.007
  177    H1*    T  16           H1*        T  16  -1.437   6.300  15.555
  178    H3     T  16           H3         T  16   0.333   2.218  16.228
  179   1H5M    T  16          1H5M        T  16  -4.040   0.391  16.553
  180   2H5M    T  16          2H5M        T  16  -4.046   1.069  18.191
  181   3H5M    T  16          3H5M        T  16  -5.051   1.801  16.913
  182    H6     T  16           H6         T  16  -4.147   3.945  16.628
  183   1H5*    G  17          1H5*        G  17  -0.287   9.370  14.160
  184   2H5*    G  17          2H5*        G  17  -0.590  10.478  12.814
  185    H4*    G  17           H4*        G  17   1.649   9.547  12.670
  186    H3*    G  17           H3*        G  17   0.011   9.632  10.477
  187    H1*    G  17           H1*        G  17   1.980   6.425  11.354
  188    H8     G  17           H8         G  17  -1.793   6.177  12.326
  189    H1     G  17           H1         G  17   1.706   0.824  13.121
  190   1H2     G  17          1H2         G  17   3.841   1.254  12.531
  191   2H2     G  17          2H2         G  17   4.247   2.887  11.952
  192   1H2*    G  17          1H2*        G  17  -0.798   7.420  10.644
  193   2H2*    G  17          2H2*        G  17   0.600   7.122   9.576
  194   1H5*    G  18          1H5*        G  18   4.144   7.388   9.749
  195   2H5*    G  18          2H5*        G  18   4.784   7.898   8.178
  196    H4*    G  18           H4*        G  18   5.172   5.545   8.390
  197    H3*    G  18           H3*        G  18   3.674   6.520   6.193
  198    H1*    G  18           H1*        G  18   3.422   3.337   7.898
  199    H8     G  18           H8         G  18  -0.098   4.820   8.615
  200    H1     G  18           H1         G  18   0.928  -1.270  10.443
  201   1H2     G  18          1H2         G  18   3.058  -1.818   9.981
  202   2H2     G  18          2H2         G  18   4.136  -0.563   9.333
  203   1H2*    G  18          1H2*        G  18   1.614   5.693   7.163
  204   2H2*    G  18          2H2*        G  18   2.101   4.336   6.080
  205   1H5*    A  19          1H5*        A  19   6.873   3.135   7.351
  206   2H5*    A  19          2H5*        A  19   8.347   3.207   6.378
  207    H4*    A  19           H4*        A  19   8.062   0.924   6.888
  208    H3*    A  19           H3*        A  19   7.967   1.546   4.192
  209    H1*    A  19           H1*        A  19   5.545  -0.931   5.834
  210    H8     A  19           H8         A  19   3.779   2.495   5.134
  211   1H6     A  19          H61         A  19  -1.288  -0.486   7.243
  212   2H6     A  19          H62         A  19  -0.698   1.042   6.572
  213    H2     A  19           H2         A  19   2.060  -3.297   7.373
  214   1H2*    A  19          1H2*        A  19   5.606   1.519   4.027
  215   2H2*    A  19          2H2*        A  19   5.951  -0.182   3.611
  216   1H5*    A  20          1H5*        A  20   7.534  -3.039   5.487
  217   2H5*    A  20          2H5*        A  20   8.614  -3.941   4.412
  218    H4*    A  20           H4*        A  20   6.720  -5.328   4.946
  219    H3*    A  20           H3*        A  20   7.421  -4.774   2.272
  220    H1*    A  20           H1*        A  20   3.906  -5.220   3.682
  221    H8     A  20           H8         A  20   4.514  -1.527   2.579
  222   1H6     A  20          H61         A  20  -1.512  -0.762   3.906
  223   2H6     A  20          H62         A  20  -0.069  -0.008   3.199
  224    H2     A  20           H2         A  20  -0.457  -4.911   4.889
  225   1H2*    A  20          1H2*        A  20   5.569  -3.411   1.861
  226   2H2*    A  20          2H2*        A  20   4.812  -4.980   1.461
  227   1H5*    T  21          1H5*        T  21   4.199  -8.010   3.077
  228   2H5*    T  21          2H5*        T  21   4.262  -9.346   1.913
  229    H4*    T  21           H4*        T  21   1.955  -8.649   2.342
  230    H3*    T  21           H3*        T  21   3.024  -8.100  -0.419
  231   1H2*    T  21          1H2*        T  21   1.271  -6.754  -0.880
  232   2H2*    T  21          2H2*        T  21   0.083  -7.866  -0.131
  233    H1*    T  21           H1*        T  21   0.194  -6.909   1.921
  234    H3     T  21           H3         T  21  -1.844  -2.998   1.029
  235   1H5M    T  21          1H5M        T  21   2.371  -2.028  -1.492
  236   2H5M    T  21          2H5M        T  21   2.346  -1.049  -0.011
  237   3H5M    T  21          3H5M        T  21   3.435  -2.441  -0.127
  238    H6     T  21           H6         T  21   2.628  -4.645   0.282
  239   1H5*  C2S  22          1H5*      C2S  22  -0.903 -10.283   0.472
  240   2H5*  C2S  22          2H5*      C2S  22  -1.210 -11.631  -0.640
  241    H4*  C2S  22           H4*      C2S  22  -3.292 -10.450  -0.081
  242    H3*  C2S  22           H3*      C2S  22  -2.515 -11.066  -2.700
  243    H1*  C2S  22           H1*      C2S  22  -4.288  -7.912  -1.578
  244   1H4   C2S  22          1H4       C2S  22  -0.297  -2.719  -2.855
  245   2H4   C2S  22          2H4       C2S  22  -1.907  -2.140  -2.419
  246    H5   C2S  22           H5       C2S  22   0.272  -5.114  -2.714
  247    H6   C2S  22           H6       C2S  22  -0.665  -7.349  -2.341
  248   1H2*  C2S  22          1H2*      C2S  22  -1.946  -8.874  -3.285
  249   2H2*  C2S  22          2H2*      C2S  22  -3.678  -8.806  -3.706
  250   1H5*    T  23          1H5*        T  23  -6.584  -9.032  -2.513
  251   2H5*    T  23          2H5*        T  23  -7.769  -9.773  -3.604
  252    H4*    T  23           H4*        T  23  -7.825  -7.356  -3.837
  253    H3*    T  23           H3*        T  23  -7.136  -9.038  -6.121
  254   1H2*    T  23          1H2*        T  23  -5.269  -7.807  -6.638
  255   2H2*    T  23          2H2*        T  23  -6.406  -6.578  -7.258
  256    H1*    T  23           H1*        T  23  -6.511  -5.458  -5.128
  257    H3     T  23           H3         T  23  -3.011  -2.662  -5.389
  258   1H5M    T  23          1H5M        T  23  -0.957  -7.657  -5.280
  259   2H5M    T  23          2H5M        T  23  -0.690  -6.929  -6.881
  260   3H5M    T  23          3H5M        T  23   0.071  -6.225  -5.438
  261    H6     T  23           H6         T  23  -3.359  -7.464  -5.496
  262   1H5*  C2S  24          1H5*      C2S  24  -9.180  -4.780  -6.760
  263   2H5*  C2S  24          2H5*      C2S  24 -10.360  -4.898  -8.079
  264    H4*  C2S  24           H4*      C2S  24  -9.233  -2.790  -8.244
  265    H3*  C2S  24           H3*      C2S  24  -8.857  -4.749 -10.411
  266    H1*  C2S  24           H1*      C2S  24  -7.057  -1.690  -9.079
  267   1H4   C2S  24          1H4       C2S  24  -0.671  -3.376  -8.274
  268   2H4   C2S  24          2H4       C2S  24  -0.804  -1.636  -8.538
  269    H5   C2S  24           H5       C2S  24  -2.630  -4.856  -8.579
  270    H6   C2S  24           H6       C2S  24  -5.087  -4.845  -8.759
  271   1H2*  C2S  24          1H2*      C2S  24  -6.614  -4.331 -10.543
  272   2H2*  C2S  24          2H2*      C2S  24  -7.066  -2.747 -11.229
  273   1H5*    C  25          1H5*        C  25  -9.452  -0.166 -10.960
  274   2H5*    C  25          2H5*        C  25  -9.990   0.339 -12.573
  275    H4*    C  25           H4*        C  25  -8.210   1.800 -11.590
  276    H3*    C  25           H3*        C  25  -7.508   0.293 -14.117
  277    H1*    C  25           H1*        C  25  -5.410   1.739 -11.173
  278   1H4     C  25          1H4         C  25  -1.270  -3.249 -12.467
  279   2H4     C  25          2H4         C  25  -0.372  -1.761 -12.087
  280    H5     C  25           H5         C  25  -3.755  -3.162 -12.712
  281    H6     C  25           H6         C  25  -5.702  -1.655 -12.553
  282   1H2*    C  25          1H2*        C  25  -5.396   1.242 -14.036
  283   2H2*    C  25          2H2*        C  25  -5.939   2.671 -13.116
  284   1H5*    T  26          1H5*        T  26  -7.329   4.603 -13.302
  285   2H5*    T  26          2H5*        T  26  -7.813   5.655 -14.640
  286    H4*    T  26           H4*        T  26  -6.000   6.614 -13.222
  287    H3*    T  26           H3*        T  26  -6.100   6.668 -16.010
  288   1H2*    T  26          1H2*        T  26  -4.455   5.054 -16.361
  289   2H2*    T  26          2H2*        T  26  -3.377   6.472 -16.225
  290    H1*    T  26           H1*        T  26  -2.922   6.073 -13.938
  291    H3     T  26           H3         T  26   0.242   2.804 -14.217
  292   1H5M    T  26          1H5M        T  26  -2.824   0.178 -16.754
  293   2H5M    T  26          2H5M        T  26  -3.521  -0.205 -15.166
  294   3H5M    T  26          3H5M        T  26  -4.403   0.848 -16.299
  295    H6     T  26           H6         T  26  -4.446   2.978 -15.378
  296   1H5*    G  27          1H5*        G  27  -2.457   8.797 -14.335
  297   2H5*    G  27          2H5*        G  27  -2.147  10.349 -15.133
  298    H4*    G  27           H4*        G  27  -0.069   9.132 -14.970
  299    H3*    G  27           H3*        G  27  -1.003  10.008 -17.493
  300    H1*    G  27           H1*        G  27   1.014   7.130 -16.634
  301    H8     G  27           H8         G  27  -2.266   5.328 -17.771
  302    H1     G  27           H1         G  27   3.122   1.803 -17.709
  303   1H2     G  27          1H2         G  27   4.811   3.031 -16.920
  304   2H2     G  27          2H2         G  27   4.506   4.711 -16.426
  305   1H2*    G  27          1H2*        G  27  -1.601   7.746 -18.088
  306   2H2*    G  27          2H2*        G  27   0.032   7.868 -18.801
  307   1H5*    G  28          1H5*        G  28   3.117   6.827 -18.623
  308   2H5*    G  28          2H5*        G  28   2.913   7.758 -17.150
  309    H4*    G  28           H4*        G  28   4.952   8.710 -17.302
  310    H3*    G  28           H3*        G  28   4.285   9.217 -20.158
  311    H1*    G  28           H1*        G  28   7.096   6.620 -19.620
  312    H8     G  28           H8         G  28   3.466   7.501 -20.946
  313    H1     G  28           H1         G  28   6.122   2.074 -23.131
  314   1H2     G  28          1H2         G  28   8.129   1.786 -22.192
  315   2H2     G  28          2H2         G  28   8.706   2.964 -20.985
  316    H3T    G  28           H3T        G  28   4.323  10.747 -18.438
  317   1H2*    G  28          1H2*        G  28   6.421   8.811 -21.039
  318   2H2*    G  28          2H2*        G  28   7.189   8.968 -19.424