XTLGRF 200                                                                      
DESCRP  zno_NaCl_69_0                                                           
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     2.68701    2.68701    2.68701   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.32682   0.08535   1.34383    O   0 0  0.00000
HETATM     2 Zn                  1.59226   1.65134   4.03043    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2                                
CONECT     2     1     1     1     1     1     1     0     2     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2     0     2     0  
CONECT     2     0     2     0     2     0     2                                
UNIT ENERGY   kcal                                                              
ENERGY        -108.303753                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_NaCl_74_6                                                           
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     2.75772    2.75772    2.75772   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.51106   0.15309   1.30691    O   0 0  0.00000
HETATM     2 Zn                  1.59119   1.67877   4.15419    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2                                
CONECT     2     1     1     1     1     1     1     0     2     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2     0     2     0  
CONECT     2     0     2     0     2     0     2                                
UNIT ENERGY   kcal                                                              
ENERGY        -133.530182                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_NaCl_80_5                                                           
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     2.82843    2.82843    2.82843   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.50075   0.15778   1.33108    O   0 0  0.00000
HETATM     2 Zn                  1.63771   1.72163   4.26299    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2                                
CONECT     2     1     1     1     1     1     1     0     2     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2     0     2     0  
CONECT     2     0     2     0     2     0     2                                
UNIT ENERGY   kcal                                                              
ENERGY        -153.007207                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_CsCl_61_5                                                           
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     2.27500    2.27500    2.27500   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.22360   0.22360   0.22360    O   0 0  0.00000
HETATM     2 Zn                  1.36110   1.36110   1.36110    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2                    
UNIT ENERGY   kcal                                                              
ENERGY          -7.599621                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_CsCl_70_0                                                           
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     2.37500    2.37500    2.37500   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.23343   0.23343   0.23343    O   0 0  0.00000
HETATM     2 Zn                  1.42093   1.42093   1.42093    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2                    
UNIT ENERGY   kcal                                                              
ENERGY         -68.093382                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_CsCl_81_6                                                           
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     2.50000    2.50000    2.50000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.24572   0.24572   0.24572    O   0 0  0.00000
HETATM     2 Zn                  1.49572   1.49572   1.49572    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2                    
UNIT ENERGY   kcal                                                              
ENERGY        -128.970843                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_NaCl_85_1                                                           
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     2.88146    2.88146    2.88146   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.53194   0.01320   1.99806    O   0 0  0.00000
HETATM     2 Zn                  1.66309   1.79001   2.00938    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2                                
CONECT     2     1     1     1     1     1     1     0     2     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2     0     2     0  
CONECT     2     0     2     0     2     0     2                                
UNIT ENERGY   kcal                                                              
ENERGY        -163.208767                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_NaCl_89_9                                                           
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     2.93449    2.93449    2.93449   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.60008   0.09714   2.03835    O   0 0  0.00000
HETATM     2 Zn                  1.67942   1.80247   2.04550    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2                                
CONECT     2     1     1     1     1     1     1     0     2     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2     0     2     0  
CONECT     2     0     2     0     2     0     2                                
UNIT ENERGY   kcal                                                              
ENERGY        -169.475378                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_NaCl_94_9                                                           
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     2.98753    2.98753    2.98753   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.47405   0.19597   2.09805    O   0 0  0.00000
HETATM     2 Zn                  1.74326   1.81130   2.07687    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2                                
CONECT     2     1     1     1     1     1     1                                
UNIT ENERGY   kcal                                                              
ENERGY        -172.093671                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_NaCl_opt                                                            
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.04056    3.04056    3.04056   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.46337   0.04987   2.03138    O   0 0  0.00000
HETATM     2 Zn                  1.77887   1.88004   2.13917    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2                                
CONECT     2     1     1     1     1     1     1                                
UNIT ENERGY   kcal                                                              
ENERGY        -171.750283                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_NaCl_100                                                            
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.04056    3.04056    3.04056   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.48068   0.22726   2.11110    O   0 0  0.00000
HETATM     2 Zn                  1.77464   1.83664   2.11966    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2                                
CONECT     2     1     1     1     1     1     1                                
UNIT ENERGY   kcal                                                              
ENERGY        -171.760675                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_NaCl_105_3                                                          
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.09359    3.09359    3.09359   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.47120   0.02248   2.27827    O   0 0  0.00000
HETATM     2 Zn                  1.80996   1.91975   2.12473    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2                                
CONECT     2     1     1     1     1     1     1                                
UNIT ENERGY   kcal                                                              
ENERGY        -169.263557                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_NaCl_110_8                                                          
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.14663    3.14663    3.14663   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.43446   0.39055   2.18670    O   0 0  0.00000
HETATM     2 Zn                  1.85196   1.86270   2.19312    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2                                                  
CONECT     2     1     1     1                                                  
UNIT ENERGY   kcal                                                              
ENERGY        -165.766172                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_NaCl_114_6                                                          
RUTYPE MAXIT     0                                                              
CRYSTX     3.18190    3.18190    3.18190   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.39888   0.54325   1.59183    O   0 0  0.00000
HETATM     2 Zn                  1.88261   1.84729   4.77264    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2                                                  
CONECT     2     1     1     1                                                  
UNIT ENERGY   kcal                                                              
ENERGY        -164.327467                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_NaCl_e2                                                             
RUTYPE MAXIT     0                                                              
CRYSTX     3.21756    3.21756    3.21756   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.40335   0.54934   2.24215    O   0 0  0.00000
HETATM     2 Zn                  1.90371   1.86799   2.24105    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2                                                  
CONECT     2     1     1     1                                                  
UNIT ENERGY   kcal                                                              
ENERGY        -163.095464                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_NaCl_e3                                                             
RUTYPE MAXIT     0                                                              
CRYSTX     3.25362    3.25362    3.25362   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.40787   0.55550   1.62769    O   0 0  0.00000
HETATM     2 Zn                  1.92505   1.88893   4.88021    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2                                                  
CONECT     2     1     1     1                                                  
UNIT ENERGY   kcal                                                              
ENERGY        -161.558613                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_NaCl_114_6_II                                                       
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.18198    3.18198    3.18198   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   2.11165   0.11192   2.21342    O   0 0  0.00000
HETATM     2 Zn                  1.46360   1.95287   2.21724    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2                                            
CONECT     2     1     1     1     1                                            
UNIT ENERGY   kcal                                                              
ENERGY        -177.801229                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_NaCl_120_4                                                          
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.23501    3.23501    3.23501   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.02771  -0.63662   0.95044    O   0 0  0.00000
HETATM     2 Zn                  2.00648   2.16902   2.57223    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2                                            
CONECT     2     1     1     1     1                                            
UNIT ENERGY   kcal                                                              
ENERGY        -178.681333                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_NaCl_134_8                                                          
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.35876    3.35876    3.35876   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   1.12832   0.89376   3.02852    O   0 0  0.00000
HETATM     2 Zn                  1.81421   1.87160   4.70804    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2                                            
CONECT     2     1     1     1     1                                            
UNIT ENERGY   kcal                                                              
ENERGY        -177.091585                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_CsCl_89_2                                                           
REMARK .bgf-file generated by xtob-script                                       
RUTYPE MAXIT     1                                                              
CRYSTX     2.57500    2.57500    2.57500   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.25309   0.25309   0.25309    O   0 0  0.00000
HETATM     2 Zn                  1.54059   1.54059   1.54059    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2                    
UNIT ENERGY   kcal                                                              
ENERGY        -137.368889                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_CsCl_94_5                                                           
REMARK .bgf-file generated by xtob-script                                       
RUTYPE MAXIT     1                                                              
CRYSTX     2.62500    2.62500    2.62500   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.25800   0.25800   0.25800    O   0 0  0.00000
HETATM     2 Zn                  1.57050   1.57050   1.57050    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2                    
UNIT ENERGY   kcal                                                              
ENERGY        -138.317104                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_CsCl_97_2                                                           
REMARK .bgf-file generated by xtob-script                                       
RUTYPE MAXIT     1                                                              
CRYSTX     2.65000    2.65000    2.65000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.26046   0.26046   0.26046    O   0 0  0.00000
HETATM     2 Zn                  1.58546   1.58546   1.58546    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2                    
UNIT ENERGY   kcal                                                              
ENERGY        -137.756318                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_CsCl_opt                                                            
REMARK .bgf-file generated by xtob-script                                       
RUTYPE MAXIT     1                                                              
CRYSTX     2.67500    2.67500    2.67500   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.26292   0.26292   0.26292    O   0 0  0.00000
HETATM     2 Zn                  1.60042   1.60042   1.60042    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2                    
UNIT ENERGY   kcal                                                              
ENERGY        -136.663549                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_CsCl_100                                                            
REMARK .bgf-file generated by xtob-script                                       
RUTYPE MAXIT     1                                                              
CRYSTX     2.67500    2.67500    2.67500   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.26292   0.26292   0.26292    O   0 0  0.00000
HETATM     2 Zn                  1.60042   1.60042   1.60042    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2                    
UNIT ENERGY   kcal                                                              
ENERGY        -136.663549                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_CsCl_102_8                                                          
REMARK .bgf-file generated by xtob-script                                       
RUTYPE MAXIT     1                                                              
CRYSTX     2.70000    2.70000    2.70000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.26538   0.26538   0.26538    O   0 0  0.00000
HETATM     2 Zn                  1.61538   1.61538   1.61538    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2                    
UNIT ENERGY   kcal                                                              
ENERGY        -135.151178                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_CsCl_114_7                                                          
REMARK .bgf-file generated by xtob-script                                       
RUTYPE MAXIT     1                                                              
CRYSTX     2.80000    2.80000    2.80000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.27520   0.27520   0.27520    O   0 0  0.00000
HETATM     2 Zn                  1.67520   1.67520   1.67520    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1                                                                    
CONECT     2     0     2     0     2     0     2     0     2     0     2     0  
CONECT     2                                                                    
UNIT ENERGY   kcal                                                              
ENERGY        -126.851544                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_CsCl_120_9                                                          
REMARK .bgf-file generated by xtob-script                                       
RUTYPE MAXIT     1                                                              
CRYSTX     2.85000    2.85000    2.85000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.28012   0.28012   0.28012    O   0 0  0.00000
HETATM     2 Zn                  1.70512   1.70512   1.70512    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1                                                                    
CONECT     2     0     2     0     2     0     2     0     2     0     2     0  
CONECT     2                                                                    
UNIT ENERGY   kcal                                                              
ENERGY        -122.200799                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_CsCl_134_1                                                          
REMARK .bgf-file generated by xtob-script                                       
RUTYPE MAXIT     1                                                              
CRYSTX     2.95000    2.95000    2.95000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.28995   0.28995   0.28995    O   0 0  0.00000
HETATM     2 Zn                  1.76495   1.76495   1.76495    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1                                                                    
CONECT     2                                                                    
UNIT ENERGY   kcal                                                              
ENERGY        -112.619310                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_CsCl_144_6                                                          
REMARK .bgf-file generated by xtob-script                                       
RUTYPE MAXIT     1                                                              
CRYSTX     3.02500    3.02500    3.02500   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.29732   0.29732   0.29732    O   0 0  0.00000
HETATM     2 Zn                  1.80982   1.80982   1.80982    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1                                                                    
CONECT     2                                                                    
UNIT ENERGY   kcal                                                              
ENERGY        -105.900024                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP O2_min                                                                   
REMARK BGF file created by Cerius2                                              
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  39.37766  39.99696  39.99773    O   4 0  0.00000
HETATM     2 O                  40.62234  40.00304  40.00227    O   4 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2                                                              
CONECT     2     1                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -129.111224                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP bcc_opt                                                                  
REMARK BGF file created by Cerius2                                              
CRYSTX     3.05600    3.05600    3.05600   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.76398   0.76401   0.76402    Zn  6 0  0.00000
HETATM     2 Zn                  2.29202   2.29199   2.29198    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1                    
UNIT ENERGY   kcal                                                              
ENERGY         -57.687127                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP bcc1                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     2.62074    2.62074    2.62074   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.65518   0.65518   0.65518    Zn  6 0  0.00000
HETATM     2 Zn                  1.96556   1.96556   1.96556    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2     0     1     0  
CONECT     1     0     1     0     1     0     1     0     1                    
CONECT     2     1     1     1     1     1     1     1     1     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2                    
UNIT ENERGY   kcal                                                              
ENERGY          32.412628                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP bcc2                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     2.71442    2.71442    2.71442   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.67861   0.67861   0.67861    Zn  6 0  0.00000
HETATM     2 Zn                  2.03581   2.03582   2.03581    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2     0     1     0  
CONECT     1     0     1     0     1     0     1     0     1                    
CONECT     2     1     1     1     1     1     1     1     1     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2                    
UNIT ENERGY   kcal                                                              
ENERGY          -8.106078                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP bcc3                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     2.80204    2.80204    2.80204   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.70051   0.70051   0.70051    Zn  6 0  0.00000
HETATM     2 Zn                  2.10153   2.10153   2.10153    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2     0     1     0  
CONECT     1     0     1     0     1     0     1     0     1                    
CONECT     2     1     1     1     1     1     1     1     1     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2                    
UNIT ENERGY   kcal                                                              
ENERGY         -32.465589                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP bcc4                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     2.88450    2.88450    2.88450   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.72113   0.72112   0.72113    Zn  6 0  0.00000
HETATM     2 Zn                  2.16338   2.16338   2.16338    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2     0     1     0  
CONECT     1     0     1     0     1     0     1     0     1                    
CONECT     2     1     1     1     1     1     1     1     1     0     2     0  
CONECT     2     0     2     0     2     0     2     0     2                    
UNIT ENERGY   kcal                                                              
ENERGY         -46.514716                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP bcc5                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     2.96250    2.96250    2.96250   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.74062   0.74062   0.74062    Zn  6 0  0.00000
HETATM     2 Zn                  2.22187   2.22187   2.22187    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1                    
UNIT ENERGY   kcal                                                              
ENERGY         -53.973956                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP bcc6                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.03659    3.03659    3.03659   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.75914   0.75914   0.75914    Zn  6 0  0.00000
HETATM     2 Zn                  2.27745   2.27745   2.27745    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1                    
UNIT ENERGY   kcal                                                              
ENERGY         -57.283564                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP bcc7                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.07232    3.07232    3.07232   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.76808   0.76808   0.76808    Zn  6 0  0.00000
HETATM     2 Zn                  2.30424   2.30424   2.30424    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1                    
UNIT ENERGY   kcal                                                              
ENERGY         -57.903351                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP bcc8                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.09336    3.09336    3.09336   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.77333   0.77333   0.77333    Zn  6 0  0.00000
HETATM     2 Zn                  2.32003   2.32003   2.32003    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1                    
UNIT ENERGY   kcal                                                              
ENERGY         -58.032450                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP bcc9                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.10723    3.10723    3.10723   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.77680   0.77680   0.77681    Zn  6 0  0.00000
HETATM     2 Zn                  2.33042   2.33042   2.33042    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1                    
UNIT ENERGY   kcal                                                              
ENERGY         -58.033945                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP bcc10                                                                    
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.12098    3.12098    3.12098   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.78024   0.78024   0.78024    Zn  6 0  0.00000
HETATM     2 Zn                  2.34074   2.34074   2.34074    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1                    
UNIT ENERGY   kcal                                                              
ENERGY         -57.975939                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP bcc11                                                                    
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.14114    3.14114    3.14114   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.78529   0.78529   0.78529    Zn  6 0  0.00000
HETATM     2 Zn                  2.35586   2.35586   2.35586    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1                    
UNIT ENERGY   kcal                                                              
ENERGY         -57.794068                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP bcc12                                                                    
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.17480    3.17480    3.17480   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.79370   0.79370   0.79370    Zn  6 0  0.00000
HETATM     2 Zn                  2.38110   2.38110   2.38110    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1                    
UNIT ENERGY   kcal                                                              
ENERGY         -57.270332                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP bcc13                                                                    
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.23996    3.23996    3.23996   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.80999   0.80999   0.80999    Zn  6 0  0.00000
HETATM     2 Zn                  2.42997   2.42997   2.42997    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     2     2     2     2                    
CONECT     2     1     1     1     1     1     1     1     1                    
UNIT ENERGY   kcal                                                              
ENERGY         -55.689253                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP fcc_opt                                                                  
REMARK BGF file created by Cerius2                                              
CRYSTX     3.86088    3.86088    3.86088   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.96495   0.96547   0.96547    Zn  6 0  0.00000
HETATM     2 Zn                  0.96495   2.89541   2.89541    Zn  6 0  0.00000
HETATM     3 Zn                  2.89593   0.96546   2.89541    Zn  6 0  0.00000
HETATM     4 Zn                  2.89593   2.89541   0.96546    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     2     1     1     1     1     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     3     1     1     1     1     2     2     2     2     4     4     4  
CONECT     4                                                                    
CONECT     4     1     1     1     1     2     2     2     2     3     3     3  
CONECT     3                                                                    
UNIT ENERGY   kcal                                                              
ENERGY        -123.820396                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP fcc1                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.30193    3.30193    3.30193   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.82548   0.82548   0.82548    Zn  6 0  0.00000
HETATM     2 Zn                  0.82548   2.47645   2.47645    Zn  6 0  0.00000
HETATM     3 Zn                  2.47645   0.82548   2.47645    Zn  6 0  0.00000
HETATM     4 Zn                  2.47645   2.47645   0.82548    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     2     1     1     1     1     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     3     1     1     1     1     2     2     2     2     4     4     4  
CONECT     4                                                                    
CONECT     4     1     1     1     1     2     2     2     2     3     3     3  
CONECT     3                                                                    
UNIT ENERGY   kcal                                                              
ENERGY          65.497542                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP fcc2                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.41995    3.41995    3.41995   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.85498   0.85498   0.85498    Zn  6 0  0.00000
HETATM     2 Zn                  0.85498   2.56496   2.56497    Zn  6 0  0.00000
HETATM     3 Zn                  2.56496   0.85498   2.56497    Zn  6 0  0.00000
HETATM     4 Zn                  2.56496   2.56496   0.85498    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     2     1     1     1     1     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     3     1     1     1     1     2     2     2     2     4     4     4  
CONECT     4                                                                    
CONECT     4     1     1     1     1     2     2     2     2     3     3     3  
CONECT     3                                                                    
UNIT ENERGY   kcal                                                              
ENERGY         -18.512967                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP fcc3                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.53035    3.53035    3.53035   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.88259   0.88259   0.88258    Zn  6 0  0.00000
HETATM     2 Zn                  0.88259   2.64776   2.64776    Zn  6 0  0.00000
HETATM     3 Zn                  2.64776   0.88259   2.64777    Zn  6 0  0.00000
HETATM     4 Zn                  2.64776   2.64776   0.88258    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     2     1     1     1     1     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     3     1     1     1     1     2     2     2     2     4     4     4  
CONECT     4                                                                    
CONECT     4     1     1     1     1     2     2     2     2     3     3     3  
CONECT     3                                                                    
UNIT ENERGY   kcal                                                              
ENERGY         -70.031438                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP fcc4                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.63424    3.63424    3.63424   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.90856   0.90856   0.90856    Zn  6 0  0.00000
HETATM     2 Zn                  0.90856   2.72568   2.72568    Zn  6 0  0.00000
HETATM     3 Zn                  2.72568   0.90856   2.72568    Zn  6 0  0.00000
HETATM     4 Zn                  2.72568   2.72568   0.90856    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     2     1     1     1     1     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     3     1     1     1     1     2     2     2     2     4     4     4  
CONECT     4                                                                    
CONECT     4     1     1     1     1     2     2     2     2     3     3     3  
CONECT     3                                                                    
UNIT ENERGY   kcal                                                              
ENERGY        -100.156896                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP fcc5                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.73251    3.73251    3.73251   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.93312   0.93312   0.93312    Zn  6 0  0.00000
HETATM     2 Zn                  0.93312   2.79939   2.79939    Zn  6 0  0.00000
HETATM     3 Zn                  2.79939   0.93312   2.79939    Zn  6 0  0.00000
HETATM     4 Zn                  2.79939   2.79939   0.93312    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     2     1     1     1     1     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     3     1     1     1     1     2     2     2     2     4     4     4  
CONECT     4                                                                    
CONECT     4     1     1     1     1     2     2     2     2     3     3     3  
CONECT     3                                                                    
UNIT ENERGY   kcal                                                              
ENERGY        -116.153242                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP fcc6                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.82586    3.82586    3.82586   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.95646   0.95646   0.95646    Zn  6 0  0.00000
HETATM     2 Zn                  0.95646   2.86940   2.86940    Zn  6 0  0.00000
HETATM     3 Zn                  2.86940   0.95646   2.86940    Zn  6 0  0.00000
HETATM     4 Zn                  2.86940   2.86940   0.95646    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     2     1     1     1     1     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     3     1     1     1     1     2     2     2     2     4     4     4  
CONECT     4                                                                    
CONECT     4     1     1     1     1     2     2     2     2     3     3     3  
CONECT     3                                                                    
UNIT ENERGY   kcal                                                              
ENERGY        -122.920546                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP fcc7                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.87088    3.87088    3.87088   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.96772   0.96772   0.96772    Zn  6 0  0.00000
HETATM     2 Zn                  0.96772   2.90316   2.90316    Zn  6 0  0.00000
HETATM     3 Zn                  2.90316   0.96772   2.90316    Zn  6 0  0.00000
HETATM     4 Zn                  2.90316   2.90316   0.96772    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     2     1     1     1     1     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     3     1     1     1     1     2     2     2     2     4     4     4  
CONECT     4                                                                    
CONECT     4     1     1     1     1     2     2     2     2     3     3     3  
CONECT     3                                                                    
UNIT ENERGY   kcal                                                              
ENERGY        -123.940066                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP fcc8                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.89739    3.89739    3.89739   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.97435   0.97435   0.97435    Zn  6 0  0.00000
HETATM     2 Zn                  0.97435   2.92305   2.92305    Zn  6 0  0.00000
HETATM     3 Zn                  2.92305   0.97435   2.92304    Zn  6 0  0.00000
HETATM     4 Zn                  2.92305   2.92305   0.97435    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     2     1     1     1     1     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     3     1     1     1     1     2     2     2     2     4     4     4  
CONECT     4                                                                    
CONECT     4     1     1     1     1     2     2     2     2     3     3     3  
CONECT     3                                                                    
UNIT ENERGY   kcal                                                              
ENERGY        -123.988918                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP fcc9                                                                     
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.91487    3.91487    3.91487   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.97872   0.97872   0.97872    Zn  6 0  0.00000
HETATM     2 Zn                  0.97872   2.93616   2.93616    Zn  6 0  0.00000
HETATM     3 Zn                  2.93616   0.97872   2.93615    Zn  6 0  0.00000
HETATM     4 Zn                  2.93616   2.93616   0.97872    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     2     1     1     1     1     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     3     1     1     1     1     2     2     2     2     4     4     4  
CONECT     4                                                                    
CONECT     4     1     1     1     1     2     2     2     2     3     3     3  
CONECT     3                                                                    
UNIT ENERGY   kcal                                                              
ENERGY        -123.824166                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP fcc10                                                                    
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.93219    3.93219    3.93219   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.98305   0.98305   0.98304    Zn  6 0  0.00000
HETATM     2 Zn                  0.98305   2.94914   2.94914    Zn  6 0  0.00000
HETATM     3 Zn                  2.94914   0.98305   2.94914    Zn  6 0  0.00000
HETATM     4 Zn                  2.94914   2.94914   0.98305    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     2     1     1     1     1     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     3     1     1     1     1     2     2     2     2     4     4     4  
CONECT     4                                                                    
CONECT     4     1     1     1     1     2     2     2     2     3     3     3  
CONECT     3                                                                    
UNIT ENERGY   kcal                                                              
ENERGY        -123.520315                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP fcc11                                                                    
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     3.95789    3.95789    3.95789   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  0.98947   0.98947   0.98947    Zn  6 0  0.00000
HETATM     2 Zn                  0.98947   2.96842   2.96842    Zn  6 0  0.00000
HETATM     3 Zn                  2.96842   0.98947   2.96842    Zn  6 0  0.00000
HETATM     4 Zn                  2.96842   2.96842   0.98947    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     2     1     1     1     1     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     3     1     1     1     1     2     2     2     2     4     4     4  
CONECT     4                                                                    
CONECT     4     1     1     1     1     2     2     2     2     3     3     3  
CONECT     3                                                                    
UNIT ENERGY   kcal                                                              
ENERGY        -122.842052                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP fcc12                                                                    
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     4.00000    4.00000    4.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.00000   1.00000   0.99999    Zn  6 0  0.00000
HETATM     2 Zn                  1.00000   3.00000   3.00000    Zn  6 0  0.00000
HETATM     3 Zn                  3.00000   1.00000   3.00000    Zn  6 0  0.00000
HETATM     4 Zn                  3.00000   3.00000   1.00000    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     2     1     1     1     1     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     3     1     1     1     1     2     2     2     2     4     4     4  
CONECT     4                                                                    
CONECT     4     1     1     1     1     2     2     2     2     3     3     3  
CONECT     3                                                                    
UNIT ENERGY   kcal                                                              
ENERGY        -121.208054                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP fcc13                                                                    
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     4.08165    4.08165    4.08165   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.02041   1.02041   1.02041    Zn  6 0  0.00000
HETATM     2 Zn                  1.02041   3.06124   3.06124    Zn  6 0  0.00000
HETATM     3 Zn                  3.06124   1.02041   3.06124    Zn  6 0  0.00000
HETATM     4 Zn                  3.06124   3.06124   1.02041    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     2     1     1     1     1     3     3     3     3     4     4     4  
CONECT     4                                                                    
CONECT     3     1     1     1     1     2     2     2     2     4     4     4  
CONECT     4                                                                    
CONECT     4     1     1     1     1     2     2     2     2     3     3     3  
CONECT     3                                                                    
UNIT ENERGY   kcal                                                              
ENERGY        -116.672386                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP sc_opt                                                                   
REMARK BGF file created by Cerius2                                              
CRYSTX     2.70592    2.70592    2.70592   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.35296   1.35296   1.35296    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     0     1     0     1     0     1     0     1     0     1     0  
CONECT     1                                                                    
UNIT ENERGY   kcal                                                              
ENERGY         -24.879288                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP sc3                                                                      
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     2.22398    2.22398    2.22398   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.11199   1.11199   1.11199    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     0     1     0     1     0     1     0     1     0     1     0  
CONECT     1                                                                    
UNIT ENERGY   kcal                                                              
ENERGY          17.504061                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP sc4                                                                      
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     2.28943    2.28943    2.28943   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.14471   1.14471   1.14471    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     0     1     0     1     0     1     0     1     0     1     0  
CONECT     1                                                                    
UNIT ENERGY   kcal                                                              
ENERGY           4.749008                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP sc5                                                                      
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     2.35134    2.35134    2.35134   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.17567   1.17567   1.17567    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     0     1     0     1     0     1     0     1     0     1     0  
CONECT     1                                                                    
UNIT ENERGY   kcal                                                              
ENERGY          -4.509936                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP sc6                                                                      
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     2.41014    2.41014    2.41014   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.20507   1.20507   1.20507    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     0     1     0     1     0     1     0     1     0     1     0  
CONECT     1                                                                    
UNIT ENERGY   kcal                                                              
ENERGY         -11.236199                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP sc7                                                                      
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     2.46621    2.46621    2.46621   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.23310   1.23310   1.23310    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     0     1     0     1     0     1     0     1     0     1     0  
CONECT     1                                                                    
UNIT ENERGY   kcal                                                              
ENERGY         -16.084048                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP sc8                                                                      
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     2.51984    2.51984    2.51984   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.25992   1.25992   1.25992    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     0     1     0     1     0     1     0     1     0     1     0  
CONECT     1                                                                    
UNIT ENERGY   kcal                                                              
ENERGY         -19.514312                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP sc9                                                                      
REMARK BGF file created by Cerius2                                              
RUTYPE MAXIT     1                                                              
CRYSTX     2.57128    2.57128    2.57128   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.28564   1.28564   1.28564    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     0     1     0     1     0     1     0     1     0     1     0  
CONECT     1                                                                    
UNIT ENERGY   kcal                                                              
ENERGY         -21.873808                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP sc10                                                                     
REMARK BGF file created by Cerius2                                              
CRYSTX     2.62074    2.62074    2.62074   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.31037   1.31037   1.31037    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     0     1     0     1     0     1     0     1     0     1     0  
CONECT     1                                                                    
UNIT ENERGY   kcal                                                              
ENERGY         -23.433330                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP sc11                                                                     
REMARK BGF file created by Cerius2                                              
CRYSTX     2.64479    2.64479    2.64479   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.32239   1.32239   1.32239    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     0     1     0     1     0     1     0     1     0     1     0  
CONECT     1                                                                    
UNIT ENERGY   kcal                                                              
ENERGY         -23.982028                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP sc12                                                                     
REMARK BGF file created by Cerius2                                              
CRYSTX     2.66840    2.66840    2.66840   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.33420   1.33420   1.33420    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     0     1     0     1     0     1     0     1     0     1     0  
CONECT     1                                                                    
UNIT ENERGY   kcal                                                              
ENERGY         -24.406676                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP sc13                                                                     
REMARK BGF file created by Cerius2                                              
CRYSTX     2.71442    2.71442    2.71442   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.35721   1.35721   1.35721    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     0     1     0     1     0     1     0     1     0     1     0  
CONECT     1                                                                    
UNIT ENERGY   kcal                                                              
ENERGY         -24.955270                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP sc14                                                                     
REMARK BGF file created by Cerius2                                              
CRYSTX     2.75892    2.75892    2.75892   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.37946   1.37946   1.37946    Zn  6 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     0     1     0     1     0     1     0     1     0     1     0  
CONECT     1                                                                    
UNIT ENERGY   kcal                                                              
ENERGY         -25.179432                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_w_hcp_85_4                                                          
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.10000    3.10000    5.02500   90.00000   90.00000  120.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.09678   2.32921   0.88317    Zn  0 0  0.00000
HETATM     2 Zn                  2.00317   0.76984   3.39748    Zn  0 0  0.00000
HETATM     3 O                   1.10916   2.32379   2.77659    O   0 0  0.00000
HETATM     4 O                   1.99106   0.78010   5.29069    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     4     4     4                                            
CONECT     2     3     3     3     4                                            
CONECT     3     1     2     2     2                                            
CONECT     4     1     1     1     2                                            
UNIT ENERGY   kcal                                                              
ENERGY        -345.927417                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_w_hcp_90_0                                                          
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.17500    3.17500    5.05000   90.00000   90.00000  120.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.12284   2.37542   0.88482    Zn  0 0  0.00000
HETATM     2 Zn                  2.05080   0.79902   3.40750    Zn  0 0  0.00000
HETATM     3 O                   1.13720   2.38700   2.81233    O   0 0  0.00000
HETATM     4 O                   2.04340   0.79028   5.33444    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     4     4     4                                            
CONECT     2     3     3     3     4                                            
CONECT     3     1     2     2     2                                            
CONECT     4     1     1     1     2                                            
UNIT ENERGY   kcal                                                              
ENERGY        -353.591395                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_w_hcp_95_1                                                          
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.22500    3.22500    5.17500   90.00000   90.00000  120.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.14572   2.42131   0.91064    Zn  0 0  0.00000
HETATM     2 Zn                  2.07881   0.80362   3.49432    Zn  0 0  0.00000
HETATM     3 O                   1.14448   2.41566   2.86906    O   0 0  0.00000
HETATM     4 O                   2.08242   0.80965   5.45322    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     4     4     4                                            
CONECT     2     3     3     3     4                                            
CONECT     3     1     2     2     2                                            
CONECT     4     1     1     1     2                                            
UNIT ENERGY   kcal                                                              
ENERGY        -358.468985                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_w_hcp_97_5                                                          
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.25000    3.25000    5.22500   90.00000   90.00000  120.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.14667   2.42792   0.91998    Zn  0 0  0.00000
HETATM     2 Zn                  2.10422   0.82130   3.52916    Zn  0 0  0.00000
HETATM     3 O                   1.16089   2.44749   2.89420    O   0 0  0.00000
HETATM     4 O                   2.08552   0.80567   5.50180    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     4     4     4                                            
CONECT     2     3     3     3     4                                            
CONECT     3     1     2     2     2                                            
CONECT     4     1     1     1     2                                            
UNIT ENERGY   kcal                                                              
ENERGY        -359.494808                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_w_hcp_opt                                                           
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.29194    3.29194    5.30254   90.00000   90.00000  120.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.16699   2.46094   0.92980    Zn  0 0  0.00000
HETATM     2 Zn                  2.12556   0.83097   3.58086    Zn  0 0  0.00000
HETATM     3 O                   1.17275   2.47552   2.94365    O   0 0  0.00000
HETATM     4 O                   2.11666   0.81653   5.59542    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     4     4     4                                            
CONECT     2     3     3     3     4                                            
CONECT     3     1     2     2     2                                            
CONECT     4     1     1     1     2                                            
UNIT ENERGY   kcal                                                              
ENERGY        -359.840746                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_w_hcp_100                                                           
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.27500    3.27500    5.27500   90.00000   90.00000  120.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.16582   2.46756   0.92946    Zn  0 0  0.00000
HETATM     2 Zn                  2.10989   0.80725   3.56047    Zn  0 0  0.00000
HETATM     3 O                   1.16252   2.45096   2.92628    O   0 0  0.00000
HETATM     4 O                   2.10959   0.82483   5.55739    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     4     4     4                                            
CONECT     2     3     3     3     4                                            
CONECT     3     1     2     2     2                                            
CONECT     4     1     1     1     2                                            
UNIT ENERGY   kcal                                                              
ENERGY        -359.887312                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_w_hcp_102_5                                                         
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.30000    3.30000    5.32500   90.00000   90.00000  120.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.17054   2.48788   0.93584    Zn  0 0  0.00000
HETATM     2 Zn                  2.13012   0.81258   3.59441    Zn  0 0  0.00000
HETATM     3 O                   1.17298   2.46358   2.95594    O   0 0  0.00000
HETATM     4 O                   2.12430   0.83455   5.61730    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     4     4     4                                            
CONECT     2     3     3     3     4                                            
CONECT     3     1     2     2     2                                            
CONECT     4     1     1     1     2                                            
UNIT ENERGY   kcal                                                              
ENERGY        -359.590553                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_w_hcp_105_0                                                         
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.32500    3.32500    5.37500   90.00000   90.00000  120.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.17743   2.49062   0.94160    Zn  0 0  0.00000
HETATM     2 Zn                  2.14814   0.83349   3.63236    Zn  0 0  0.00000
HETATM     3 O                   1.18826   2.49740   2.98030    O   0 0  0.00000
HETATM     4 O                   2.13438   0.83126   5.66867    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     4     4     4                                            
CONECT     2     3     3     3     4                                            
CONECT     3     1     2     2     2                                            
CONECT     4     1     1     1     2                                            
UNIT ENERGY   kcal                                                              
ENERGY        -358.722931                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_w_hcp_110_2                                                         
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.37500    3.37500    5.47500   90.00000   90.00000  120.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.20097   2.53087   0.96506    Zn  0 0  0.00000
HETATM     2 Zn                  2.17658   0.84473   3.69569    Zn  0 0  0.00000
HETATM     3 O                   1.19325   2.52933   3.03500    O   0 0  0.00000
HETATM     4 O                   2.17128   0.84326   5.76790    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     4     4     4                                            
CONECT     2     3     3     3     4                                            
CONECT     3     1     2     2     2                                            
CONECT     4     1     1     1     2                                            
UNIT ENERGY   kcal                                                              
ENERGY        -355.671388                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_w_hcp_115_7                                                         
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.45000    3.45000    5.50000   90.00000   90.00000  120.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.22660   2.58577   0.95937    Zn  0 0  0.00000
HETATM     2 Zn                  2.22238   0.86594   3.71665    Zn  0 0  0.00000
HETATM     3 O                   1.22751   2.58525   3.06409    O   0 0  0.00000
HETATM     4 O                   2.22661   0.85777   5.80363    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     4     4     4                                            
CONECT     2     3     3     3     4                                            
CONECT     3     1     2     2     2                                            
CONECT     4     1     1     1     2                                            
UNIT ENERGY   kcal                                                              
ENERGY        -350.895101                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_w_hcp_120_1                                                         
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.47500    3.47500    5.62500   90.00000   90.00000  120.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                  1.23837   2.61333   0.98788    Zn  0 0  0.00000
HETATM     2 Zn                  2.23732   0.86137   3.79923    Zn  0 0  0.00000
HETATM     3 O                   1.23199   2.60362   3.11386    O   0 0  0.00000
HETATM     4 O                   2.24016   0.87258   5.93572    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     4     4     4                                            
CONECT     2     3     3     3     4                                            
CONECT     3     1     2     2     2                                            
CONECT     4     1     1     1     2                                            
UNIT ENERGY   kcal                                                              
ENERGY        -346.019380                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_Z_fcc_80_3                                                          
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.02288    3.02288    3.02288   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   1.01569   0.81035   3.31999    O   0 0  0.00000
HETATM     2 Zn                  1.63273   1.68298   1.80855    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2                                            
CONECT     2     1     1     1     1                                            
UNIT ENERGY   kcal                                                              
ENERGY        -165.949657                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_Z_fcc_84_6                                                          
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.07591    3.07591    3.07591   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   1.03351   0.82456   3.37824    O   0 0  0.00000
HETATM     2 Zn                  1.66138   1.71250   1.84028    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2                                            
CONECT     2     1     1     1     1                                            
UNIT ENERGY   kcal                                                              
ENERGY        -171.844302                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_Z_fcc_90_5                                                          
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.14663    3.14663    3.14663   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   1.05727   0.84352   3.45591    O   0 0  0.00000
HETATM     2 Zn                  1.69957   1.75187   1.88259    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2                                            
CONECT     2     1     1     1     1                                            
UNIT ENERGY   kcal                                                              
ENERGY        -176.525147                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_Z_fcc_95_2                                                          
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.19966    3.19966    3.19966   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   1.07509   0.85774   3.51415    O   0 0  0.00000
HETATM     2 Zn                  1.72822   1.78140   1.91432    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2                                            
CONECT     2     1     1     1     1                                            
UNIT ENERGY   kcal                                                              
ENERGY        -178.226413                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_Z_fcc_98_4                                                          
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.23501    3.23501    3.23501   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   1.08975   0.86719   3.55399    O   0 0  0.00000
HETATM     2 Zn                  1.74663   1.80109   1.93522    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2                                            
CONECT     2     1     1     1     1                                            
UNIT ENERGY   kcal                                                              
ENERGY        -178.671609                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_Z_fcc_100                                                           
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.25269    3.25269    3.25269   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   1.09291   0.87195   3.57239    O   0 0  0.00000
HETATM     2 Zn                  1.75686   1.81092   1.94604    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2                                            
CONECT     2     1     1     1     1                                            
UNIT ENERGY   kcal                                                              
ENERGY        -178.752594                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_Z_fcc_opt                                                           
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.26498    3.26498    3.26498   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   1.09704   0.87531   3.58540    O   0 0  0.00000
HETATM     2 Zn                  1.76350   1.81775   1.95352    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2                                            
CONECT     2     1     1     1     1                                            
UNIT ENERGY   kcal                                                              
ENERGY        -178.718942                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_Z_fcc_103_3                                                         
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.28805    3.28805    3.28805   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   1.10479   0.88143   3.61123    O   0 0  0.00000
HETATM     2 Zn                  1.77596   1.83061   1.96720    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2                                            
CONECT     2     1     1     1     1                                            
UNIT ENERGY   kcal                                                              
ENERGY        -178.548510                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_Z_fcc_105_0                                                         
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.30572    3.30572    3.30572   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   1.11072   0.88617   3.63063    O   0 0  0.00000
HETATM     2 Zn                  1.78550   1.84045   1.97777    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2                                            
CONECT     2     1     1     1     1                                            
UNIT ENERGY   kcal                                                              
ENERGY        -178.312392                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_Z_fcc_110_1                                                         
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.35876    3.35876    3.35876   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   1.12855   0.90039   3.68888    O   0 0  0.00000
HETATM     2 Zn                  1.81415   1.86998   2.00950    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2                                            
CONECT     2     1     1     1     1                                            
UNIT ENERGY   kcal                                                              
ENERGY        -177.097004                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_Z_fcc_115_4                                                         
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.41179    3.41179    3.41179   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   1.14637   0.91460   3.74713    O   0 0  0.00000
HETATM     2 Zn                  1.84280   1.89950   2.04123    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2                                            
CONECT     2     1     1     1     1                                            
UNIT ENERGY   kcal                                                              
ENERGY        -175.154560                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_Z_fcc_120_9                                                         
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.46482    3.46482    3.46482   60.00000   60.00000   60.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   1.16419   0.92882   3.80537    O   0 0  0.00000
HETATM     2 Zn                  1.87144   1.92903   2.07296    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2                                            
CONECT     2     1     1     1     1                                            
UNIT ENERGY   kcal                                                              
ENERGY        -172.463911                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  OH                                                                      
REMARK  B3LYP 6-311+G*                                                          
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  40.00021  40.00046  39.94506    O   1 1  0.00000
HETATM     2 H                  39.99663  39.99271  40.87197    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2                                                              
CONECT     2     1                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -129.756510                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH                                                                    
REMARK  B3LYP 6-311+G* - doublet state                                          
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.04420  40.01280  39.59561    Zn  1 1  0.00000
HETATM     2 O                  39.79072  39.92773  41.52320    O   1 1  0.00000
HETATM     3 H                  40.45404  40.31682  42.05690    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2                                                              
CONECT     2     1     3                                                        
CONECT     3     2                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -185.971337                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_opt2                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.93692  40.03315  40.00036    Zn  1 1  0.00000
HETATM     2 O                  40.07287  39.93907  41.92630    O   1 1  0.00000
HETATM     3 O                  40.09721  39.94650  38.06944    O   1 1  0.00000
HETATM     4 H                  40.77165  40.40590  42.33367    H   1 1  0.00000
HETATM     5 H                  40.62092  39.25951  37.71021    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -372.476082                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_opt                                                               
REMARK  B3LYP 6-311+G* - singlet state                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   2   4  110.00    0.00  1.0000 0.000000                   
ANGLE RESTRAINT    1   3   5  110.00    0.00  1.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.93027  40.03139  39.99929    Zn  1 1  0.00000
HETATM     2 O                  40.08645  39.93510  41.92378    O   1 1  0.00000
HETATM     3 O                  40.11847  39.96515  38.07771    O   1 1  0.00000
HETATM     4 H                  40.81433  40.36388  42.32772    H   1 1  0.00000
HETATM     5 H                  40.45622  39.18332  37.69435    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -372.526389                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH3                                                                   
REMARK  B3LYP 6-311+G* - singlet state                                          
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.99834  39.98503  39.94989    Zn  1 1  0.00000
HETATM     2 O                  40.37196  39.90971  41.89059    O   1 1  0.00000
HETATM     3 O                  41.31303  39.19693  38.73406    O   1 1  0.00000
HETATM     4 O                  38.31703  40.91967  39.52256    O   1 1  0.00000
HETATM     5 H                  39.63261  39.90537  42.46001    H   1 1  0.00000
HETATM     6 H                  42.07447  38.81522  39.11374    H   1 1  0.00000
HETATM     7 H                  38.36865  41.83252  39.34020    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3     4                                                  
CONECT     2     1     5                                                        
CONECT     3     1     6                                                        
CONECT     4     1     7                                                        
CONECT     5     2                                                              
CONECT     6     3                                                              
CONECT     7     4                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -539.578716                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH4                                                                   
REMARK  B3LYP 6-311+G* - triplet state                                          
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.99706  40.01442  39.99333    Zn  1 1  0.00000
HETATM     2 O                  40.29527  40.00103  42.03341    O   1 1  0.00000
HETATM     3 O                  41.83358  39.70798  39.13160    O   1 1  0.00000
HETATM     4 O                  38.88143  38.47112  39.21859    O   1 1  0.00000
HETATM     5 O                  38.99826  41.77060  39.64037    O   1 1  0.00000
HETATM     6 H                  39.87102  40.68342  42.49806    H   1 1  0.00000
HETATM     7 H                  42.54679  39.63171  39.72288    H   1 1  0.00000
HETATM     8 H                  39.36637  37.81464  38.77065    H   1 1  0.00000
HETATM     9 H                  38.27043  41.71726  39.06088    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3     4     5                                            
CONECT     2     1     6                                                        
CONECT     3     1     7                                                        
CONECT     4     1     8                                                        
CONECT     5     1     9                                                        
CONECT     6     2                                                              
CONECT     7     3                                                              
CONECT     8     4                                                              
CONECT     9     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -702.029133                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_175                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  175.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.96628  40.00369  39.99766    Zn  1 1  0.00000
HETATM     2 O                  39.89504  39.90918  41.92686    O   1 1  0.00000
HETATM     3 O                  40.20447  40.07686  38.07990    O   1 1  0.00000
HETATM     4 H                  40.12289  40.67934  42.40530    H   1 1  0.00000
HETATM     5 H                  40.48492  39.30320  37.63874    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -372.427405                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_170                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  170.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.93698  40.00768  39.99483    Zn  1 1  0.00000
HETATM     2 O                  39.93812  39.95780  41.92496    O   1 1  0.00000
HETATM     3 O                  40.26880  40.01379  38.09032    O   1 1  0.00000
HETATM     4 H                  40.20582  40.72464  42.38653    H   1 1  0.00000
HETATM     5 H                  40.59847  39.22845  37.70609    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -372.553867                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_165                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  165.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.90757  40.00329  39.99287    Zn  1 1  0.00000
HETATM     2 O                  40.02319  40.01835  41.92329    O   1 1  0.00000
HETATM     3 O                  40.29472  39.96430  38.09932    O   1 1  0.00000
HETATM     4 H                  40.19168  40.83890  42.33723    H   1 1  0.00000
HETATM     5 H                  40.75799  39.22318  37.76665    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -372.456953                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_160                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  160.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.87315  39.99918  39.98774    Zn  1 1  0.00000
HETATM     2 O                  40.02413  40.10401  41.91422    O   1 1  0.00000
HETATM     3 O                  40.39102  39.89980  38.12589    O   1 1  0.00000
HETATM     4 H                  40.61315  40.73230  42.27561    H   1 1  0.00000
HETATM     5 H                  41.02663  39.26002  37.88274    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -372.204996                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_155                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  155.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.85659  39.98183  39.98462    Zn  1 1  0.00000
HETATM     2 O                  39.99395  40.31621  41.88990    O   1 1  0.00000
HETATM     3 O                  40.54427  39.74830  38.19034    O   1 1  0.00000
HETATM     4 H                  40.82654  40.58683  42.21739    H   1 1  0.00000
HETATM     5 H                  39.93360  39.56838  37.50644    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -371.378157                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_150                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  150.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.81975  39.99919  39.98337    Zn  1 1  0.00000
HETATM     2 O                  40.11657  40.26609  41.88238    O   1 1  0.00000
HETATM     3 O                  40.52366  39.75632  38.18435    O   1 1  0.00000
HETATM     4 H                  40.83359  40.81270  42.12669    H   1 1  0.00000
HETATM     5 H                  40.69726  38.88422  37.89255    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -370.889804                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_145                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  145.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.78605  40.01253  39.97919    Zn  1 1  0.00000
HETATM     2 O                  40.21713  40.32648  41.84982    O   1 1  0.00000
HETATM     3 O                  40.51739  39.63863  38.21792    O   1 1  0.00000
HETATM     4 H                  40.85204  39.76679  42.24348    H   1 1  0.00000
HETATM     5 H                  41.36868  39.97376  38.03122    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -370.217544                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_140                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  140.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.75464  39.98461  39.98129    Zn  1 1  0.00000
HETATM     2 O                  40.25836  40.28744  41.83589    O   1 1  0.00000
HETATM     3 O                  40.57646  39.76126  38.22823    O   1 1  0.00000
HETATM     4 H                  41.15586  40.49223  41.99998    H   1 1  0.00000
HETATM     5 H                  41.51093  39.73298  38.19638    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -369.239986                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_135                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  135.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.72947  40.01803  39.97001    Zn  1 1  0.00000
HETATM     2 O                  40.28118  40.26463  41.83542    O   1 1  0.00000
HETATM     3 O                  40.66890  39.70098  38.27301    O   1 1  0.00000
HETATM     4 H                  41.19411  40.38331  41.98958    H   1 1  0.00000
HETATM     5 H                  41.27566  38.99259  38.23484    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -368.049110                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_130                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  130.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.69986  39.99912  39.97670    Zn  1 1  0.00000
HETATM     2 O                  40.39131  40.30303  41.78823    O   1 1  0.00000
HETATM     3 O                  40.66183  39.70204  38.29281    O   1 1  0.00000
HETATM     4 H                  41.22532  39.93447  41.99315    H   1 1  0.00000
HETATM     5 H                  41.53000  40.04219  38.23252    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -366.975601                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_125                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  125.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.67109  39.99950  39.97287    Zn  1 1  0.00000
HETATM     2 O                  40.43028  40.22594  41.77631    O   1 1  0.00000
HETATM     3 O                  40.72740  39.77163  38.31873    O   1 1  0.00000
HETATM     4 H                  41.32613  40.48534  41.82859    H   1 1  0.00000
HETATM     5 H                  41.63583  39.58589  38.42247    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -365.741398                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_120                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  120.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.64376  39.99695  39.97300    Zn  1 1  0.00000
HETATM     2 O                  40.49912  40.25290  41.73717    O   1 1  0.00000
HETATM     3 O                  40.76066  39.75756  38.35694    O   1 1  0.00000
HETATM     4 H                  41.43098  40.20731  41.77346    H   1 1  0.00000
HETATM     5 H                  41.68333  39.82455  38.48411    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -364.440779                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_115                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  115.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.61689  39.99849  39.97277    Zn  1 1  0.00000
HETATM     2 O                  40.55937  40.28081  41.69753    O   1 1  0.00000
HETATM     3 O                  40.80522  39.72326  38.39968    O   1 1  0.00000
HETATM     4 H                  41.48117  40.12593  41.69663    H   1 1  0.00000
HETATM     5 H                  41.71258  39.90791  38.52674    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -363.118113                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_110                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  110.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.59178  39.99815  39.96025    Zn  1 1  0.00000
HETATM     2 O                  40.57490  40.27957  41.67481    O   1 1  0.00000
HETATM     3 O                  40.88697  39.72343  38.46788    O   1 1  0.00000
HETATM     4 H                  41.49839  40.16817  41.64172    H   1 1  0.00000
HETATM     5 H                  41.78043  39.90410  38.67200    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -361.759140                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_105                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  105.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.56617  40.00182  39.96380    Zn  1 1  0.00000
HETATM     2 O                  40.65179  40.21792  41.63238    O   1 1  0.00000
HETATM     3 O                  40.90919  39.77438  38.49748    O   1 1  0.00000
HETATM     4 H                  41.57236  40.31120  41.50807    H   1 1  0.00000
HETATM     5 H                  41.79462  39.69303  38.77945    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -360.370399                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_100                                                               
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  100.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.54064  40.00858  39.96061    Zn  1 1  0.00000
HETATM     2 O                  40.70512  40.20454  41.59254    O   1 1  0.00000
HETATM     3 O                  40.95439  39.76226  38.54957    O   1 1  0.00000
HETATM     4 H                  41.62488  40.13774  41.45138    H   1 1  0.00000
HETATM     5 H                  41.83410  39.83217  38.84861    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -358.936102                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_95                                                                
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3   95.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.51761  40.00595  39.95235    Zn  1 1  0.00000
HETATM     2 O                  40.72752  40.19870  41.55350    O   1 1  0.00000
HETATM     3 O                  41.02254  39.77959  38.62004    O   1 1  0.00000
HETATM     4 H                  41.63621  40.14866  41.35158    H   1 1  0.00000
HETATM     5 H                  41.87989  39.80947  38.98488    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -357.422052                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_90                                                                
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3   90.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.49248  40.00852  39.95362    Zn  1 1  0.00000
HETATM     2 O                  40.79322  40.17264  41.50451    O   1 1  0.00000
HETATM     3 O                  41.05554  39.79721  38.66447    O   1 1  0.00000
HETATM     4 H                  41.69051  40.22086  41.25772    H   1 1  0.00000
HETATM     5 H                  41.88912  39.70497  39.06908    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -355.817307                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_85                                                                
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3   85.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.46880  39.98594  39.95381    Zn  1 1  0.00000
HETATM     2 O                  40.84784  40.22030  41.44780    O   1 1  0.00000
HETATM     3 O                  41.09344  39.83142  38.72182    O   1 1  0.00000
HETATM     4 H                  41.72950  40.26034  41.15633    H   1 1  0.00000
HETATM     5 H                  41.91819  39.83037  39.14778    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -353.927120                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_80                                                                
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3   80.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.44849  39.97463  39.95682    Zn  1 1  0.00000
HETATM     2 O                  40.90025  40.23598  41.37969    O   1 1  0.00000
HETATM     3 O                  41.12746  39.85823  38.77831    O   1 1  0.00000
HETATM     4 H                  41.71037  40.51982  41.02435    H   1 1  0.00000
HETATM     5 H                  41.88305  39.63097  39.26929    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -352.160476                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_75                                                                
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3   75.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.43514  39.98627  39.94860    Zn  1 1  0.00000
HETATM     2 O                  40.93335  40.16821  41.32166    O   1 1  0.00000
HETATM     3 O                  41.15238  39.88279  38.86947    O   1 1  0.00000
HETATM     4 H                  41.69158  40.47591  40.87557    H   1 1  0.00000
HETATM     5 H                  41.84664  39.60502  39.42501    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -351.183067                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_70                                                                
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3   70.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.41156  39.99077  39.95805    Zn  1 1  0.00000
HETATM     2 O                  40.94140  40.18414  41.26991    O   1 1  0.00000
HETATM     3 O                  41.25557  39.90052  38.93489    O   1 1  0.00000
HETATM     4 H                  41.65930  40.19642  40.61425    H   1 1  0.00000
HETATM     5 H                  41.64294  39.05859  38.85601    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -352.280755                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_2_45                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  2.4500 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.00369  39.97433  39.90748    Zn  1 1  0.00000
HETATM     2 O                  39.95655  39.98004  42.34736    O   1 1  0.00000
HETATM     3 O                  40.05133  40.15271  37.98443    O   1 1  0.00000
HETATM     4 H                  39.96449  40.08946  43.26450    H   1 1  0.00000
HETATM     5 H                  39.67063  39.46859  37.47119    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3                                                              
CONECT     2     4                                                              
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -350.391722                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_2_40                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  2.4000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.98279  39.98164  39.91686    Zn  1 1  0.00000
HETATM     2 O                  40.01052  40.01244  42.30677    O   1 1  0.00000
HETATM     3 O                  40.08176  40.08758  37.98836    O   1 1  0.00000
HETATM     4 H                  40.05038  40.14253  43.22164    H   1 1  0.00000
HETATM     5 H                  39.60121  39.46103  37.48772    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -352.765193                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_2_35                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  2.3500 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.98594  39.97638  39.92516    Zn  1 1  0.00000
HETATM     2 O                  40.03224  39.98005  42.26510    O   1 1  0.00000
HETATM     3 O                  40.01529  40.15077  37.99873    O   1 1  0.00000
HETATM     4 H                  40.12307  40.09102  43.17801    H   1 1  0.00000
HETATM     5 H                  40.03434  39.36482  37.48936    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -355.122348                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_2_30                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  2.3000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.00100  39.95621  39.93633    Zn  1 1  0.00000
HETATM     2 O                  39.97164  39.93496  42.22486    O   1 1  0.00000
HETATM     3 O                  40.03449  40.22742  38.02214    O   1 1  0.00000
HETATM     4 H                  40.22593  40.67614  42.72232    H   1 1  0.00000
HETATM     5 H                  39.61162  39.58760  37.48723    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -359.245500                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_2_25                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  2.2500 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.01040  39.93109  39.94227    Zn  1 1  0.00000
HETATM     2 O                  39.94316  40.09475  42.17656    O   1 1  0.00000
HETATM     3 O                  40.05769  40.14955  38.01971    O   1 1  0.00000
HETATM     4 H                  40.06545  40.33030  43.06216    H   1 1  0.00000
HETATM     5 H                  39.24617  40.26252  37.56805    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -359.789615                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_2_20                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  2.2000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.97430  39.94790  39.95503    Zn  1 1  0.00000
HETATM     2 O                  40.01634  39.99703  42.14363    O   1 1  0.00000
HETATM     3 O                  40.05759  40.20380  38.03717    O   1 1  0.00000
HETATM     4 H                  40.37599  40.74680  42.55773    H   1 1  0.00000
HETATM     5 H                  40.11783  39.44575  37.49006    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -364.679584                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_2_15                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  2.1500 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.91775  39.94680  39.96302    Zn  1 1  0.00000
HETATM     2 O                  40.10472  40.04464  42.09329    O   1 1  0.00000
HETATM     3 O                  40.14102  40.11227  38.04687    O   1 1  0.00000
HETATM     4 H                  40.42468  40.83289  42.47115    H   1 1  0.00000
HETATM     5 H                  41.01052  40.12823  37.70300    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -367.054172                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_2_10                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  2.1000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.92982  39.96430  39.96902    Zn  1 1  0.00000
HETATM     2 O                  40.06414  39.90249  42.05617    O   1 1  0.00000
HETATM     3 O                  40.16093  40.22530  38.06586    O   1 1  0.00000
HETATM     4 H                  40.31734  40.69382  42.47540    H   1 1  0.00000
HETATM     5 H                  40.66276  39.59339  37.59700    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -369.191780                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_2_05                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  2.0500 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.92624  39.96720  39.97693    Zn  1 1  0.00000
HETATM     2 O                  40.05009  39.94163  42.01699    O   1 1  0.00000
HETATM     3 O                  40.17902  40.17158  38.07137    O   1 1  0.00000
HETATM     4 H                  40.34413  40.71912  42.43679    H   1 1  0.00000
HETATM     5 H                  40.80414  39.61145  37.65737    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -370.852780                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_2_00                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  2.0000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.91479  40.01288  39.98831    Zn  1 1  0.00000
HETATM     2 O                  40.11094  39.89690  41.97143    O   1 1  0.00000
HETATM     3 O                  40.15904  40.06469  38.07426    O   1 1  0.00000
HETATM     4 H                  40.72884  40.47482  42.36661    H   1 1  0.00000
HETATM     5 H                  40.51365  39.29968  37.66668    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -371.979009                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_95                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.9500 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.93099  39.98847  39.99379    Zn  1 1  0.00000
HETATM     2 O                  39.98951  39.96641  41.94185    O   1 1  0.00000
HETATM     3 O                  40.21055  40.08167  38.08025    O   1 1  0.00000
HETATM     4 H                  40.56565  40.55912  42.37916    H   1 1  0.00000
HETATM     5 H                  40.73541  39.42552  37.67259    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -372.477703                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_90                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.9000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.91566  39.96875  40.00194    Zn  1 1  0.00000
HETATM     2 O                  40.08871  39.93336  41.89597    O   1 1  0.00000
HETATM     3 O                  40.14739  40.15460  38.09265    O   1 1  0.00000
HETATM     4 H                  40.70297  40.51247  42.29590    H   1 1  0.00000
HETATM     5 H                  41.02065  40.11842  37.75911    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -372.204473                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_85                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.8500 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.92031  39.99770  40.00913    Zn  1 1  0.00000
HETATM     2 O                  40.03152  39.93483  41.86071    O   1 1  0.00000
HETATM     3 O                  40.21457  40.07515  38.10106    O   1 1  0.00000
HETATM     4 H                  40.53145  40.59320  42.30259    H   1 1  0.00000
HETATM     5 H                  40.73197  39.39801  37.71194    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -371.377054                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_80                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.8000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.92696  40.00197  40.02192    Zn  1 1  0.00000
HETATM     2 O                  40.11045  39.99790  41.82293    O   1 1  0.00000
HETATM     3 O                  40.08130  40.00780  38.09245    O   1 1  0.00000
HETATM     4 H                  40.92259  40.26570  42.21690    H   1 1  0.00000
HETATM     5 H                  40.77260  39.51574  37.70461    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -369.392030                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_75                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.7500 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.93861  40.03798  40.02737    Zn  1 1  0.00000
HETATM     2 O                  40.02668  39.95414  41.78777    O   1 1  0.00000
HETATM     3 O                  40.13845  39.96163  38.10373    O   1 1  0.00000
HETATM     4 H                  40.80885  39.65839  42.22392    H   1 1  0.00000
HETATM     5 H                  40.55306  39.21422  37.72222    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -366.493986                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_70                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.7000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.92667  39.98902  40.03474    Zn  1 1  0.00000
HETATM     2 O                  40.05997  39.98881  41.74932    O   1 1  0.00000
HETATM     3 O                  40.12415  40.02973  38.11227    O   1 1  0.00000
HETATM     4 H                  40.85673  40.24929  42.18628    H   1 1  0.00000
HETATM     5 H                  40.97827  40.16915  37.75725    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -362.572733                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_65                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.6500 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.93164  39.96888  40.04078    Zn  1 1  0.00000
HETATM     2 O                  40.01981  39.99831  41.71346    O   1 1  0.00000
HETATM     3 O                  40.16172  40.09169  38.12230    O   1 1  0.00000
HETATM     4 H                  40.53550  40.63573  42.19243    H   1 1  0.00000
HETATM     5 H                  41.01778  39.95431  37.76889    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -357.649439                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_60                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.6000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.96496  40.05801  40.04938    Zn  1 1  0.00000
HETATM     2 O                  39.95814  39.88785  41.67176    O   1 1  0.00000
HETATM     3 O                  40.14006  39.92203  38.12719    O   1 1  0.00000
HETATM     4 H                  40.66542  40.18529  42.23725    H   1 1  0.00000
HETATM     5 H                  40.04938  39.06945  37.75088    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -351.480887                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_55                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.5500 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.94387  40.03769  40.05499    Zn  1 1  0.00000
HETATM     2 O                  40.02037  39.98263  41.64035    O   1 1  0.00000
HETATM     3 O                  40.15158  39.92788  38.13721    O   1 1  0.00000
HETATM     4 H                  39.90512  39.19641  42.17052    H   1 1  0.00000
HETATM     5 H                  41.00649  39.77903  37.79284    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -343.910033                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_50                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.5000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.95068  40.03141  40.06358    Zn  1 1  0.00000
HETATM     2 O                  40.02848  39.90525  41.60165    O   1 1  0.00000
HETATM     3 O                  40.14917  39.97755  38.13776    O   1 1  0.00000
HETATM     4 H                  39.75533  40.55554  42.25200    H   1 1  0.00000
HETATM     5 H                  40.62466  39.26665  37.75993    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -334.960224                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_45                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.4500 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.01769  39.95274  40.07970    Zn  1 1  0.00000
HETATM     2 O                  39.74550  40.23219  41.53120    O   1 1  0.00000
HETATM     3 O                  40.17982  39.89317  38.15179    O   1 1  0.00000
HETATM     4 H                  40.34866  40.56409  42.20525    H   1 1  0.00000
HETATM     5 H                  39.68866  40.51227  37.65607    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -324.610834                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_40                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.4000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.04089  40.04203  40.07894    Zn  1 1  0.00000
HETATM     2 O                  39.73044  40.09221  41.50382    O   1 1  0.00000
HETATM     3 O                  40.15368  39.77705  38.16073    O   1 1  0.00000
HETATM     4 H                  39.72377  40.04932  42.45622    H   1 1  0.00000
HETATM     5 H                  39.46335  39.29920  37.74738    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -310.443580                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_35                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.3500 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.03932  40.04635  40.08581    Zn  1 1  0.00000
HETATM     2 O                  39.74536  40.05349  41.47301    O   1 1  0.00000
HETATM     3 O                  40.14277  39.81366  38.16500    O   1 1  0.00000
HETATM     4 H                  39.68342  39.88574  42.41293    H   1 1  0.00000
HETATM     5 H                  39.54143  39.21634  37.76583    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -297.403477                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_30                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.3000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.05142  40.00486  40.09863    Zn  1 1  0.00000
HETATM     2 O                  39.70564  40.12174  41.42684    O   1 1  0.00000
HETATM     3 O                  40.15626  39.84385  38.16794    O   1 1  0.00000
HETATM     4 H                  39.49960  40.32097  42.34280    H   1 1  0.00000
HETATM     5 H                  39.35669  39.90967  37.69076    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -282.644922                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_25                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.2500 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.02526  40.04827  40.09860    Zn  1 1  0.00000
HETATM     2 O                  39.70802  40.05925  41.39813    O   1 1  0.00000
HETATM     3 O                  40.23797  39.78666  38.19212    O   1 1  0.00000
HETATM     4 H                  39.59289  40.08107  42.35526    H   1 1  0.00000
HETATM     5 H                  39.62575  39.23354  37.75240    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -266.359672                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_20                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.2000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.03265  40.04528  40.10671    Zn  1 1  0.00000
HETATM     2 O                  39.70749  40.04215  41.36419    O   1 1  0.00000
HETATM     3 O                  40.20968  39.81446  38.19341    O   1 1  0.00000
HETATM     4 H                  39.59244  40.09746  42.32508    H   1 1  0.00000
HETATM     5 H                  39.60467  39.24084  37.77398    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -248.368668                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_15                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.1500 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.04175  40.02334  40.11430    Zn  1 1  0.00000
HETATM     2 O                  39.77128  40.07968  41.34436    O   1 1  0.00000
HETATM     3 O                  40.12249  39.83899  38.18546    O   1 1  0.00000
HETATM     4 H                  39.66807  40.05465  42.31371    H   1 1  0.00000
HETATM     5 H                  39.30969  39.72210  37.73381    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -228.633533                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_1_10                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  1.1000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.03677  40.01728  40.12229    Zn  1 1  0.00000
HETATM     2 O                  39.76598  40.13642  41.30942    O   1 1  0.00000
HETATM     3 O                  40.15207  39.80604  38.19160    O   1 1  0.00000
HETATM     4 H                  39.51521  40.32627  42.23867    H   1 1  0.00000
HETATM     5 H                  39.40032  39.46593  37.74807    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -207.134944                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_2_50                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  2.5000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.00758  39.99413  39.89995    Zn  1 1  0.00000
HETATM     2 O                  39.96566  39.91646  42.38894    O   1 1  0.00000
HETATM     3 O                  40.02755  40.14040  37.97081    O   1 1  0.00000
HETATM     4 H                  39.97760  40.02496  43.30706    H   1 1  0.00000
HETATM     5 H                  39.63818  39.45288  37.47337    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3                                                              
CONECT     2     4                                                              
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -348.074087                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_2_60                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  2.6000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.99685  40.00196  39.88309    Zn  1 1  0.00000
HETATM     2 O                  39.94894  39.91326  42.47249    O   1 1  0.00000
HETATM     3 O                  40.08060  40.12089  37.95189    O   1 1  0.00000
HETATM     4 H                  39.92512  39.95461  43.39480    H   1 1  0.00000
HETATM     5 H                  39.81028  39.37635  37.45310    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3                                                              
CONECT     2     4                                                              
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -343.537470                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_2_70                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  2.7000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.00368  39.99901  39.86564    Zn  1 1  0.00000
HETATM     2 O                  39.97542  39.91092  42.55629    O   1 1  0.00000
HETATM     3 O                  40.02494  40.13433  37.93477    O   1 1  0.00000
HETATM     4 H                  39.97395  39.96706  43.47960    H   1 1  0.00000
HETATM     5 H                  39.78117  39.37885  37.44283    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3                                                              
CONECT     2     4                                                              
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -339.469587                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_2_80                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  2.8000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.01879  40.01542  39.84928    Zn  1 1  0.00000
HETATM     2 O                  39.95360  39.88758  42.63953    O   1 1  0.00000
HETATM     3 O                  39.99978  40.09196  37.91253    O   1 1  0.00000
HETATM     4 H                  39.99075  39.89831  43.56404    H   1 1  0.00000
HETATM     5 H                  39.53047  39.42636  37.45092    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3                                                              
CONECT     2     4                                                              
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -336.062296                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_2_90                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  2.9000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.99672  40.02290  39.83122    Zn  1 1  0.00000
HETATM     2 O                  39.95218  39.89269  42.72298    O   1 1  0.00000
HETATM     3 O                  40.08743  40.05671  37.89888    O   1 1  0.00000
HETATM     4 H                  39.98536  39.90924  43.64643    H   1 1  0.00000
HETATM     5 H                  39.59896  39.40801  37.43202    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3                                                              
CONECT     2     4                                                              
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -333.329197                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_3_00                                                              
REMARK  B3LYP 6-311+G* - singlet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  3.0000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.00945  39.99179  39.81352    Zn  1 1  0.00000
HETATM     2 O                  39.97229  39.94760  42.80941    O   1 1  0.00000
HETATM     3 O                  39.99157  40.12736  37.88257    O   1 1  0.00000
HETATM     4 H                  39.88739  40.00609  43.72758    H   1 1  0.00000
HETATM     5 H                  40.07298  39.33718  37.38661    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3                                                              
CONECT     2     4                                                              
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -331.256582                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_5_00                                                              
REMARK  B3LYP 6-311+G* - triplet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  5.0000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.91652  39.96496  39.46776    Zn  1 1  0.00000
HETATM     2 O                  40.12329  39.97532  44.46321    O   1 1  0.00000
HETATM     3 O                  40.18002  40.20125  37.55844    O   1 1  0.00000
HETATM     4 H                  40.17892  40.01631  45.38624    H   1 1  0.00000
HETATM     5 H                  40.42254  39.45380  37.05283    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3                                                              
CONECT     2     4                                                              
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -324.140893                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_5_50                                                              
REMARK  B3LYP 6-311+G* - triplet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  5.5000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.00542  39.94502  39.38314    Zn  1 1  0.00000
HETATM     2 O                  39.97414  40.00708  44.88232    O   1 1  0.00000
HETATM     3 O                  40.01161  40.24444  37.46779    O   1 1  0.00000
HETATM     4 H                  39.93993  40.07569  45.80573    H   1 1  0.00000
HETATM     5 H                  39.93451  39.49917  36.90981    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3                                                              
CONECT     2     4                                                              
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -323.284583                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_6_00                                                              
REMARK  B3LYP 6-311+G* - triplet state                                          
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2  6.0000 2500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.99927  39.94442  39.30664    Zn  1 1  0.00000
HETATM     2 O                  39.99451  40.05566  45.30527    O   1 1  0.00000
HETATM     3 O                  40.00341  40.15622  37.36130    O   1 1  0.00000
HETATM     4 H                  40.06808  40.15664  46.22126    H   1 1  0.00000
HETATM     5 H                  40.01180  40.08555  36.43360    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3                                                              
CONECT     2     4                                                              
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -317.930600                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  ZnOH2_25_0                                                              
REMARK  Triplet state                                                           
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   2 25.0000    0.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.00665  40.02748  35.62349    Zn  1 1  0.00000
HETATM     2 O                  39.98440  40.04151  63.11148    O   1 1  0.00000
HETATM     3 O                  39.97370  39.89331  33.68577    O   1 1  0.00000
HETATM     4 H                  40.18399  40.20929  63.99714    H   1 1  0.00000
HETATM     5 H                  40.04974  39.04256  33.30547    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3                                                              
CONECT     2     4                                                              
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -320.503997                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP zno_NaCl_100_surf_r                                                      
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.04056    3.04056   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   4  2.2000 2500.00  2.0000  0.0000000       0       0      
BOND RESTRAINT    2   3  2.1500 2500.00  2.0000  0.0000000       0       0      
BOND RESTRAINT   18  19  2.2000 2500.00  2.0000  0.0000000       0       0      
BOND RESTRAINT   17  20  2.1500 2500.00  2.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.75373   2.33870  34.51670    O   0 0  0.00000
HETATM     2 Zn                  2.27151   0.74928  34.42215    Zn  0 0  0.00000
HETATM     3 O                   2.26191   0.89444  32.27751    O   0 0  0.00000
HETATM     4 Zn                  0.74827   2.28893  32.31743    Zn  0 0  0.00000
HETATM     5 O                   0.75109   2.41498  30.19426    O   0 0  0.00000
HETATM     6 Zn                  2.27191   0.75339  30.22132    Zn  0 0  0.00000
HETATM     7 O                   2.27617   0.87099  28.11988    O   0 0  0.00000
HETATM     8 Zn                  0.76024   2.24679  28.12663    Zn  0 0  0.00000
HETATM     9 O                   0.75728   2.38577  26.03028    O   0 0  0.00000
HETATM    10 Zn                  2.27650   0.71375  26.05150    Zn  0 0  0.00000
HETATM    11 O                   2.26927   0.86020  23.96258    O   0 0  0.00000
HETATM    12 Zn                  0.75073   2.23037  23.95668    Zn  0 0  0.00000
HETATM    13 O                   0.76122   2.38058  21.88063    O   0 0  0.00000
HETATM    14 Zn                  2.28637   0.71699  21.87110    Zn  0 0  0.00000
HETATM    15 O                   2.28097   0.87064  19.81221    O   0 0  0.00000
HETATM    16 Zn                  0.76635   2.25053  19.77684    Zn  0 0  0.00000
HETATM    17 O                   0.77297   2.39055  17.72786    O   0 0  0.00000
HETATM    18 Zn                  2.29441   0.74751  17.67492    Zn  0 0  0.00000
HETATM    19 O                   2.30000   0.79593  15.47530    O   0 0  0.00000
HETATM    20 Zn                  0.78093   2.26054  15.58215    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     4                                      
CONECT     2     1     1     1     1     3                                      
CONECT     3     2     4     4     4     4     6                                
CONECT     4     1     3     3     3     3     5                                
CONECT     5     4     6     6     6     6     8                                
CONECT     6     3     5     5     5     5     7                                
CONECT     7     6     8     8     8     8    10                                
CONECT     8     5     7     7     7     7     9                                
CONECT     9     8    10    10    10    10    12                                
CONECT    10     7     9     9     9     9    11                                
CONECT    11    10    12    12    12    12    14                                
CONECT    12     9    11    11    11    11    13                                
CONECT    13    12    14    14    14    14    16                                
CONECT    14    11    13    13    13    13    15                                
CONECT    15    14    16    16    16    16    18                                
CONECT    16    13    15    15    15    15    17                                
CONECT    17    16    18    18    18    18    20                                
CONECT    18    15    17    17    17    17    19                                
CONECT    19    18    20    20    20    20                                      
CONECT    20    17    19    19    19    19                                      
UNIT ENERGY   kcal                                                              
ENERGY       -1683.076825                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP zno_NaCl_100_surfr2                                                      
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.04056    3.04056   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   4  2.1500 2500.00  2.0000  0.0000000       0       0      
BOND RESTRAINT    2   3  2.2000 2500.00  2.0000  0.0000000       0       0      
BOND RESTRAINT   18  19  2.1500 2500.00  2.0000  0.0000000       0       0      
BOND RESTRAINT   17  20  2.2000 2500.00  2.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.83415   2.27222  34.50397    O   0 0  0.00000
HETATM     2 Zn                  2.26079   0.74595  34.46670    Zn  0 0  0.00000
HETATM     3 O                   2.40445   0.74708  32.27190    O   0 0  0.00000
HETATM     4 Zn                  0.76113   2.27062  32.35531    Zn  0 0  0.00000
HETATM     5 O                   0.88525   2.27427  30.20361    O   0 0  0.00000
HETATM     6 Zn                  2.25964   0.75714  30.23366    Zn  0 0  0.00000
HETATM     7 O                   2.39194   0.76549  28.12311    O   0 0  0.00000
HETATM     8 Zn                  0.72130   2.28222  28.13545    Zn  0 0  0.00000
HETATM     9 O                   0.86164   2.28628  26.03377    O   0 0  0.00000
HETATM    10 Zn                  2.23567   0.77046  26.04390    Zn  0 0  0.00000
HETATM    11 O                   2.38003   0.76157  23.95294    O   0 0  0.00000
HETATM    12 Zn                  0.71773   2.28746  23.95255    Zn  0 0  0.00000
HETATM    13 O                   0.87076   2.29418  21.86298    O   0 0  0.00000
HETATM    14 Zn                  2.24142   0.77738  21.86652    Zn  0 0  0.00000
HETATM    15 O                   2.39353   0.74971  19.80217    O   0 0  0.00000
HETATM    16 Zn                  0.73396   2.27664  19.76708    Zn  0 0  0.00000
HETATM    17 O                   0.88047   2.26955  17.72684    O   0 0  0.00000
HETATM    18 Zn                  2.27944   0.75653  17.65061    Zn  0 0  0.00000
HETATM    19 O                   2.35932   0.76472  15.50229    O   0 0  0.00000
HETATM    20 Zn                  0.73270   2.28275  15.53222    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     4                                      
CONECT     2     1     1     1     1     3                                      
CONECT     3     2     4     4     4     4     6                                
CONECT     4     1     3     3     3     3     5                                
CONECT     5     4     6     6     6     6     8                                
CONECT     6     3     5     5     5     5     7                                
CONECT     7     6     8     8     8     8    10                                
CONECT     8     5     7     7     7     7     9                                
CONECT     9     8    10    10    10    10    12                                
CONECT    10     7     9     9     9     9    11                                
CONECT    11    10    12    12    12    12    14                                
CONECT    12     9    11    11    11    11    13                                
CONECT    13    12    14    14    14    14    16                                
CONECT    14    11    13    13    13    13    15                                
CONECT    15    14    16    16    16    16    18                                
CONECT    16    13    15    15    15    15    17                                
CONECT    17    16    18    18    18    18    20                                
CONECT    18    15    17    17    17    17    19                                
CONECT    19    18    20    20    20    20                                      
CONECT    20    17    19    19    19    19                                      
UNIT ENERGY   kcal                                                              
ENERGY       -1682.530934                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP zno_NaCl_100_surf                                                        
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.04056    3.04056   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    1   4  2.2000    0.00  2.0000  0.0000000       0       0      
BOND RESTRAINT    2   3  2.1500    0.00  2.0000  0.0000000       0       0      
BOND RESTRAINT   18  19  2.2000    0.00  2.0000  0.0000000       0       0      
BOND RESTRAINT   17  20  2.1500    0.00  2.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.77130   2.27477  34.61838    O   0 0  0.00000
HETATM     2 Zn                  2.25310   0.75429  34.45287    Zn  0 0  0.00000
HETATM     3 O                   2.37025   0.76430  32.39051    O   0 0  0.00000
HETATM     4 Zn                  0.74230   2.28300  32.29125    Zn  0 0  0.00000
HETATM     5 O                   0.87768   2.29178  30.23959    O   0 0  0.00000
HETATM     6 Zn                  2.25578   0.76494  30.20591    Zn  0 0  0.00000
HETATM     7 O                   2.40432   0.76840  28.12982    O   0 0  0.00000
HETATM     8 Zn                  0.73821   2.29196  28.12865    Zn  0 0  0.00000
HETATM     9 O                   0.89195   2.29255  26.03968    O   0 0  0.00000
HETATM    10 Zn                  2.25976   0.76863  26.04933    Zn  0 0  0.00000
HETATM    11 O                   2.40679   0.76642  23.96416    O   0 0  0.00000
HETATM    12 Zn                  0.73680   2.28202  23.95726    Zn  0 0  0.00000
HETATM    13 O                   0.88421   2.28055  21.87832    O   0 0  0.00000
HETATM    14 Zn                  2.25397   0.75798  21.87075    Zn  0 0  0.00000
HETATM    15 O                   2.40326   0.76378  19.76189    O   0 0  0.00000
HETATM    16 Zn                  0.74061   2.27769  19.79161    Zn  0 0  0.00000
HETATM    17 O                   0.85001   2.26986  17.60328    O   0 0  0.00000
HETATM    18 Zn                  2.27123   0.75332  17.71159    Zn  0 0  0.00000
HETATM    19 O                   2.27954   0.75053  15.36980    O   0 0  0.00000
HETATM    20 Zn                  0.72185   2.26408  15.54191    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     2     2     4                                      
CONECT     2     1     1     1     1     3                                      
CONECT     3     2     4     4     4     4     6                                
CONECT     4     1     3     3     3     3     5                                
CONECT     5     4     6     6     6     6     8                                
CONECT     6     3     5     5     5     5     7                                
CONECT     7     6     8     8     8     8    10                                
CONECT     8     5     7     7     7     7     9                                
CONECT     9     8    10    10    10    10    12                                
CONECT    10     7     9     9     9     9    11                                
CONECT    11    10    12    12    12    12    14                                
CONECT    12     9    11    11    11    11    13                                
CONECT    13    12    14    14    14    14    16                                
CONECT    14    11    13    13    13    13    15                                
CONECT    15    14    16    16    16    16    18                                
CONECT    16    13    15    15    15    15    17                                
CONECT    17    16    18    18    18    18    20                                
CONECT    18    15    17    17    17    17    19                                
CONECT    19    18    20    20    20    20                                      
CONECT    20    17    19    19    19    19                                      
UNIT ENERGY   kcal                                                              
ENERGY       -1683.516299                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP zno_NaCl_110_surf                                                        
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.04056    4.30000   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   2.31157   1.06888  31.69303    O   0 0  0.00000
HETATM     2 Zn                  2.15146   3.24322  31.67172    Zn  0 0  0.00000
HETATM     3 O                   0.60148   3.16942  30.29915    O   0 0  0.00000
HETATM     4 Zn                  0.74977   1.08833  30.19836    Zn  0 0  0.00000
HETATM     5 O                   2.16343   0.99631  28.71072    O   0 0  0.00000
HETATM     6 Zn                  2.32991   3.24024  28.70309    Zn  0 0  0.00000
HETATM     7 O                   0.90919   3.15411  27.26212    O   0 0  0.00000
HETATM     8 Zn                  0.74967   1.09415  27.22923    Zn  0 0  0.00000
HETATM     9 O                   2.41354   1.00208  25.73463    O   0 0  0.00000
HETATM    10 Zn                  2.24829   3.23802  25.74234    Zn  0 0  0.00000
HETATM    11 O                   0.62111   3.14208  24.27693    O   0 0  0.00000
HETATM    12 Zn                  0.78825   1.08459  24.25531    Zn  0 0  0.00000
HETATM    13 O                   2.14196   0.99290  22.74330    O   0 0  0.00000
HETATM    14 Zn                  2.29640   3.23890  22.77426    Zn  0 0  0.00000
HETATM    15 O                   0.87925   3.14143  21.30180    O   0 0  0.00000
HETATM    16 Zn                  0.71441   1.08555  21.28684    Zn  0 0  0.00000
HETATM    17 O                   2.43713   1.02424  19.70666    O   0 0  0.00000
HETATM    18 Zn                  2.29099   3.23786  19.80491    Zn  0 0  0.00000
HETATM    19 O                   0.72406   3.21824  18.32316    O   0 0  0.00000
HETATM    20 Zn                  0.88371   1.09355  18.32129    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     4     4                                            
CONECT     2     1     1     3     3                                            
CONECT     3     2     2     4     4     6     6                                
CONECT     4     1     1     3     3     5     5                                
CONECT     5     4     4     6     6     8     8                                
CONECT     6     3     3     5     5     7     7                                
CONECT     7     6     6     8     8    10    10                                
CONECT     8     5     5     7     7     9     9                                
CONECT     9     8     8    10    10    12    12                                
CONECT    10     7     7     9     9    11    11                                
CONECT    11    10    10    12    12    14    14                                
CONECT    12     9     9    11    11    13    13                                
CONECT    13    12    12    14    14    16    16                                
CONECT    14    11    11    13    13    15    15                                
CONECT    15    14    14    16    16    18    18                                
CONECT    16    13    13    15    15    17    17                                
CONECT    17    16    16    18    18    20    20                                
CONECT    18    15    15    17    17    19    19                                
CONECT    19    18    18    20    20                                            
CONECT    20    17    17    19    19                                            
UNIT ENERGY   kcal                                                              
ENERGY       -1654.137127                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP zno_Z_fcc_110_surf                                                       
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.25269    4.60000   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   2.46642   4.04794  32.30889    O   0 0  0.00000
HETATM     2 Zn                  0.83690   5.08262  32.17055    Zn  0 0  0.00000
HETATM     3 O                   0.85313   1.72550  30.65680    O   0 0  0.00000
HETATM     4 Zn                  2.48214   2.84485  30.68409    Zn  0 0  0.00000
HETATM     5 O                   2.46358   4.01414  29.03991    O   0 0  0.00000
HETATM     6 Zn                  0.84130   0.56660  29.01936    Zn  0 0  0.00000
HETATM     7 O                   0.82723   1.72431  27.41271    O   0 0  0.00000
HETATM     8 Zn                  2.44888   2.86050  27.41474    Zn  0 0  0.00000
HETATM     9 O                   2.44598   4.02289  25.80862    O   0 0  0.00000
HETATM    10 Zn                  0.81661   0.56434  25.79977    Zn  0 0  0.00000
HETATM    11 O                   0.81115   1.72546  24.19684    O   0 0  0.00000
HETATM    12 Zn                  2.43633   2.86541  24.20233    Zn  0 0  0.00000
HETATM    13 O                   2.41736   4.02738  22.58485    O   0 0  0.00000
HETATM    14 Zn                  0.79413   0.56682  22.58622    Zn  0 0  0.00000
HETATM    15 O                   0.78860   1.72070  20.96103    O   0 0  0.00000
HETATM    16 Zn                  2.40771   2.87496  20.97358    Zn  0 0  0.00000
HETATM    17 O                   2.41978   4.03412  19.34269    O   0 0  0.00000
HETATM    18 Zn                  0.79051   0.56255  19.31963    Zn  0 0  0.00000
HETATM    19 O                   0.78128   1.76163  17.69078    O   0 0  0.00000
HETATM    20 Zn                  2.40628   2.79127  17.82891    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     2     4                                                  
CONECT     2     1     1     3                                                  
CONECT     3     2     4     4     6                                            
CONECT     4     1     3     3     5                                            
CONECT     5     4     6     6     8                                            
CONECT     6     3     5     5     7                                            
CONECT     7     6     8     8    10                                            
CONECT     8     5     7     7     9                                            
CONECT     9     8    10    10    12                                            
CONECT    10     7     9     9    11                                            
CONECT    11    10    12    12    14                                            
CONECT    12     9    11    11    13                                            
CONECT    13    12    14    14    16                                            
CONECT    14    11    13    13    15                                            
CONECT    15    14    16    16    18                                            
CONECT    16    13    15    15    17                                            
CONECT    17    16    18    18    20                                            
CONECT    18    15    17    17    19                                            
CONECT    19    18    20    20                                                  
CONECT    20    17    19    19                                                  
UNIT ENERGY   kcal                                                              
ENERGY       -1728.131348                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP zno_w_10_10_surf                                                         
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     3.27500    5.27500   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   2.45700  -0.25661  31.11953    O   0 0  0.00000
HETATM     2 Zn                  2.46091   1.67954  30.92941    Zn  0 0  0.00000
HETATM     3 O                   0.82617   2.36501  30.16413    O   0 0  0.00000
HETATM     4 Zn                  0.82118   4.33283  30.23114    Zn  0 0  0.00000
HETATM     5 O                   0.82425  -0.26940  28.30962    O   0 0  0.00000
HETATM     6 Zn                  0.81947   1.72688  28.25671    Zn  0 0  0.00000
HETATM     7 O                   2.45322   2.36989  27.32903    O   0 0  0.00000
HETATM     8 Zn                  2.46245   4.35983  27.36874    Zn  0 0  0.00000
HETATM     9 O                   2.46489  -0.27223  25.48061    O   0 0  0.00000
HETATM    10 Zn                  2.45055   1.71518  25.45569    Zn  0 0  0.00000
HETATM    11 O                   0.81580   2.35681  24.52546    O   0 0  0.00000
HETATM    12 Zn                  0.83073   4.34820  24.55392    Zn  0 0  0.00000
HETATM    13 O                   0.82059  -0.28506  22.66433    O   0 0  0.00000
HETATM    14 Zn                  0.80813   1.70612  22.64084    Zn  0 0  0.00000
HETATM    15 O                   2.45116   2.36152  21.69658    O   0 0  0.00000
HETATM    16 Zn                  2.46225   4.35955  21.73699    Zn  0 0  0.00000
HETATM    17 O                   2.44657  -0.25986  19.82636    O   0 0  0.00000
HETATM    18 Zn                  2.45014   1.70533  19.76708    Zn  0 0  0.00000
HETATM    19 O                   0.81407   2.38633  18.87662    O   0 0  0.00000
HETATM    20 Zn                  0.80956   4.32656  19.06135    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     4     4                                                  
CONECT     2     1     3     3                                                  
CONECT     3     2     2     4     6                                            
CONECT     4     1     1     3     5                                            
CONECT     5     4     6     8     8                                            
CONECT     6     3     5     7     7                                            
CONECT     7     6     6     8    10                                            
CONECT     8     5     5     7     9                                            
CONECT     9     8    10    12    12                                            
CONECT    10     7     9    11    11                                            
CONECT    11    10    10    12    14                                            
CONECT    12     9     9    11    13                                            
CONECT    13    12    14    16    16                                            
CONECT    14    11    13    15    15                                            
CONECT    15    14    14    16    18                                            
CONECT    16    13    13    15    17                                            
CONECT    17    16    18    20    20                                            
CONECT    18    15    17    19    19                                            
CONECT    19    18    18    20                                                  
CONECT    20    17    17    19                                                  
UNIT ENERGY   kcal                                                              
ENERGY       -1733.922221                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP zno_w_11_20_surf                                                         
REMARK .bgf-file generated by xtob-script                                       
CRYSTX     5.27500    5.67247   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   2.39488   5.20447  32.33790    O   0 0  0.00000
HETATM     2 O                  -0.25016   3.29675  32.35012    O   0 0  0.00000
HETATM     3 Zn                  4.33659   5.12596  32.22209    Zn  0 0  0.00000
HETATM     4 Zn                  1.69148   3.37888  32.21319    Zn  0 0  0.00000
HETATM     5 O                   2.37404   2.37145  30.68479    O   0 0  0.00000
HETATM     6 O                  -0.26027   0.47007  30.69107    O   0 0  0.00000
HETATM     7 Zn                  4.36127   2.33914  30.70844    Zn  0 0  0.00000
HETATM     8 Zn                  1.72511   0.50545  30.70956    Zn  0 0  0.00000
HETATM     9 O                   2.35757   5.19882  29.06580    O   0 0  0.00000
HETATM    10 O                  -0.27886   3.30641  29.06383    O   0 0  0.00000
HETATM    11 Zn                  4.34864   5.19454  29.04813    Zn  0 0  0.00000
HETATM    12 Zn                  1.71214   3.31919  29.04762    Zn  0 0  0.00000
HETATM    13 O                   2.35720   2.35727  27.43450    O   0 0  0.00000
HETATM    14 O                  -0.27638   0.47879  27.42959    O   0 0  0.00000
HETATM    15 Zn                  4.35280   2.36439  27.43367    Zn  0 0  0.00000
HETATM    16 Zn                  1.71372   0.47811  27.43844    Zn  0 0  0.00000
HETATM    17 O                   2.35213   5.19449  25.81436    O   0 0  0.00000
HETATM    18 O                  -0.27928   3.32209  25.81140    O   0 0  0.00000
HETATM    19 Zn                  4.34347   5.20581  25.80508    Zn  0 0  0.00000
HETATM    20 Zn                  1.71741   3.30922  25.80303    Zn  0 0  0.00000
HETATM    21 O                   2.35205   2.35889  24.17821    O   0 0  0.00000
HETATM    22 O                  -0.28452   0.48210  24.18243    O   0 0  0.00000
HETATM    23 Zn                  4.34504   2.37011  24.19038    Zn  0 0  0.00000
HETATM    24 Zn                  1.70991   0.47457  24.18425    Zn  0 0  0.00000
HETATM    25 O                   2.35384   5.19731  22.56191    O   0 0  0.00000
HETATM    26 O                  -0.28279   3.31429  22.56303    O   0 0  0.00000
HETATM    27 Zn                  4.34517   5.19292  22.56805    Zn  0 0  0.00000
HETATM    28 Zn                  1.70896   3.31466  22.55631    Zn  0 0  0.00000
HETATM    29 O                   2.35184   2.36749  20.92817    O   0 0  0.00000
HETATM    30 O                  -0.28241   0.46637  20.93649    O   0 0  0.00000
HETATM    31 Zn                  4.34619   2.34933  20.95345    Zn  0 0  0.00000
HETATM    32 Zn                  1.71340   0.48535  20.94609    Zn  0 0  0.00000
HETATM    33 O                   2.36404   5.20148  19.31396    O   0 0  0.00000
HETATM    34 O                  -0.27281   3.29209  19.31752    O   0 0  0.00000
HETATM    35 Zn                  4.35047   5.15599  19.30518    Zn  0 0  0.00000
HETATM    36 Zn                  1.71364   3.33941  19.28551    Zn  0 0  0.00000
HETATM    37 O                   2.37677   2.36581  17.64981    O   0 0  0.00000
HETATM    38 O                  -0.25733   0.45905  17.67136    O   0 0  0.00000
HETATM    39 Zn                  4.31731   2.28144  17.79834    Zn  0 0  0.00000
HETATM    40 Zn                  1.68781   0.54490  17.78659    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     4     8                                                  
CONECT     2     3     4     7                                                  
CONECT     3     1     2     6                                                  
CONECT     4     1     2     5                                                  
CONECT     5     4     7     8    12                                            
CONECT     6     3     7     8    11                                            
CONECT     7     2     5     6    10                                            
CONECT     8     1     5     6     9                                            
CONECT     9     8    11    12    16                                            
CONECT    10     7    11    12    15                                            
CONECT    11     6     9    10    14                                            
CONECT    12     5     9    10    13                                            
CONECT    13    12    15    16    20                                            
CONECT    14    11    15    16    19                                            
CONECT    15    10    13    14    18                                            
CONECT    16     9    13    14    17                                            
CONECT    17    16    19    20    24                                            
CONECT    18    15    19    20    23                                            
CONECT    19    14    17    18    22                                            
CONECT    20    13    17    18    21                                            
CONECT    21    20    23    24    28                                            
CONECT    22    19    23    24    27                                            
CONECT    23    18    21    22    26                                            
CONECT    24    17    21    22    25                                            
CONECT    25    24    27    28    32                                            
CONECT    26    23    27    28    31                                            
CONECT    27    22    25    26    30                                            
CONECT    28    21    25    26    29                                            
CONECT    29    28    31    32    36                                            
CONECT    30    27    31    32    35                                            
CONECT    31    26    29    30    34                                            
CONECT    32    25    29    30    33                                            
CONECT    33    32    35    36    40                                            
CONECT    34    31    35    36    39                                            
CONECT    35    30    33    34    38                                            
CONECT    36    29    33    34    37                                            
CONECT    37    36    39    40                                                  
CONECT    38    35    39    40                                                  
CONECT    39    34    37    38                                                  
CONECT    40    33    37    38                                                  
UNIT ENERGY   kcal                                                              
ENERGY       -3473.558838                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_100                                                       
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  100.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  38.93143  39.99255  39.10228    O   1 1  0.00000
HETATM     2 Zn                 38.92791  40.01457  40.99982    Zn  1 1  0.00000
HETATM     3 Zn                 40.80087  40.00578  38.77575    Zn  1 1  0.00000
HETATM     4 O                  39.32675  39.99049  42.88926    O   1 1  0.00000
HETATM     5 O                  42.73075  39.96590  38.83235    O   1 1  0.00000
HETATM     6 H                  38.70749  39.59012  43.46384    H   1 1  0.00000
HETATM     7 H                  43.19036  39.89994  38.01903    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     3     4                                                  
CONECT     3     1     2     5                                                  
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -495.519638                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_105                                                       
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  105.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  38.95374  39.95311  39.19829    O   1 1  0.00000
HETATM     2 Zn                 38.95400  40.00636  41.08124    Zn  1 1  0.00000
HETATM     3 Zn                 40.77430  40.02082  38.70744    Zn  1 1  0.00000
HETATM     4 O                  39.33735  39.92969  42.97507    O   1 1  0.00000
HETATM     5 O                  42.70608  40.05040  38.60556    O   1 1  0.00000
HETATM     6 H                  38.69440  39.54070  43.53193    H   1 1  0.00000
HETATM     7 H                  43.10425  39.75651  37.81298    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -496.724700                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_110                                                       
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  110.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  38.98686  39.94416  39.28548    O   1 1  0.00000
HETATM     2 Zn                 38.98043  40.01028  41.16140    Zn  1 1  0.00000
HETATM     3 Zn                 40.74870  40.01784  38.64697    Zn  1 1  0.00000
HETATM     4 O                  39.35013  40.03545  43.06336    O   1 1  0.00000
HETATM     5 O                  42.65911  39.96232  38.35769    O   1 1  0.00000
HETATM     6 H                  38.78380  39.55657  43.63190    H   1 1  0.00000
HETATM     7 H                  42.97799  39.54168  37.58570    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -497.468151                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_115                                                       
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  115.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  39.01519  40.04927  39.36940    O   1 1  0.00000
HETATM     2 Zn                 39.01752  40.10748  41.23971    Zn  1 1  0.00000
HETATM     3 Zn                 40.70489  39.88531  38.58093    Zn  1 1  0.00000
HETATM     4 O                  39.41903  40.28463  43.12847    O   1 1  0.00000
HETATM     5 O                  42.58814  39.66620  38.17881    O   1 1  0.00000
HETATM     6 H                  38.95359  40.93612  43.61029    H   1 1  0.00000
HETATM     7 H                  42.82680  39.53026  37.28423    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -497.888069                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_120                                                       
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  120.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  39.05622  39.97683  39.46460    O   1 1  0.00000
HETATM     2 Zn                 39.06140  40.10388  41.33305    Zn  1 1  0.00000
HETATM     3 Zn                 40.67595  39.91007  38.52581    Zn  1 1  0.00000
HETATM     4 O                  39.46850  40.36090  43.20327    O   1 1  0.00000
HETATM     5 O                  42.46411  39.61941  37.85602    O   1 1  0.00000
HETATM     6 H                  38.78437  40.67012  43.75982    H   1 1  0.00000
HETATM     7 H                  42.55954  39.10594  37.08139    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -498.273762                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_125                                                       
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  125.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  39.10896  39.95234  39.52180    O   1 1  0.00000
HETATM     2 Zn                 39.07831  40.12107  41.39255    Zn  1 1  0.00000
HETATM     3 Zn                 40.66190  39.88679  38.47320    Zn  1 1  0.00000
HETATM     4 O                  39.45437  40.37081  43.27218    O   1 1  0.00000
HETATM     5 O                  42.42052  39.65886  37.70720    O   1 1  0.00000
HETATM     6 H                  38.74860  40.60899  43.83909    H   1 1  0.00000
HETATM     7 H                  42.48832  39.16662  36.91594    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -498.557222                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_130                                                       
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  130.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  39.16206  39.85893  39.62409    O   1 1  0.00000
HETATM     2 Zn                 39.14950  40.13195  41.48294    Zn  1 1  0.00000
HETATM     3 Zn                 40.59963  39.86972  38.40942    Zn  1 1  0.00000
HETATM     4 O                  39.53483  40.50190  43.33973    O   1 1  0.00000
HETATM     5 O                  42.25638  39.67263  37.43246    O   1 1  0.00000
HETATM     6 H                  38.86467  40.30512  43.96211    H   1 1  0.00000
HETATM     7 H                  42.28006  39.05534  36.73011    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -498.826870                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_135                                                       
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  135.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  39.22722  40.06533  39.66758    O   1 1  0.00000
HETATM     2 Zn                 39.21702  40.12235  41.55184    Zn  1 1  0.00000
HETATM     3 Zn                 40.55091  39.82660  38.34984    Zn  1 1  0.00000
HETATM     4 O                  39.49605  40.39221  43.44506    O   1 1  0.00000
HETATM     5 O                  42.15094  39.67664  37.27039    O   1 1  0.00000
HETATM     6 H                  39.02947  41.08634  43.86477    H   1 1  0.00000
HETATM     7 H                  42.14970  40.09537  36.43461    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -499.071876                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_140                                                       
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  140.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  39.29056  39.90748  39.73584    O   1 1  0.00000
HETATM     2 Zn                 39.26714  39.99962  41.61752    Zn  1 1  0.00000
HETATM     3 Zn                 40.50245  40.05370  38.29574    Zn  1 1  0.00000
HETATM     4 O                  39.57230  39.93617  43.52460    O   1 1  0.00000
HETATM     5 O                  41.99611  40.02994  37.07143    O   1 1  0.00000
HETATM     6 H                  39.33365  39.15099  43.97443    H   1 1  0.00000
HETATM     7 H                  41.98051  39.39675  36.38498    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -499.159147                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_145                                                       
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  145.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  39.37346  39.86445  39.80355    O   1 1  0.00000
HETATM     2 Zn                 39.36275  40.01386  41.68860    Zn  1 1  0.00000
HETATM     3 Zn                 40.42818  40.02949  38.24226    Zn  1 1  0.00000
HETATM     4 O                  39.62344  39.94658  43.60273    O   1 1  0.00000
HETATM     5 O                  41.78613  40.09779  36.86284    O   1 1  0.00000
HETATM     6 H                  39.40030  39.15624  44.04923    H   1 1  0.00000
HETATM     7 H                  41.73370  39.47809  36.16420    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -499.157100                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_150                                                       
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  150.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  39.45163  39.83837  39.85324    O   1 1  0.00000
HETATM     2 Zn                 39.42723  39.99622  41.73639    Zn  1 1  0.00000
HETATM     3 Zn                 40.35708  40.03362  38.20663    Zn  1 1  0.00000
HETATM     4 O                  39.74822  40.02589  43.64376    O   1 1  0.00000
HETATM     5 O                  41.59000  40.10553  36.71986    O   1 1  0.00000
HETATM     6 H                  39.80326  39.19842  44.07523    H   1 1  0.00000
HETATM     7 H                  41.65223  39.34482  36.17861    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -498.950546                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_155                                                       
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  155.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  39.53674  39.94825  39.89471    O   1 1  0.00000
HETATM     2 Zn                 39.53696  40.04745  41.78368    Zn  1 1  0.00000
HETATM     3 Zn                 40.33117  39.93909  38.18008    Zn  1 1  0.00000
HETATM     4 O                  39.62022  40.49804  43.66201    O   1 1  0.00000
HETATM     5 O                  41.36876  39.61433  36.58375    O   1 1  0.00000
HETATM     6 H                  38.98561  41.10066  43.99124    H   1 1  0.00000
HETATM     7 H                  41.22532  38.80952  36.13081    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -498.630269                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_160                                                       
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  160.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  39.61708  40.05461  39.92141    O   1 1  0.00000
HETATM     2 Zn                 39.55279  40.02672  41.81104    Zn  1 1  0.00000
HETATM     3 Zn                 40.31871  39.99424  38.16522    Zn  1 1  0.00000
HETATM     4 O                  39.75635  40.32545  43.70994    O   1 1  0.00000
HETATM     5 O                  41.11233  39.54230  36.45594    O   1 1  0.00000
HETATM     6 H                  39.63698  41.20009  44.01894    H   1 1  0.00000
HETATM     7 H                  40.98846  38.67281  36.13564    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -498.081626                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_165                                                       
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  165.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  39.75882  40.15923  39.96479    O   1 1  0.00000
HETATM     2 Zn                 39.65452  40.00705  41.84976    Zn  1 1  0.00000
HETATM     3 Zn                 40.18625  39.94122  38.13425    Zn  1 1  0.00000
HETATM     4 O                  39.91648  39.97992  43.76345    O   1 1  0.00000
HETATM     5 O                  40.87392  39.98103  36.32931    O   1 1  0.00000
HETATM     6 H                  40.46694  40.64040  44.13377    H   1 1  0.00000
HETATM     7 H                  41.14529  40.80751  35.99016    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -497.429339                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_170                                                       
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3  170.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  39.82413  39.96334  39.98571    O   1 1  0.00000
HETATM     2 Zn                 39.80740  40.03903  41.87500    Zn  1 1  0.00000
HETATM     3 Zn                 40.16355  39.94833  38.12665    Zn  1 1  0.00000
HETATM     4 O                  39.78489  40.53120  43.74373    O   1 1  0.00000
HETATM     5 O                  40.52469  39.55467  36.26814    O   1 1  0.00000
HETATM     6 H                  39.39843  41.35532  43.96361    H   1 1  0.00000
HETATM     7 H                  40.36450  38.68307  35.96749    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -496.545762                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_90                                                        
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3   90.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  38.91040  39.92115  38.90437    O   1 1  0.00000
HETATM     2 Zn                 38.90435  40.00357  40.84082    Zn  1 1  0.00000
HETATM     3 Zn                 40.84616  40.02737  38.90527    Zn  1 1  0.00000
HETATM     4 O                  39.24318  40.02610  42.74815    O   1 1  0.00000
HETATM     5 O                  42.74908  39.97663  39.25909    O   1 1  0.00000
HETATM     6 H                  38.56565  39.72284  43.31981    H   1 1  0.00000
HETATM     7 H                  43.29173  39.47818  38.68267    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     3     4                                                  
CONECT     3     1     2     5                                                  
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -491.249209                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_95                                                        
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    2   1   3   95.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  38.91017  39.97822  39.00772    O   1 1  0.00000
HETATM     2 Zn                 38.91579  39.99802  40.92893    Zn  1 1  0.00000
HETATM     3 Zn                 40.82023  40.02154  38.83407    Zn  1 1  0.00000
HETATM     4 O                  39.30537  39.95569  42.82557    O   1 1  0.00000
HETATM     5 O                  42.74761  40.01367  39.02017    O   1 1  0.00000
HETATM     6 H                  38.59095  40.05239  43.41861    H   1 1  0.00000
HETATM     7 H                  43.24622  39.51100  38.41054    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     3     4                                                  
CONECT     3     1     2     5                                                  
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -493.767512                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HO_Zn_O_Zn_OH_opt                                                       
REMARK  B3LYP 6-311+G*                                                          
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                  39.43534  40.26647  39.97566    O   1 1  0.00000
HETATM     2 Zn                 39.88558  40.10611  41.80458    Zn  1 1  0.00000
HETATM     3 Zn                 39.92546  39.85296  38.19750    Zn  1 1  0.00000
HETATM     4 O                  40.58993  40.15091  43.60450    O   1 1  0.00000
HETATM     5 O                  40.65504  39.66069  36.41387    O   1 1  0.00000
HETATM     6 H                  40.64308  40.97671  44.03790    H   1 1  0.00000
HETATM     7 H                  40.81746  40.43954  35.92275    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2     6                                                        
CONECT     5     3     7                                                        
CONECT     6     4                                                              
CONECT     7     5                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -499.120222                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_60                                                              
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5   60.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.04701  40.08924  40.04502    Zn  1 1  0.00000
HETATM     2 O                  40.00916  40.27057  41.97051    O   1 1  0.00000
HETATM     3 O                  39.80166  39.37558  37.79245    O   1 1  0.00000
HETATM     4 H                  40.51653  40.94817  42.36828    H   1 1  0.00000
HETATM     5 H                  39.43631  38.87876  38.47377    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -334.030667                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_65                                                              
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5   65.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.04454  40.07608  40.03486    Zn  1 1  0.00000
HETATM     2 O                  40.08596  40.19056  41.96669    O   1 1  0.00000
HETATM     3 O                  39.76590  39.50772  37.84017    O   1 1  0.00000
HETATM     4 H                  39.89557  41.01661  42.35852    H   1 1  0.00000
HETATM     5 H                  39.56597  38.83710  38.44573    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -339.103532                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_70                                                              
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5   70.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.03813  40.07780  40.02349    Zn  1 1  0.00000
HETATM     2 O                  40.06733  40.15546  41.96154    O   1 1  0.00000
HETATM     3 O                  39.80099  39.53900  37.89199    O   1 1  0.00000
HETATM     4 H                  40.02333  40.99398  42.37166    H   1 1  0.00000
HETATM     5 H                  39.59344  38.80903  38.42892    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -344.381956                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_75                                                              
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5   75.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.03591  40.07484  40.01424    Zn  1 1  0.00000
HETATM     2 O                  39.87767  40.21072  41.94336    O   1 1  0.00000
HETATM     3 O                  39.98901  39.49768  37.95047    O   1 1  0.00000
HETATM     4 H                  40.30243  40.92778  42.36488    H   1 1  0.00000
HETATM     5 H                  39.48380  38.84509  38.39601    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -349.649124                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_80                                                              
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5   80.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.01065  40.07432  40.00358    Zn  1 1  0.00000
HETATM     2 O                  39.95753  40.27371  41.92711    O   1 1  0.00000
HETATM     3 O                  39.98729  39.46575  38.01062    O   1 1  0.00000
HETATM     4 H                  40.74934  40.51029  42.36663    H   1 1  0.00000
HETATM     5 H                  39.43591  38.80339  38.38976    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -354.683404                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_85                                                              
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5   85.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.99699  40.07713  39.99912    Zn  1 1  0.00000
HETATM     2 O                  40.06764  40.20449  41.92910    O   1 1  0.00000
HETATM     3 O                  39.92470  39.52884  38.03286    O   1 1  0.00000
HETATM     4 H                  40.88708  40.43931  42.31882    H   1 1  0.00000
HETATM     5 H                  39.42931  38.78963  38.34201    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -359.238242                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_90                                                              
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5   90.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.05524  40.04740  39.99602    Zn  1 1  0.00000
HETATM     2 O                  39.96271  40.28656  41.91497    O   1 1  0.00000
HETATM     3 O                  39.85441  39.53715  38.06585    O   1 1  0.00000
HETATM     4 H                  39.60059  41.08300  42.24545    H   1 1  0.00000
HETATM     5 H                  39.71836  38.64032  38.31669    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -363.199489                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_95                                                              
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5   95.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.06705  40.03382  39.99385    Zn  1 1  0.00000
HETATM     2 O                  40.04243  40.17832  41.92127    O   1 1  0.00000
HETATM     3 O                  39.74740  39.68221  38.07097    O   1 1  0.00000
HETATM     4 H                  39.87697  41.01385  42.30613    H   1 1  0.00000
HETATM     5 H                  39.10927  39.00626  38.21587    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -366.431836                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_100                                                             
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5  100.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 40.04705  40.05164  39.99050    Zn  1 1  0.00000
HETATM     2 O                  39.98255  40.23360  41.91475    O   1 1  0.00000
HETATM     3 O                  39.85653  39.56934  38.09527    O   1 1  0.00000
HETATM     4 H                  39.94976  41.09549  42.27542    H   1 1  0.00000
HETATM     5 H                  39.55190  38.68268  38.18178    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -369.003903                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_105                                                             
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5  105.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.97901  40.06623  39.98923    Zn  1 1  0.00000
HETATM     2 O                  40.12685  40.24116  41.91360    O   1 1  0.00000
HETATM     3 O                  39.92872  39.53413  38.10652    O   1 1  0.00000
HETATM     4 H                  40.91430  40.60249  42.27098    H   1 1  0.00000
HETATM     5 H                  39.56518  38.66722  38.10816    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -370.834507                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_110                                                             
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5  110.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.96105  40.05688  39.98958    Zn  1 1  0.00000
HETATM     2 O                  40.12040  40.27253  41.90656    O   1 1  0.00000
HETATM     3 O                  39.99495  39.54396  38.11933    O   1 1  0.00000
HETATM     4 H                  40.93990  40.58204  42.23580    H   1 1  0.00000
HETATM     5 H                  39.75569  38.64106  38.02969    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -371.971767                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_115                                                             
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5  115.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.92947  40.03611  39.99576    Zn  1 1  0.00000
HETATM     2 O                  40.18406  40.30750  41.89114    O   1 1  0.00000
HETATM     3 O                  40.03287  39.57845  38.11881    O   1 1  0.00000
HETATM     4 H                  40.93137  40.79254  42.17619    H   1 1  0.00000
HETATM     5 H                  40.20077  38.67549  37.94066    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -372.475197                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_120                                                             
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5  120.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.92050  39.99289  40.00696    Zn  1 1  0.00000
HETATM     2 O                  40.24543  40.41158  41.86783    O   1 1  0.00000
HETATM     3 O                  40.00211  39.61101  38.11214    O   1 1  0.00000
HETATM     4 H                  40.70371  41.20209  42.06606    H   1 1  0.00000
HETATM     5 H                  40.52472  38.90054  37.80028    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -372.503514                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_125                                                             
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5  125.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.92741  40.00984  40.00444    Zn  1 1  0.00000
HETATM     2 O                  40.25992  40.39587  41.87035    O   1 1  0.00000
HETATM     3 O                  39.96443  39.57875  38.12173    O   1 1  0.00000
HETATM     4 H                  40.93617  41.01194  42.07029    H   1 1  0.00000
HETATM     5 H                  40.21240  38.75293  37.76704    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -372.152901                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_130                                                             
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5  130.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.92718  40.01338  40.00424    Zn  1 1  0.00000
HETATM     2 O                  40.26832  40.37819  41.87431    O   1 1  0.00000
HETATM     3 O                  39.95658  39.58018  38.12211    O   1 1  0.00000
HETATM     4 H                  40.93362  40.99590  42.08992    H   1 1  0.00000
HETATM     5 H                  40.22059  38.79668  37.69176    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -371.550064                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_135                                                             
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5  135.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.93550  39.96015  40.01860    Zn  1 1  0.00000
HETATM     2 O                  40.25234  40.55587  41.83336    O   1 1  0.00000
HETATM     3 O                  39.95227  39.57581  38.12008    O   1 1  0.00000
HETATM     4 H                  40.46668  41.45652  41.97205    H   1 1  0.00000
HETATM     5 H                  40.46992  39.03842  37.56067    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -370.837830                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_140                                                             
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5  140.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.93257  39.95549  40.01888    Zn  1 1  0.00000
HETATM     2 O                  40.31634  40.37073  41.86427    O   1 1  0.00000
HETATM     3 O                  39.89648  39.77514  38.09226    O   1 1  0.00000
HETATM     4 H                  40.63735  41.22722  42.05880    H   1 1  0.00000
HETATM     5 H                  40.35880  39.34510  37.40667    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -370.088257                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_145                                                             
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5  145.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.92607  39.99746  40.01172    Zn  1 1  0.00000
HETATM     2 O                  40.26835  40.53805  41.83636    O   1 1  0.00000
HETATM     3 O                  39.95729  39.47335  38.14588    O   1 1  0.00000
HETATM     4 H                  40.96088  41.15112  41.98398    H   1 1  0.00000
HETATM     5 H                  40.25374  38.83242  37.53804    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -369.421246                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_150                                                             
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5  150.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.92547  39.99687  40.01248    Zn  1 1  0.00000
HETATM     2 O                  40.24163  40.53017  41.84508    O   1 1  0.00000
HETATM     3 O                  39.98816  39.48412  38.13626    O   1 1  0.00000
HETATM     4 H                  40.96038  41.10329  42.01262    H   1 1  0.00000
HETATM     5 H                  40.22678  38.87294  37.47374    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -368.846354                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_155                                                             
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5  155.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.92847  39.99250  40.01313    Zn  1 1  0.00000
HETATM     2 O                  40.24622  40.53668  41.84347    O   1 1  0.00000
HETATM     3 O                  39.97326  39.49247  38.13899    O   1 1  0.00000
HETATM     4 H                  40.98485  41.08628  42.00824    H   1 1  0.00000
HETATM     5 H                  40.17162  38.93775  37.41861    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -368.383032                                                       
END                                                                             
                                                                                
BIOGRF 200                                                                      
DESCRP  HOZnO_H_170                                                             
REMARK  B3LYP 6-311+G*                                                          
#               At1 At2 At3 Angle   Force1  Force2  dAngle/dIteration (MD only) 
ANGLE RESTRAINT    1   3   5  170.00 5000.00 10.0000 0.000000                   
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 Zn                 39.93926  39.96963  40.02405    Zn  1 1  0.00000
HETATM     2 O                  40.24927  40.68058  41.79527    O   1 1  0.00000
HETATM     3 O                  39.94788  39.42128  38.15631    O   1 1  0.00000
HETATM     4 H                  41.02050  41.19514  41.92821    H   1 1  0.00000
HETATM     5 H                  39.79080  39.15819  37.27997    H   1 1  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     3                                                        
CONECT     2     1     4                                                        
CONECT     3     1     5                                                        
CONECT     4     2                                                              
CONECT     5     3                                                              
UNIT ENERGY   kcal                                                              
ENERGY        -367.612256                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP H2Odiss_2free                                                            
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    19    30                                                            
CRYSTX     6.58000    5.30000   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    5   7  2.5000    0.00  2.5000  0.0000000       0       0      
BOND RESTRAINT    6   9  2.5000    0.00  2.5000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 H                  -0.34866   2.02624  30.53332    H   0 0  0.00000
HETATM     2 H                   2.93897   2.01994  30.51223    H   0 0  0.00000
HETATM     3 O                   0.59256   2.08617  30.28381    O   0 0  0.00000
HETATM     4 O                   3.88133   2.08426  30.27840    O   0 0  0.00000
HETATM     5 H                   0.72049   3.04074  30.37953    H   0 0  0.00000
HETATM     6 H                   3.99608   3.04004  30.36316    H   0 0  0.00000
HETATM     7 O                   0.87134   4.62430  27.96441    O   0 0  0.00000
HETATM     8 Zn                  0.85395   1.28469  28.04363    Zn  0 0  0.00000
HETATM     9 O                   4.15659   4.62311  27.95759    O   0 0  0.00000
HETATM    10 Zn                  4.14830   1.27843  28.03806    Zn  0 0  0.00000
HETATM    11 O                   2.49713   1.88976  27.16711    O   0 0  0.00000
HETATM    12 Zn                  2.50883   3.85979  27.20959    Zn  0 0  0.00000
HETATM    13 O                   5.79356   1.89018  27.16146    O   0 0  0.00000
HETATM    14 Zn                  5.80842   3.86128  27.21758    Zn  0 0  0.00000
HETATM    15 O                   2.51000   4.48561  25.27178    O   0 0  0.00000
HETATM    16 Zn                  2.51037   1.19583  25.28579    Zn  0 0  0.00000
HETATM    17 O                   5.80049   4.48258  25.27019    O   0 0  0.00000
HETATM    18 Zn                  5.79867   1.19336  25.28827    Zn  0 0  0.00000
HETATM    19 O                   0.86298   1.83019  24.35424    O   0 0  0.00000
HETATM    20 Zn                  0.86298   3.85426  24.35424    Zn  0 0  0.00000
HETATM    21 O                   4.15298   1.83019  24.35424    O   0 0  0.00000
HETATM    22 Zn                  4.15298   3.85426  24.35424    Zn  0 0  0.00000
HETATM    23 O                   0.86298   4.48019  22.45476    O   0 0  0.00000
HETATM    24 Zn                  0.86298   1.20426  22.45476    Zn  0 0  0.00000
HETATM    25 O                   4.15298   4.48019  22.45476    O   0 0  0.00000
HETATM    26 Zn                  4.15298   1.20426  22.45476    Zn  0 0  0.00000
HETATM    27 O                   2.50798   1.83019  21.50502    O   0 0  0.00000
HETATM    28 Zn                  2.50798   3.85426  21.50502    Zn  0 0  0.00000
HETATM    29 O                   5.79798   1.83019  21.50502    O   0 0  0.00000
HETATM    30 Zn                  5.79798   3.85426  21.50502    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3                                                              
CONECT     2     4                                                              
CONECT     3     1     5     8                                                  
CONECT     4     2     6    10                                                  
CONECT     5     3                                                              
CONECT     6     4                                                              
CONECT     7     8    12    14                                                  
CONECT     8     3     7    11    13                                            
CONECT     9    10    12    14                                                  
CONECT    10     4     9    11    13                                            
CONECT    11     8    10    12    16                                            
CONECT    12     7     9    11    15                                            
CONECT    13     8    10    14    18                                            
CONECT    14     7     9    13    17                                            
CONECT    15    12    16    20    22                                            
CONECT    16    11    15    19    21                                            
CONECT    17    14    18    20    22                                            
CONECT    18    13    17    19    21                                            
CONECT    19    16    18    20    24                                            
CONECT    20    15    17    19    23                                            
CONECT    21    16    18    22    26                                            
CONECT    22    15    17    21    25                                            
CONECT    23    20    24    28    30                                            
CONECT    24    19    23    27    29                                            
CONECT    25    22    26    28    30                                            
CONECT    26    21    25    27    29                                            
CONECT    27    24    26    28                                                  
CONECT    28    23    25    27                                                  
CONECT    29    24    26    30                                                  
CONECT    30    23    25    29                                                  
UNIT ENERGY   kcal                                                              
ENERGY       -2566.908683                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP H2Odiss_end                                                              
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    19    30                                                            
CRYSTX     6.58000    5.30000   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    5   7  2.5000    0.00  1.0000  0.0000000       0       0      
BOND RESTRAINT    6   9  1.1000    0.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 H                  -0.35004   2.35890  30.39225    H   0 0  0.00000
HETATM     2 H                   3.19646   2.70758  30.33846    H   0 0  0.00000
HETATM     3 O                   0.60617   2.26001  30.22521    O   0 0  0.00000
HETATM     4 O                   4.07915   2.70803  29.93215    O   0 0  0.00000
HETATM     5 H                   0.87228   3.18870  30.26290    H   0 0  0.00000
HETATM     6 H                   4.12244   3.67555  29.40393    H   0 0  0.00000
HETATM     7 O                   0.86048   4.61937  27.93552    O   0 0  0.00000
HETATM     8 Zn                  0.85757   1.27999  28.05297    Zn  0 0  0.00000
HETATM     9 O                   4.14306   4.55012  28.14273    O   0 0  0.00000
HETATM    10 Zn                  4.14848   1.24909  28.09502    Zn  0 0  0.00000
HETATM    11 O                   2.51273   1.85595  27.17610    O   0 0  0.00000
HETATM    12 Zn                  2.49653   3.83072  27.19351    Zn  0 0  0.00000
HETATM    13 O                   5.77954   1.86146  27.16807    O   0 0  0.00000
HETATM    14 Zn                  5.79275   3.83998  27.19930    Zn  0 0  0.00000
HETATM    15 O                   2.51243   4.47563  25.28521    O   0 0  0.00000
HETATM    16 Zn                  2.51057   1.18110  25.29435    Zn  0 0  0.00000
HETATM    17 O                   5.79093   4.46899  25.28349    O   0 0  0.00000
HETATM    18 Zn                  5.79296   1.17601  25.28390    Zn  0 0  0.00000
HETATM    19 O                   0.85991   1.82131  24.35904    O   0 0  0.00000
HETATM    20 Zn                  0.85991   3.84538  24.35904    Zn  0 0  0.00000
HETATM    21 O                   4.14991   1.82131  24.35904    O   0 0  0.00000
HETATM    22 Zn                  4.14991   3.84538  24.35904    Zn  0 0  0.00000
HETATM    23 O                   0.85991   4.47131  22.45956    O   0 0  0.00000
HETATM    24 Zn                  0.85991   1.19538  22.45956    Zn  0 0  0.00000
HETATM    25 O                   4.14991   4.47131  22.45956    O   0 0  0.00000
HETATM    26 Zn                  4.14991   1.19538  22.45956    Zn  0 0  0.00000
HETATM    27 O                   2.50491   1.82131  21.50982    O   0 0  0.00000
HETATM    28 Zn                  2.50491   3.84538  21.50982    Zn  0 0  0.00000
HETATM    29 O                   5.79491   1.82131  21.50982    O   0 0  0.00000
HETATM    30 Zn                  5.79491   3.84538  21.50982    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3                                                              
CONECT     2     4                                                              
CONECT     3     1     5     8                                                  
CONECT     4     2     6    10                                                  
CONECT     5     3                                                              
CONECT     6     4     9                                                        
CONECT     7     8    12    14                                                  
CONECT     8     3     7    11    13                                            
CONECT     9     6    10    12    14                                            
CONECT    10     4     9    11    13                                            
CONECT    11     8    10    12    16                                            
CONECT    12     7     9    11    15                                            
CONECT    13     8    10    14    18                                            
CONECT    14     7     9    13    17                                            
CONECT    15    12    16    20    22                                            
CONECT    16    11    15    19    21                                            
CONECT    17    14    18    20    22                                            
CONECT    18    13    17    19    21                                            
CONECT    19    16    18    20    24                                            
CONECT    20    15    17    19    23                                            
CONECT    21    16    18    22    26                                            
CONECT    22    15    17    21    25                                            
CONECT    23    20    24    28    30                                            
CONECT    24    19    23    27    29                                            
CONECT    25    22    26    28    30                                            
CONECT    26    21    25    27    29                                            
CONECT    27    24    26    28                                                  
CONECT    28    23    25    27                                                  
CONECT    29    24    26    30                                                  
CONECT    30    23    25    29                                                  
UNIT ENERGY   kcal                                                              
ENERGY       -2570.669664                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP water_zno_diss                                                           
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    37    72                                                            
CRYSTX     9.82500   10.55000   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   4.85086   2.40072  28.14965    O   0 0  0.00000
HETATM     2 O                   4.84990   7.65521  28.16226    O   0 0  0.00000
HETATM     3 O                   8.13050   2.39713  28.15771    O   0 0  0.00000
HETATM     4 O                   8.12862   7.67995  28.15390    O   0 0  0.00000
HETATM     5 O                   1.58220   2.38973  28.15138    O   0 0  0.00000
HETATM     6 O                   1.57742   7.67282  28.16055    O   0 0  0.00000
HETATM     7 Zn                  4.85088   4.34681  27.98502    Zn  0 0  0.00000
HETATM     8 Zn                  4.85636   9.60126  27.99591    Zn  0 0  0.00000
HETATM     9 Zn                  8.12546   4.33802  27.99005    Zn  0 0  0.00000
HETATM    10 Zn                  8.12475   9.62543  28.00338    Zn  0 0  0.00000
HETATM    11 Zn                  1.57842   4.33386  27.99032    Zn  0 0  0.00000
HETATM    12 Zn                  1.58032   9.61924  27.99092    Zn  0 0  0.00000
HETATM    13 O                   6.49095   5.01489  27.22216    O   0 0  0.00000
HETATM    14 O                   6.48568  -0.26207  27.22694    O   0 0  0.00000
HETATM    15 O                  -0.05716   5.01483  27.22851    O   0 0  0.00000
HETATM    16 O                   9.76605  -0.25727  27.22335    O   0 0  0.00000
HETATM    17 O                   3.21132   5.01374  27.21522    O   0 0  0.00000
HETATM    18 O                   3.22283  -0.26574  27.21757    O   0 0  0.00000
HETATM    19 Zn                  6.49505   6.98664  27.28273    Zn  0 0  0.00000
HETATM    20 Zn                  6.49039   1.71126  27.28252    Zn  0 0  0.00000
HETATM    21 Zn                 -0.05804   6.98655  27.28088    Zn  0 0  0.00000
HETATM    22 Zn                  9.77059   1.71339  27.28104    Zn  0 0  0.00000
HETATM    23 Zn                  3.21059   6.97764  27.28066    Zn  0 0  0.00000
HETATM    24 Zn                  3.21566   1.70139  27.27332    Zn  0 0  0.00000
HETATM    25 O                   6.48852   2.35518  25.35648    O   0 0  0.00000
HETATM    26 O                   6.48789   7.63395  25.34924    O   0 0  0.00000
HETATM    27 O                   9.76228   2.35639  25.34853    O   0 0  0.00000
HETATM    28 O                  -0.06146   7.63188  25.35549    O   0 0  0.00000
HETATM    29 O                   3.20686   2.35297  25.34802    O   0 0  0.00000
HETATM    30 O                   3.21433   7.62876  25.35453    O   0 0  0.00000
HETATM    31 Zn                  6.48688   4.35689  25.32160    Zn  0 0  0.00000
HETATM    32 Zn                  6.48634   9.63736  25.32932    Zn  0 0  0.00000
HETATM    33 Zn                 -0.05908   4.35791  25.31920    Zn  0 0  0.00000
HETATM    34 Zn                 -0.06694   9.63838  25.32490    Zn  0 0  0.00000
HETATM    35 Zn                  3.20864   4.34926  25.31476    Zn  0 0  0.00000
HETATM    36 Zn                  3.20715   9.62966  25.31455    Zn  0 0  0.00000
HETATM    37 O                   4.84908   4.99191  24.39299    O   0 0  0.00000
HETATM    38 O                   4.84908  -0.28309  24.39299    O   0 0  0.00000
HETATM    39 O                   8.12408   4.99191  24.39299    O   0 0  0.00000
HETATM    40 O                   8.12408  -0.28309  24.39299    O   0 0  0.00000
HETATM    41 O                   1.57408   4.99191  24.39299    O   0 0  0.00000
HETATM    42 O                   1.57408  -0.28309  24.39299    O   0 0  0.00000
HETATM    43 Zn                  4.84908   7.00960  24.39299    Zn  0 0  0.00000
HETATM    44 Zn                  4.84908   1.73460  24.39299    Zn  0 0  0.00000
HETATM    45 Zn                  8.12408   7.00960  24.39299    Zn  0 0  0.00000
HETATM    46 Zn                  8.12408   1.73460  24.39299    Zn  0 0  0.00000
HETATM    47 Zn                  1.57408   7.00960  24.39299    Zn  0 0  0.00000
HETATM    48 Zn                  1.57408   1.73460  24.39299    Zn  0 0  0.00000
HETATM    49 O                   4.84908   2.35441  22.50217    O   0 0  0.00000
HETATM    50 O                   4.84908   7.62941  22.50217    O   0 0  0.00000
HETATM    51 O                   8.12408   2.35441  22.50217    O   0 0  0.00000
HETATM    52 O                   8.12408   7.62941  22.50217    O   0 0  0.00000
HETATM    53 O                   1.57408   2.35441  22.50217    O   0 0  0.00000
HETATM    54 O                   1.57408   7.62941  22.50217    O   0 0  0.00000
HETATM    55 Zn                  4.84908   4.37210  22.50217    Zn  0 0  0.00000
HETATM    56 Zn                  4.84908   9.64710  22.50217    Zn  0 0  0.00000
HETATM    57 Zn                  8.12408   4.37210  22.50217    Zn  0 0  0.00000
HETATM    58 Zn                  8.12408   9.64710  22.50217    Zn  0 0  0.00000
HETATM    59 Zn                  1.57408   4.37210  22.50217    Zn  0 0  0.00000
HETATM    60 Zn                  1.57408   9.64710  22.50217    Zn  0 0  0.00000
HETATM    61 O                   6.48658   4.99191  21.55676    O   0 0  0.00000
HETATM    62 O                   6.48658  -0.28309  21.55676    O   0 0  0.00000
HETATM    63 O                   9.76158   4.99191  21.55676    O   0 0  0.00000
HETATM    64 O                   9.76158  -0.28309  21.55676    O   0 0  0.00000
HETATM    65 O                   3.21158   4.99191  21.55676    O   0 0  0.00000
HETATM    66 O                   3.21158  -0.28309  21.55676    O   0 0  0.00000
HETATM    67 Zn                  6.48658   7.00960  21.55676    Zn  0 0  0.00000
HETATM    68 Zn                  6.48658   1.73460  21.55676    Zn  0 0  0.00000
HETATM    69 Zn                  9.76158   7.00960  21.55676    Zn  0 0  0.00000
HETATM    70 Zn                  9.76158   1.73460  21.55676    Zn  0 0  0.00000
HETATM    71 Zn                  3.21158   7.00960  21.55676    Zn  0 0  0.00000
HETATM    72 Zn                  3.21158   1.73460  21.55676    Zn  0 0  0.00000
HETATM    73 H                   5.91337   2.62477  49.84097    H   0 0  0.00000
HETATM    74 H                   7.19212   3.28969  50.13285    H   0 0  0.00000
HETATM    75 O                   6.25674   3.44795  50.16634    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     7    20    24                                                  
CONECT     2     8    19    23                                                  
CONECT     3     9    20    22                                                  
CONECT     4    10    19    21                                                  
CONECT     5    11    22    24                                                  
CONECT     6    12    21    23                                                  
CONECT     7     1    13    17                                                  
CONECT     8     2    14    18                                                  
CONECT     9     3    13    15                                                  
CONECT    10     4    14    16                                                  
CONECT    11     5    15    17                                                  
CONECT    12     6    16    18                                                  
CONECT    13     7     9    19    31                                            
CONECT    14     8    10    20    32                                            
CONECT    15     9    11    21    33                                            
CONECT    16    10    12    22    34                                            
CONECT    17     7    11    23    35                                            
CONECT    18     8    12    24    36                                            
CONECT    19     2     4    13    26                                            
CONECT    20     1     3    14    25                                            
CONECT    21     4     6    15    28                                            
CONECT    22     3     5    16    27                                            
CONECT    23     2     6    17    30                                            
CONECT    24     1     5    18    29                                            
CONECT    25    20    31    44    46                                            
CONECT    26    19    32    43    45                                            
CONECT    27    22    33    46    48                                            
CONECT    28    21    34    45    47                                            
CONECT    29    24    35    44    48                                            
CONECT    30    23    36    43    47                                            
CONECT    31    13    25    37    39                                            
CONECT    32    14    26    38    40                                            
CONECT    33    15    27    39    41                                            
CONECT    34    16    28    40    42                                            
CONECT    35    17    29    37    41                                            
CONECT    36    18    30    38    42                                            
CONECT    37    31    35    43    55                                            
CONECT    38    32    36    44    56                                            
CONECT    39    31    33    45    57                                            
CONECT    40    32    34    46    58                                            
CONECT    41    33    35    47    59                                            
CONECT    42    34    36    48    60                                            
CONECT    43    26    30    37    50                                            
CONECT    44    25    29    38    49                                            
CONECT    45    26    28    39    52                                            
CONECT    46    25    27    40    51                                            
CONECT    47    28    30    41    54                                            
CONECT    48    27    29    42    53                                            
CONECT    49    44    55    68    72                                            
CONECT    50    43    56    67    71                                            
CONECT    51    46    57    68    70                                            
CONECT    52    45    58    67    69                                            
CONECT    53    48    59    70    72                                            
CONECT    54    47    60    69    71                                            
CONECT    55    37    49    61    65                                            
CONECT    56    38    50    62    66                                            
CONECT    57    39    51    61    63                                            
CONECT    58    40    52    62    64                                            
CONECT    59    41    53    63    65                                            
CONECT    60    42    54    64    66                                            
CONECT    61    55    57    67                                                  
CONECT    62    56    58    68                                                  
CONECT    63    57    59    69                                                  
CONECT    64    58    60    70                                                  
CONECT    65    55    59    71                                                  
CONECT    66    56    60    72                                                  
CONECT    67    50    52    61                                                  
CONECT    68    49    51    62                                                  
CONECT    69    52    54    63                                                  
CONECT    70    51    53    64                                                  
CONECT    71    50    54    65                                                  
CONECT    72    49    53    66                                                  
CONECT    73    75                                                              
CONECT    74    75                                                              
CONECT    75    73    74                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -6328.611148                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_clean                                                               
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    37    72                                                            
CRYSTX     9.82500   10.55000   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   4.08835   2.37715  28.31651    O   0 0  0.00000
HETATM     2 O                   4.09483   7.64135  28.32286    O   0 0  0.00000
HETATM     3 O                   7.37028   2.38155  28.32314    O   0 0  0.00000
HETATM     4 O                   7.36812   7.64817  28.32354    O   0 0  0.00000
HETATM     5 O                   0.82328   2.36739  28.31982    O   0 0  0.00000
HETATM     6 O                   0.81988   7.65034  28.32920    O   0 0  0.00000
HETATM     7 Zn                  4.09602   4.31850  28.13882    Zn  0 0  0.00000
HETATM     8 Zn                  4.09181   9.58003  28.14334    Zn  0 0  0.00000
HETATM     9 Zn                  7.37001   4.32310  28.14684    Zn  0 0  0.00000
HETATM    10 Zn                  7.37504   9.58724  28.16000    Zn  0 0  0.00000
HETATM    11 Zn                  0.81674   4.30822  28.14274    Zn  0 0  0.00000
HETATM    12 Zn                  0.81669   9.59226  28.15347    Zn  0 0  0.00000
HETATM    13 O                   5.73249   4.99449  27.37046    O   0 0  0.00000
HETATM    14 O                   5.73607  -0.28014  27.38373    O   0 0  0.00000
HETATM    15 O                   9.01034   4.99799  27.37368    O   0 0  0.00000
HETATM    16 O                   9.00907  -0.27516  27.38556    O   0 0  0.00000
HETATM    17 O                   2.45067   4.99150  27.38171    O   0 0  0.00000
HETATM    18 O                   2.46065  -0.28170  27.37835    O   0 0  0.00000
HETATM    19 Zn                  5.72926   6.96163  27.44218    Zn  0 0  0.00000
HETATM    20 Zn                  5.73210   1.68866  27.44472    Zn  0 0  0.00000
HETATM    21 Zn                  9.00329   6.96827  27.44193    Zn  0 0  0.00000
HETATM    22 Zn                  9.01073   1.69455  27.43293    Zn  0 0  0.00000
HETATM    23 Zn                  2.44976   6.95902  27.44718    Zn  0 0  0.00000
HETATM    24 Zn                  2.45323   1.68877  27.42968    Zn  0 0  0.00000
HETATM    25 O                   5.72890   2.34434  25.50943    O   0 0  0.00000
HETATM    26 O                   5.72738   7.62077  25.50986    O   0 0  0.00000
HETATM    27 O                   9.01046   2.34551  25.50835    O   0 0  0.00000
HETATM    28 O                   9.00214   7.62313  25.51113    O   0 0  0.00000
HETATM    29 O                   2.45433   2.35022  25.51146    O   0 0  0.00000
HETATM    30 O                   2.45256   7.61973  25.51853    O   0 0  0.00000
HETATM    31 Zn                  5.73083   4.34633  25.46745    Zn  0 0  0.00000
HETATM    32 Zn                  5.72973   9.62356  25.47602    Zn  0 0  0.00000
HETATM    33 Zn                  9.00736   4.34257  25.47200    Zn  0 0  0.00000
HETATM    34 Zn                  9.00379   9.62582  25.47010    Zn  0 0  0.00000
HETATM    35 Zn                  2.45815   4.34986  25.47276    Zn  0 0  0.00000
HETATM    36 Zn                  2.46093   9.62129  25.46972    Zn  0 0  0.00000
HETATM    37 O                   4.09381   4.98680  24.54603    O   0 0  0.00000
HETATM    38 O                   4.09381  -0.28820  24.54603    O   0 0  0.00000
HETATM    39 O                   7.36881   4.98680  24.54603    O   0 0  0.00000
HETATM    40 O                   7.36881  -0.28820  24.54603    O   0 0  0.00000
HETATM    41 O                   0.81881   4.98680  24.54603    O   0 0  0.00000
HETATM    42 O                   0.81881  -0.28820  24.54603    O   0 0  0.00000
HETATM    43 Zn                  4.09381   7.00449  24.54603    Zn  0 0  0.00000
HETATM    44 Zn                  4.09381   1.72949  24.54603    Zn  0 0  0.00000
HETATM    45 Zn                  7.36881   7.00449  24.54603    Zn  0 0  0.00000
HETATM    46 Zn                  7.36881   1.72949  24.54603    Zn  0 0  0.00000
HETATM    47 Zn                  0.81881   7.00449  24.54603    Zn  0 0  0.00000
HETATM    48 Zn                  0.81881   1.72949  24.54603    Zn  0 0  0.00000
HETATM    49 O                   4.09381   2.34930  22.65521    O   0 0  0.00000
HETATM    50 O                   4.09381   7.62430  22.65521    O   0 0  0.00000
HETATM    51 O                   7.36881   2.34930  22.65521    O   0 0  0.00000
HETATM    52 O                   7.36881   7.62430  22.65521    O   0 0  0.00000
HETATM    53 O                   0.81881   2.34930  22.65521    O   0 0  0.00000
HETATM    54 O                   0.81881   7.62430  22.65521    O   0 0  0.00000
HETATM    55 Zn                  4.09381   4.36699  22.65521    Zn  0 0  0.00000
HETATM    56 Zn                  4.09381   9.64199  22.65521    Zn  0 0  0.00000
HETATM    57 Zn                  7.36881   4.36699  22.65521    Zn  0 0  0.00000
HETATM    58 Zn                  7.36881   9.64199  22.65521    Zn  0 0  0.00000
HETATM    59 Zn                  0.81881   4.36699  22.65521    Zn  0 0  0.00000
HETATM    60 Zn                  0.81881   9.64199  22.65521    Zn  0 0  0.00000
HETATM    61 O                   5.73131   4.98680  21.70980    O   0 0  0.00000
HETATM    62 O                   5.73131  -0.28820  21.70980    O   0 0  0.00000
HETATM    63 O                   9.00631   4.98680  21.70980    O   0 0  0.00000
HETATM    64 O                   9.00631  -0.28820  21.70980    O   0 0  0.00000
HETATM    65 O                   2.45631   4.98680  21.70980    O   0 0  0.00000
HETATM    66 O                   2.45631  -0.28820  21.70980    O   0 0  0.00000
HETATM    67 Zn                  5.73131   7.00449  21.70980    Zn  0 0  0.00000
HETATM    68 Zn                  5.73131   1.72949  21.70980    Zn  0 0  0.00000
HETATM    69 Zn                  9.00631   7.00449  21.70980    Zn  0 0  0.00000
HETATM    70 Zn                  9.00631   1.72949  21.70980    Zn  0 0  0.00000
HETATM    71 Zn                  2.45631   7.00449  21.70980    Zn  0 0  0.00000
HETATM    72 Zn                  2.45631   1.72949  21.70980    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     7    20    24                                                  
CONECT     2     8    19    23                                                  
CONECT     3     9    20    22                                                  
CONECT     4    10    19    21                                                  
CONECT     5    11    22    24                                                  
CONECT     6    12    21    23                                                  
CONECT     7     1    13    17                                                  
CONECT     8     2    14    18                                                  
CONECT     9     3    13    15                                                  
CONECT    10     4    14    16                                                  
CONECT    11     5    15    17                                                  
CONECT    12     6    16    18                                                  
CONECT    13     7     9    19    31                                            
CONECT    14     8    10    20    32                                            
CONECT    15     9    11    21    33                                            
CONECT    16    10    12    22    34                                            
CONECT    17     7    11    23    35                                            
CONECT    18     8    12    24    36                                            
CONECT    19     2     4    13    26                                            
CONECT    20     1     3    14    25                                            
CONECT    21     4     6    15    28                                            
CONECT    22     3     5    16    27                                            
CONECT    23     2     6    17    30                                            
CONECT    24     1     5    18    29                                            
CONECT    25    20    31    44    46                                            
CONECT    26    19    32    43    45                                            
CONECT    27    22    33    46    48                                            
CONECT    28    21    34    45    47                                            
CONECT    29    24    35    44    48                                            
CONECT    30    23    36    43    47                                            
CONECT    31    13    25    37    39                                            
CONECT    32    14    26    38    40                                            
CONECT    33    15    27    39    41                                            
CONECT    34    16    28    40    42                                            
CONECT    35    17    29    37    41                                            
CONECT    36    18    30    38    42                                            
CONECT    37    31    35    43    55                                            
CONECT    38    32    36    44    56                                            
CONECT    39    31    33    45    57                                            
CONECT    40    32    34    46    58                                            
CONECT    41    33    35    47    59                                            
CONECT    42    34    36    48    60                                            
CONECT    43    26    30    37    50                                            
CONECT    44    25    29    38    49                                            
CONECT    45    26    28    39    52                                            
CONECT    46    25    27    40    51                                            
CONECT    47    28    30    41    54                                            
CONECT    48    27    29    42    53                                            
CONECT    49    44    55    68    72                                            
CONECT    50    43    56    67    71                                            
CONECT    51    46    57    68    70                                            
CONECT    52    45    58    67    69                                            
CONECT    53    48    59    70    72                                            
CONECT    54    47    60    69    71                                            
CONECT    55    37    49    61    65                                            
CONECT    56    38    50    62    66                                            
CONECT    57    39    51    61    63                                            
CONECT    58    40    52    62    64                                            
CONECT    59    41    53    63    65                                            
CONECT    60    42    54    64    66                                            
CONECT    61    55    57    67                                                  
CONECT    62    56    58    68                                                  
CONECT    63    57    59    69                                                  
CONECT    64    58    60    70                                                  
CONECT    65    55    59    71                                                  
CONECT    66    56    60    72                                                  
CONECT    67    50    52    61                                                  
CONECT    68    49    51    62                                                  
CONECT    69    52    54    63                                                  
CONECT    70    51    53    64                                                  
CONECT    71    50    54    65                                                  
CONECT    72    49    53    66                                                  
UNIT ENERGY   kcal                                                              
ENERGY       -6071.306641                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  zno_clean                                                               
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    37    72                                                            
CRYSTX     9.82500   10.55000   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   4.09307   2.37317  28.32722    O   0 0  0.00000
HETATM     2 O                   4.09308   7.64132  28.31651    O   0 0  0.00000
HETATM     3 O                   7.36248   2.36354  28.33460    O   0 0  0.00000
HETATM     4 O                   7.37005   7.64585  28.32293    O   0 0  0.00000
HETATM     5 O                   0.81641   2.37358  28.32419    O   0 0  0.00000
HETATM     6 O                   0.81755   7.64013  28.33252    O   0 0  0.00000
HETATM     7 Zn                  4.09032   4.30826  28.15355    Zn  0 0  0.00000
HETATM     8 Zn                  4.09781   9.58056  28.15135    Zn  0 0  0.00000
HETATM     9 Zn                  7.37186   4.30494  28.14775    Zn  0 0  0.00000
HETATM    10 Zn                  7.36522   9.58785  28.14869    Zn  0 0  0.00000
HETATM    11 Zn                  0.82146   4.31401  28.14524    Zn  0 0  0.00000
HETATM    12 Zn                  0.81696   9.58457  28.14777    Zn  0 0  0.00000
HETATM    13 O                   5.72782   4.98758  27.38230    O   0 0  0.00000
HETATM    14 O                   5.73005  -0.28295  27.37606    O   0 0  0.00000
HETATM    15 O                   9.00965   4.99134  27.38159    O   0 0  0.00000
HETATM    16 O                   9.00761  -0.28379  27.38295    O   0 0  0.00000
HETATM    17 O                   2.45442   4.99635  27.38013    O   0 0  0.00000
HETATM    18 O                   2.46080  -0.28014  27.38679    O   0 0  0.00000
HETATM    19 Zn                  5.73531   6.95724  27.43963    Zn  0 0  0.00000
HETATM    20 Zn                  5.72855   1.69036  27.44055    Zn  0 0  0.00000
HETATM    21 Zn                  9.00530   6.96155  27.43727    Zn  0 0  0.00000
HETATM    22 Zn                  8.99701   1.68792  27.43926    Zn  0 0  0.00000
HETATM    23 Zn                  2.44791   6.96257  27.44003    Zn  0 0  0.00000
HETATM    24 Zn                  2.45026   1.69124  27.44908    Zn  0 0  0.00000
HETATM    25 O                   5.73557   2.34697  25.51447    O   0 0  0.00000
HETATM    26 O                   5.73541   7.62508  25.50816    O   0 0  0.00000
HETATM    27 O                   9.00396   2.34586  25.51538    O   0 0  0.00000
HETATM    28 O                   9.00478   7.62666  25.51339    O   0 0  0.00000
HETATM    29 O                   2.45667   2.34268  25.51397    O   0 0  0.00000
HETATM    30 O                   2.45570   7.62539  25.51452    O   0 0  0.00000
HETATM    31 Zn                  5.73444   4.34995  25.47067    Zn  0 0  0.00000
HETATM    32 Zn                  5.73206   9.62116  25.46632    Zn  0 0  0.00000
HETATM    33 Zn                  9.00244   4.35015  25.46989    Zn  0 0  0.00000
HETATM    34 Zn                  9.00490   9.62390  25.47010    Zn  0 0  0.00000
HETATM    35 Zn                  2.46096   4.35095  25.46987    Zn  0 0  0.00000
HETATM    36 Zn                  2.45724   9.63353  25.47599    Zn  0 0  0.00000
HETATM    37 O                   4.09455   4.98805  24.54499    O   0 0  0.00000
HETATM    38 O                   4.09455  -0.28695  24.54499    O   0 0  0.00000
HETATM    39 O                   7.36955   4.98805  24.54499    O   0 0  0.00000
HETATM    40 O                   7.36955  -0.28695  24.54499    O   0 0  0.00000
HETATM    41 O                   0.81955   4.98805  24.54499    O   0 0  0.00000
HETATM    42 O                   0.81955  -0.28695  24.54499    O   0 0  0.00000
HETATM    43 Zn                  4.09455   7.00574  24.54499    Zn  0 0  0.00000
HETATM    44 Zn                  4.09455   1.73074  24.54499    Zn  0 0  0.00000
HETATM    45 Zn                  7.36955   7.00574  24.54499    Zn  0 0  0.00000
HETATM    46 Zn                  7.36955   1.73074  24.54499    Zn  0 0  0.00000
HETATM    47 Zn                  0.81955   7.00574  24.54499    Zn  0 0  0.00000
HETATM    48 Zn                  0.81955   1.73074  24.54499    Zn  0 0  0.00000
HETATM    49 O                   4.09455   2.35055  22.65417    O   0 0  0.00000
HETATM    50 O                   4.09455   7.62555  22.65417    O   0 0  0.00000
HETATM    51 O                   7.36955   2.35055  22.65417    O   0 0  0.00000
HETATM    52 O                   7.36955   7.62555  22.65417    O   0 0  0.00000
HETATM    53 O                   0.81955   2.35055  22.65417    O   0 0  0.00000
HETATM    54 O                   0.81955   7.62555  22.65417    O   0 0  0.00000
HETATM    55 Zn                  4.09455   4.36824  22.65417    Zn  0 0  0.00000
HETATM    56 Zn                  4.09455   9.64324  22.65417    Zn  0 0  0.00000
HETATM    57 Zn                  7.36955   4.36824  22.65417    Zn  0 0  0.00000
HETATM    58 Zn                  7.36955   9.64324  22.65417    Zn  0 0  0.00000
HETATM    59 Zn                  0.81955   4.36824  22.65417    Zn  0 0  0.00000
HETATM    60 Zn                  0.81955   9.64324  22.65417    Zn  0 0  0.00000
HETATM    61 O                   5.73205   4.98805  21.70876    O   0 0  0.00000
HETATM    62 O                   5.73205  -0.28695  21.70876    O   0 0  0.00000
HETATM    63 O                   9.00705   4.98805  21.70876    O   0 0  0.00000
HETATM    64 O                   9.00705  -0.28695  21.70876    O   0 0  0.00000
HETATM    65 O                   2.45705   4.98805  21.70876    O   0 0  0.00000
HETATM    66 O                   2.45705  -0.28695  21.70876    O   0 0  0.00000
HETATM    67 Zn                  5.73205   7.00574  21.70876    Zn  0 0  0.00000
HETATM    68 Zn                  5.73205   1.73074  21.70876    Zn  0 0  0.00000
HETATM    69 Zn                  9.00705   7.00574  21.70876    Zn  0 0  0.00000
HETATM    70 Zn                  9.00705   1.73074  21.70876    Zn  0 0  0.00000
HETATM    71 Zn                  2.45705   7.00574  21.70876    Zn  0 0  0.00000
HETATM    72 Zn                  2.45705   1.73074  21.70876    Zn  0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     7    20    24                                                  
CONECT     2     8    19    23                                                  
CONECT     3     9    20    22                                                  
CONECT     4    10    19    21                                                  
CONECT     5    11    22    24                                                  
CONECT     6    12    21    23                                                  
CONECT     7     1    13    17                                                  
CONECT     8     2    14    18                                                  
CONECT     9     3    13    15                                                  
CONECT    10     4    14    16                                                  
CONECT    11     5    15    17                                                  
CONECT    12     6    16    18                                                  
CONECT    13     7     9    19    31                                            
CONECT    14     8    10    20    32                                            
CONECT    15     9    11    21    33                                            
CONECT    16    10    12    22    34                                            
CONECT    17     7    11    23    35                                            
CONECT    18     8    12    24    36                                            
CONECT    19     2     4    13    26                                            
CONECT    20     1     3    14    25                                            
CONECT    21     4     6    15    28                                            
CONECT    22     3     5    16    27                                            
CONECT    23     2     6    17    30                                            
CONECT    24     1     5    18    29                                            
CONECT    25    20    31    44    46                                            
CONECT    26    19    32    43    45                                            
CONECT    27    22    33    46    48                                            
CONECT    28    21    34    45    47                                            
CONECT    29    24    35    44    48                                            
CONECT    30    23    36    43    47                                            
CONECT    31    13    25    37    39                                            
CONECT    32    14    26    38    40                                            
CONECT    33    15    27    39    41                                            
CONECT    34    16    28    40    42                                            
CONECT    35    17    29    37    41                                            
CONECT    36    18    30    38    42                                            
CONECT    37    31    35    43    55                                            
CONECT    38    32    36    44    56                                            
CONECT    39    31    33    45    57                                            
CONECT    40    32    34    46    58                                            
CONECT    41    33    35    47    59                                            
CONECT    42    34    36    48    60                                            
CONECT    43    26    30    37    50                                            
CONECT    44    25    29    38    49                                            
CONECT    45    26    28    39    52                                            
CONECT    46    25    27    40    51                                            
CONECT    47    28    30    41    54                                            
CONECT    48    27    29    42    53                                            
CONECT    49    44    55    68    72                                            
CONECT    50    43    56    67    71                                            
CONECT    51    46    57    68    70                                            
CONECT    52    45    58    67    69                                            
CONECT    53    48    59    70    72                                            
CONECT    54    47    60    69    71                                            
CONECT    55    37    49    61    65                                            
CONECT    56    38    50    62    66                                            
CONECT    57    39    51    61    63                                            
CONECT    58    40    52    62    64                                            
CONECT    59    41    53    63    65                                            
CONECT    60    42    54    64    66                                            
CONECT    61    55    57    67                                                  
CONECT    62    56    58    68                                                  
CONECT    63    57    59    69                                                  
CONECT    64    58    60    70                                                  
CONECT    65    55    59    71                                                  
CONECT    66    56    60    72                                                  
CONECT    67    50    52    61                                                  
CONECT    68    49    51    62                                                  
CONECT    69    52    54    63                                                  
CONECT    70    51    53    64                                                  
CONECT    71    50    54    65                                                  
CONECT    72    49    53    66                                                  
UNIT ENERGY   kcal                                                              
ENERGY       -6071.339353                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  water_zno_a                                                             
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    37    72                                                            
CRYSTX     9.82500   10.55000   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   4.83158   2.33131  28.31181    O   0 0  0.00000
HETATM     2 O                   4.85855   7.66318  28.29218    O   0 0  0.00000
HETATM     3 O                   8.05517   2.40475  28.36371    O   0 0  0.00000
HETATM     4 O                   8.13054   7.66660  28.28208    O   0 0  0.00000
HETATM     5 O                   1.54983   2.39064  28.27441    O   0 0  0.00000
HETATM     6 O                   1.58978   7.63547  28.28243    O   0 0  0.00000
HETATM     7 Zn                  4.93259   4.31952  28.20572    Zn  0 0  0.00000
HETATM     8 Zn                  4.84748   9.60233  28.11500    Zn  0 0  0.00000
HETATM     9 Zn                  8.12288   4.37285  28.11251    Zn  0 0  0.00000
HETATM    10 Zn                  8.11424   9.60932  28.12999    Zn  0 0  0.00000
HETATM    11 Zn                  1.59893   4.33721  28.12162    Zn  0 0  0.00000
HETATM    12 Zn                  1.56997   9.57820  28.11258    Zn  0 0  0.00000
HETATM    13 O                   6.49083   5.02307  27.30983    O   0 0  0.00000
HETATM    14 O                   6.48238  -0.26972  27.33555    O   0 0  0.00000
HETATM    15 O                  -0.04717   5.00035  27.35153    O   0 0  0.00000
HETATM    16 O                   9.75307  -0.26220  27.36521    O   0 0  0.00000
HETATM    17 O                   3.27321   4.96987  27.38195    O   0 0  0.00000
HETATM    18 O                   3.20412  -0.28023  27.34658    O   0 0  0.00000
HETATM    19 Zn                  6.48858   6.97951  27.40991    Zn  0 0  0.00000
HETATM    20 Zn                  6.47729   1.68624  27.30836    Zn  0 0  0.00000
HETATM    21 Zn                 -0.06128   6.97290  27.41033    Zn  0 0  0.00000
HETATM    22 Zn                  9.71061   1.70602  27.44809    Zn  0 0  0.00000
HETATM    23 Zn                  3.23365   6.95116  27.41258    Zn  0 0  0.00000
HETATM    24 Zn                  3.17587   1.68247  27.40697    Zn  0 0  0.00000
HETATM    25 O                   6.48779   2.37098  25.44956    O   0 0  0.00000
HETATM    26 O                   6.48896   7.63605  25.47880    O   0 0  0.00000
HETATM    27 O                   9.75500   2.35428  25.50209    O   0 0  0.00000
HETATM    28 O                  -0.06373   7.63860  25.48159    O   0 0  0.00000
HETATM    29 O                   3.20573   2.36430  25.48770    O   0 0  0.00000
HETATM    30 O                   3.20986   7.62626  25.48900    O   0 0  0.00000
HETATM    31 Zn                  6.48208   4.36016  25.43032    Zn  0 0  0.00000
HETATM    32 Zn                  6.49051   9.63366  25.43237    Zn  0 0  0.00000
HETATM    33 Zn                 -0.05688   4.36439  25.44635    Zn  0 0  0.00000
HETATM    34 Zn                 -0.06037   9.64242  25.44762    Zn  0 0  0.00000
HETATM    35 Zn                  3.22106   4.36688  25.45872    Zn  0 0  0.00000
HETATM    36 Zn                  3.21269   9.63569  25.44038    Zn  0 0  0.00000
HETATM    37 O                   4.85011   5.00241  24.51193    O   0 0  0.00000
HETATM    38 O                   4.85011  -0.27259  24.51193    O   0 0  0.00000
HETATM    39 O                   8.12511   5.00241  24.51193    O   0 0  0.00000
HETATM    40 O                   8.12511  -0.27259  24.51193    O   0 0  0.00000
HETATM    41 O                   1.57511   5.00241  24.51193    O   0 0  0.00000
HETATM    42 O                   1.57511  -0.27259  24.51193    O   0 0  0.00000
HETATM    43 Zn                  4.85011   7.02010  24.51193    Zn  0 0  0.00000
HETATM    44 Zn                  4.85011   1.74510  24.51193    Zn  0 0  0.00000
HETATM    45 Zn                  8.12511   7.02010  24.51193    Zn  0 0  0.00000
HETATM    46 Zn                  8.12511   1.74510  24.51193    Zn  0 0  0.00000
HETATM    47 Zn                  1.57511   7.02010  24.51193    Zn  0 0  0.00000
HETATM    48 Zn                  1.57511   1.74510  24.51193    Zn  0 0  0.00000
HETATM    49 O                   4.85011   2.36491  22.62111    O   0 0  0.00000
HETATM    50 O                   4.85011   7.63991  22.62111    O   0 0  0.00000
HETATM    51 O                   8.12511   2.36491  22.62111    O   0 0  0.00000
HETATM    52 O                   8.12511   7.63991  22.62111    O   0 0  0.00000
HETATM    53 O                   1.57511   2.36491  22.62111    O   0 0  0.00000
HETATM    54 O                   1.57511   7.63991  22.62111    O   0 0  0.00000
HETATM    55 Zn                  4.85011   4.38260  22.62111    Zn  0 0  0.00000
HETATM    56 Zn                  4.85011   9.65760  22.62111    Zn  0 0  0.00000
HETATM    57 Zn                  8.12511   4.38260  22.62111    Zn  0 0  0.00000
HETATM    58 Zn                  8.12511   9.65760  22.62111    Zn  0 0  0.00000
HETATM    59 Zn                  1.57511   4.38260  22.62111    Zn  0 0  0.00000
HETATM    60 Zn                  1.57511   9.65760  22.62111    Zn  0 0  0.00000
HETATM    61 O                   6.48761   5.00241  21.67570    O   0 0  0.00000
HETATM    62 O                   6.48761  -0.27259  21.67570    O   0 0  0.00000
HETATM    63 O                   9.76261   5.00241  21.67570    O   0 0  0.00000
HETATM    64 O                   9.76261  -0.27259  21.67570    O   0 0  0.00000
HETATM    65 O                   3.21261   5.00241  21.67570    O   0 0  0.00000
HETATM    66 O                   3.21261  -0.27259  21.67570    O   0 0  0.00000
HETATM    67 Zn                  6.48761   7.02010  21.67570    Zn  0 0  0.00000
HETATM    68 Zn                  6.48761   1.74510  21.67570    Zn  0 0  0.00000
HETATM    69 Zn                  9.76261   7.02010  21.67570    Zn  0 0  0.00000
HETATM    70 Zn                  9.76261   1.74510  21.67570    Zn  0 0  0.00000
HETATM    71 Zn                  3.21261   7.02010  21.67570    Zn  0 0  0.00000
HETATM    72 Zn                  3.21261   1.74510  21.67570    Zn  0 0  0.00000
HETATM    73 H                   5.52492   2.49656  29.75559    H   0 0  0.00000
HETATM    74 H                   7.14050   2.69416  29.67494    H   0 0  0.00000
HETATM    75 O                   6.28789   3.13110  30.07297    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     7    20    24    73                                            
CONECT     2     8    19    23                                                  
CONECT     3     9    20    22    74                                            
CONECT     4    10    19    21                                                  
CONECT     5    11    22    24                                                  
CONECT     6    12    21    23                                                  
CONECT     7     1    13    17                                                  
CONECT     8     2    14    18                                                  
CONECT     9     3    13    15                                                  
CONECT    10     4    14    16                                                  
CONECT    11     5    15    17                                                  
CONECT    12     6    16    18                                                  
CONECT    13     7     9    19    31                                            
CONECT    14     8    10    20    32                                            
CONECT    15     9    11    21    33                                            
CONECT    16    10    12    22    34                                            
CONECT    17     7    11    23    35                                            
CONECT    18     8    12    24    36                                            
CONECT    19     2     4    13    26                                            
CONECT    20     1     3    14    25                                            
CONECT    21     4     6    15    28                                            
CONECT    22     3     5    16    27                                            
CONECT    23     2     6    17    30                                            
CONECT    24     1     5    18    29                                            
CONECT    25    20    31    44    46                                            
CONECT    26    19    32    43    45                                            
CONECT    27    22    33    46    48                                            
CONECT    28    21    34    45    47                                            
CONECT    29    24    35    44    48                                            
CONECT    30    23    36    43    47                                            
CONECT    31    13    25    37    39                                            
CONECT    32    14    26    38    40                                            
CONECT    33    15    27    39    41                                            
CONECT    34    16    28    40    42                                            
CONECT    35    17    29    37    41                                            
CONECT    36    18    30    38    42                                            
CONECT    37    31    35    43    55                                            
CONECT    38    32    36    44    56                                            
CONECT    39    31    33    45    57                                            
CONECT    40    32    34    46    58                                            
CONECT    41    33    35    47    59                                            
CONECT    42    34    36    48    60                                            
CONECT    43    26    30    37    50                                            
CONECT    44    25    29    38    49                                            
CONECT    45    26    28    39    52                                            
CONECT    46    25    27    40    51                                            
CONECT    47    28    30    41    54                                            
CONECT    48    27    29    42    53                                            
CONECT    49    44    55    68    72                                            
CONECT    50    43    56    67    71                                            
CONECT    51    46    57    68    70                                            
CONECT    52    45    58    67    69                                            
CONECT    53    48    59    70    72                                            
CONECT    54    47    60    69    71                                            
CONECT    55    37    49    61    65                                            
CONECT    56    38    50    62    66                                            
CONECT    57    39    51    61    63                                            
CONECT    58    40    52    62    64                                            
CONECT    59    41    53    63    65                                            
CONECT    60    42    54    64    66                                            
CONECT    61    55    57    67                                                  
CONECT    62    56    58    68                                                  
CONECT    63    57    59    69                                                  
CONECT    64    58    60    70                                                  
CONECT    65    55    59    71                                                  
CONECT    66    56    60    72                                                  
CONECT    67    50    52    61                                                  
CONECT    68    49    51    62                                                  
CONECT    69    52    54    63                                                  
CONECT    70    51    53    64                                                  
CONECT    71    50    54    65                                                  
CONECT    72    49    53    66                                                  
CONECT    73     1    75                                                        
CONECT    74     3    75                                                        
CONECT    75    73    74                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -6339.744034                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  water_zno_b                                                             
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    37    72                                                            
CRYSTX     9.82500   10.55000   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   4.08977   2.38032  28.27252    O   0 0  0.00000
HETATM     2 O                   4.11284   7.62057  28.35179    O   0 0  0.00000
HETATM     3 O                   7.35803   2.37719  28.27902    O   0 0  0.00000
HETATM     4 O                   7.32866   7.63085  28.35818    O   0 0  0.00000
HETATM     5 O                   0.81240   2.35136  28.27864    O   0 0  0.00000
HETATM     6 O                   0.81558   7.64110  28.28523    O   0 0  0.00000
HETATM     7 Zn                  4.12465   4.33038  28.15680    Zn  0 0  0.00000
HETATM     8 Zn                  4.09747   9.57145  28.12421    Zn  0 0  0.00000
HETATM     9 Zn                  7.33315   4.32172  28.14140    Zn  0 0  0.00000
HETATM    10 Zn                  7.35577   9.58585  28.13248    Zn  0 0  0.00000
HETATM    11 Zn                  0.81818   4.29302  28.11850    Zn  0 0  0.00000
HETATM    12 Zn                  0.81612   9.58523  28.11083    Zn  0 0  0.00000
HETATM    13 O                   5.73114   4.95625  27.28064    O   0 0  0.00000
HETATM    14 O                   5.72698  -0.29034  27.34563    O   0 0  0.00000
HETATM    15 O                   8.98999   4.98195  27.36998    O   0 0  0.00000
HETATM    16 O                   8.99579  -0.29272  27.36018    O   0 0  0.00000
HETATM    17 O                   2.46810   4.97495  27.36941    O   0 0  0.00000
HETATM    18 O                   2.46121  -0.29183  27.35845    O   0 0  0.00000
HETATM    19 Zn                  5.72217   6.90683  27.33943    Zn  0 0  0.00000
HETATM    20 Zn                  5.72127   1.67105  27.40440    Zn  0 0  0.00000
HETATM    21 Zn                  8.98604   6.95429  27.44108    Zn  0 0  0.00000
HETATM    22 Zn                  8.99080   1.67670  27.40486    Zn  0 0  0.00000
HETATM    23 Zn                  2.45288   6.94402  27.43193    Zn  0 0  0.00000
HETATM    24 Zn                  2.46190   1.67709  27.40522    Zn  0 0  0.00000
HETATM    25 O                   5.72667   2.32412  25.47855    O   0 0  0.00000
HETATM    26 O                   5.72425   7.60929  25.46798    O   0 0  0.00000
HETATM    27 O                   8.99830   2.34271  25.48107    O   0 0  0.00000
HETATM    28 O                   8.99516   7.61101  25.49818    O   0 0  0.00000
HETATM    29 O                   2.44866   2.34750  25.47450    O   0 0  0.00000
HETATM    30 O                   2.45515   7.61298  25.49487    O   0 0  0.00000
HETATM    31 Zn                  5.72895   4.32217  25.39881    Zn  0 0  0.00000
HETATM    32 Zn                  5.72434   9.60868  25.43618    Zn  0 0  0.00000
HETATM    33 Zn                  9.00064   4.34692  25.45679    Zn  0 0  0.00000
HETATM    34 Zn                  8.99736   9.62091  25.44653    Zn  0 0  0.00000
HETATM    35 Zn                  2.45394   4.35289  25.46033    Zn  0 0  0.00000
HETATM    36 Zn                  2.45605   9.61607  25.44465    Zn  0 0  0.00000
HETATM    37 O                   4.08914   4.98173  24.51252    O   0 0  0.00000
HETATM    38 O                   4.08914  -0.29327  24.51252    O   0 0  0.00000
HETATM    39 O                   7.36414   4.98173  24.51252    O   0 0  0.00000
HETATM    40 O                   7.36414  -0.29327  24.51252    O   0 0  0.00000
HETATM    41 O                   0.81414   4.98173  24.51252    O   0 0  0.00000
HETATM    42 O                   0.81414  -0.29327  24.51252    O   0 0  0.00000
HETATM    43 Zn                  4.08914   6.99942  24.51252    Zn  0 0  0.00000
HETATM    44 Zn                  4.08914   1.72442  24.51252    Zn  0 0  0.00000
HETATM    45 Zn                  7.36414   6.99942  24.51252    Zn  0 0  0.00000
HETATM    46 Zn                  7.36414   1.72442  24.51252    Zn  0 0  0.00000
HETATM    47 Zn                  0.81414   6.99942  24.51252    Zn  0 0  0.00000
HETATM    48 Zn                  0.81414   1.72442  24.51252    Zn  0 0  0.00000
HETATM    49 O                   4.08914   2.34423  22.62170    O   0 0  0.00000
HETATM    50 O                   4.08914   7.61923  22.62170    O   0 0  0.00000
HETATM    51 O                   7.36414   2.34423  22.62170    O   0 0  0.00000
HETATM    52 O                   7.36414   7.61923  22.62170    O   0 0  0.00000
HETATM    53 O                   0.81414   2.34423  22.62170    O   0 0  0.00000
HETATM    54 O                   0.81414   7.61923  22.62170    O   0 0  0.00000
HETATM    55 Zn                  4.08914   4.36192  22.62170    Zn  0 0  0.00000
HETATM    56 Zn                  4.08914   9.63692  22.62170    Zn  0 0  0.00000
HETATM    57 Zn                  7.36414   4.36192  22.62170    Zn  0 0  0.00000
HETATM    58 Zn                  7.36414   9.63692  22.62170    Zn  0 0  0.00000
HETATM    59 Zn                  0.81414   4.36192  22.62170    Zn  0 0  0.00000
HETATM    60 Zn                  0.81414   9.63692  22.62170    Zn  0 0  0.00000
HETATM    61 O                   5.72664   4.98173  21.67629    O   0 0  0.00000
HETATM    62 O                   5.72664  -0.29327  21.67629    O   0 0  0.00000
HETATM    63 O                   9.00164   4.98173  21.67629    O   0 0  0.00000
HETATM    64 O                   9.00164  -0.29327  21.67629    O   0 0  0.00000
HETATM    65 O                   2.45164   4.98173  21.67629    O   0 0  0.00000
HETATM    66 O                   2.45164  -0.29327  21.67629    O   0 0  0.00000
HETATM    67 Zn                  5.72664   6.99942  21.67629    Zn  0 0  0.00000
HETATM    68 Zn                  5.72664   1.72442  21.67629    Zn  0 0  0.00000
HETATM    69 Zn                  9.00164   6.99942  21.67629    Zn  0 0  0.00000
HETATM    70 Zn                  9.00164   1.72442  21.67629    Zn  0 0  0.00000
HETATM    71 Zn                  2.45164   6.99942  21.67629    Zn  0 0  0.00000
HETATM    72 Zn                  2.45164   1.72442  21.67629    Zn  0 0  0.00000
HETATM    73 H                   6.54453   7.06596  29.66449    H   0 0  0.00000
HETATM    74 H                   4.90241   7.06894  29.65597    H   0 0  0.00000
HETATM    75 O                   5.72338   6.53721  29.98675    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     7    20    24                                                  
CONECT     2     8    19    23    74                                            
CONECT     3     9    20    22                                                  
CONECT     4    10    19    21    73                                            
CONECT     5    11    22    24                                                  
CONECT     6    12    21    23                                                  
CONECT     7     1    13    17                                                  
CONECT     8     2    14    18                                                  
CONECT     9     3    13    15                                                  
CONECT    10     4    14    16                                                  
CONECT    11     5    15    17                                                  
CONECT    12     6    16    18                                                  
CONECT    13     7     9    19    31                                            
CONECT    14     8    10    20    32                                            
CONECT    15     9    11    21    33                                            
CONECT    16    10    12    22    34                                            
CONECT    17     7    11    23    35                                            
CONECT    18     8    12    24    36                                            
CONECT    19     2     4    13    26                                            
CONECT    20     1     3    14    25                                            
CONECT    21     4     6    15    28                                            
CONECT    22     3     5    16    27                                            
CONECT    23     2     6    17    30                                            
CONECT    24     1     5    18    29                                            
CONECT    25    20    31    44    46                                            
CONECT    26    19    32    43    45                                            
CONECT    27    22    33    46    48                                            
CONECT    28    21    34    45    47                                            
CONECT    29    24    35    44    48                                            
CONECT    30    23    36    43    47                                            
CONECT    31    13    25    37    39                                            
CONECT    32    14    26    38    40                                            
CONECT    33    15    27    39    41                                            
CONECT    34    16    28    40    42                                            
CONECT    35    17    29    37    41                                            
CONECT    36    18    30    38    42                                            
CONECT    37    31    35    43    55                                            
CONECT    38    32    36    44    56                                            
CONECT    39    31    33    45    57                                            
CONECT    40    32    34    46    58                                            
CONECT    41    33    35    47    59                                            
CONECT    42    34    36    48    60                                            
CONECT    43    26    30    37    50                                            
CONECT    44    25    29    38    49                                            
CONECT    45    26    28    39    52                                            
CONECT    46    25    27    40    51                                            
CONECT    47    28    30    41    54                                            
CONECT    48    27    29    42    53                                            
CONECT    49    44    55    68    72                                            
CONECT    50    43    56    67    71                                            
CONECT    51    46    57    68    70                                            
CONECT    52    45    58    67    69                                            
CONECT    53    48    59    70    72                                            
CONECT    54    47    60    69    71                                            
CONECT    55    37    49    61    65                                            
CONECT    56    38    50    62    66                                            
CONECT    57    39    51    61    63                                            
CONECT    58    40    52    62    64                                            
CONECT    59    41    53    63    65                                            
CONECT    60    42    54    64    66                                            
CONECT    61    55    57    67                                                  
CONECT    62    56    58    68                                                  
CONECT    63    57    59    69                                                  
CONECT    64    58    60    70                                                  
CONECT    65    55    59    71                                                  
CONECT    66    56    60    72                                                  
CONECT    67    50    52    61                                                  
CONECT    68    49    51    62                                                  
CONECT    69    52    54    63                                                  
CONECT    70    51    53    64                                                  
CONECT    71    50    54    65                                                  
CONECT    72    49    53    66                                                  
CONECT    73     4    75                                                        
CONECT    74     2    75                                                        
CONECT    75    73    74                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -6340.647112                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  water_zno_c                                                             
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    37    72                                                            
CRYSTX     9.82500   10.55000   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   4.08100   2.36586  28.22415    O   0 0  0.00000
HETATM     2 O                   4.08866   7.67334  28.26112    O   0 0  0.00000
HETATM     3 O                   7.38616   2.36308  28.22127    O   0 0  0.00000
HETATM     4 O                   7.36131   7.66620  28.26585    O   0 0  0.00000
HETATM     5 O                   0.82293   2.38913  28.27835    O   0 0  0.00000
HETATM     6 O                   0.81482   7.61347  28.27173    O   0 0  0.00000
HETATM     7 Zn                  4.14984   4.32441  28.19247    Zn  0 0  0.00000
HETATM     8 Zn                  4.08833   9.61515  28.10538    Zn  0 0  0.00000
HETATM     9 Zn                  7.31046   4.31874  28.19067    Zn  0 0  0.00000
HETATM    10 Zn                  7.36288   9.60095  28.10867    Zn  0 0  0.00000
HETATM    11 Zn                  0.81810   4.32847  28.12476    Zn  0 0  0.00000
HETATM    12 Zn                  0.81957   9.54507  28.09163    Zn  0 0  0.00000
HETATM    13 O                   5.73475   5.00231  27.28904    O   0 0  0.00000
HETATM    14 O                   5.72851  -0.26351  27.33618    O   0 0  0.00000
HETATM    15 O                   8.97103   4.96820  27.38437    O   0 0  0.00000
HETATM    16 O                   9.00987  -0.28852  27.35000    O   0 0  0.00000
HETATM    17 O                   2.48794   4.97359  27.37956    O   0 0  0.00000
HETATM    18 O                   2.44202  -0.27460  27.34040    O   0 0  0.00000
HETATM    19 Zn                  5.72563   6.95815  27.41203    Zn  0 0  0.00000
HETATM    20 Zn                  5.73321   1.69980  27.37348    Zn  0 0  0.00000
HETATM    21 Zn                  8.98988   6.93862  27.41248    Zn  0 0  0.00000
HETATM    22 Zn                  9.03072   1.68051  27.39545    Zn  0 0  0.00000
HETATM    23 Zn                  2.46503   6.94145  27.41263    Zn  0 0  0.00000
HETATM    24 Zn                  2.43703   1.68614  27.38393    Zn  0 0  0.00000
HETATM    25 O                   5.72684   2.35748  25.45697    O   0 0  0.00000
HETATM    26 O                   5.72460   7.63689  25.47513    O   0 0  0.00000
HETATM    27 O                   9.00003   2.35603  25.47309    O   0 0  0.00000
HETATM    28 O                   8.99933   7.61922  25.48807    O   0 0  0.00000
HETATM    29 O                   2.44532   2.35977  25.47128    O   0 0  0.00000
HETATM    30 O                   2.44759   7.62608  25.48627    O   0 0  0.00000
HETATM    31 Zn                  5.72458   4.34961  25.41465    Zn  0 0  0.00000
HETATM    32 Zn                  5.72440   9.63718  25.43311    Zn  0 0  0.00000
HETATM    33 Zn                  8.99187   4.35755  25.46254    Zn  0 0  0.00000
HETATM    34 Zn                  8.99907   9.62400  25.43468    Zn  0 0  0.00000
HETATM    35 Zn                  2.46264   4.35927  25.46069    Zn  0 0  0.00000
HETATM    36 Zn                  2.44824   9.63077  25.43575    Zn  0 0  0.00000
HETATM    37 O                   4.08727   4.99695  24.51147    O   0 0  0.00000
HETATM    38 O                   4.08727  -0.27805  24.51147    O   0 0  0.00000
HETATM    39 O                   7.36227   4.99695  24.51147    O   0 0  0.00000
HETATM    40 O                   7.36227  -0.27805  24.51147    O   0 0  0.00000
HETATM    41 O                   0.81227   4.99695  24.51147    O   0 0  0.00000
HETATM    42 O                   0.81227  -0.27805  24.51147    O   0 0  0.00000
HETATM    43 Zn                  4.08727   7.01464  24.51147    Zn  0 0  0.00000
HETATM    44 Zn                  4.08727   1.73964  24.51147    Zn  0 0  0.00000
HETATM    45 Zn                  7.36227   7.01464  24.51147    Zn  0 0  0.00000
HETATM    46 Zn                  7.36227   1.73964  24.51147    Zn  0 0  0.00000
HETATM    47 Zn                  0.81227   7.01464  24.51147    Zn  0 0  0.00000
HETATM    48 Zn                  0.81227   1.73964  24.51147    Zn  0 0  0.00000
HETATM    49 O                   4.08727   2.35945  22.62065    O   0 0  0.00000
HETATM    50 O                   4.08727   7.63445  22.62065    O   0 0  0.00000
HETATM    51 O                   7.36227   2.35945  22.62065    O   0 0  0.00000
HETATM    52 O                   7.36227   7.63445  22.62065    O   0 0  0.00000
HETATM    53 O                   0.81227   2.35945  22.62065    O   0 0  0.00000
HETATM    54 O                   0.81227   7.63445  22.62065    O   0 0  0.00000
HETATM    55 Zn                  4.08727   4.37714  22.62065    Zn  0 0  0.00000
HETATM    56 Zn                  4.08727   9.65214  22.62065    Zn  0 0  0.00000
HETATM    57 Zn                  7.36227   4.37714  22.62065    Zn  0 0  0.00000
HETATM    58 Zn                  7.36227   9.65214  22.62065    Zn  0 0  0.00000
HETATM    59 Zn                  0.81227   4.37714  22.62065    Zn  0 0  0.00000
HETATM    60 Zn                  0.81227   9.65214  22.62065    Zn  0 0  0.00000
HETATM    61 O                   5.72477   4.99695  21.67524    O   0 0  0.00000
HETATM    62 O                   5.72477  -0.27805  21.67524    O   0 0  0.00000
HETATM    63 O                   8.99977   4.99695  21.67524    O   0 0  0.00000
HETATM    64 O                   8.99977  -0.27805  21.67524    O   0 0  0.00000
HETATM    65 O                   2.44977   4.99695  21.67524    O   0 0  0.00000
HETATM    66 O                   2.44977  -0.27805  21.67524    O   0 0  0.00000
HETATM    67 Zn                  5.72477   7.01464  21.67524    Zn  0 0  0.00000
HETATM    68 Zn                  5.72477   1.73964  21.67524    Zn  0 0  0.00000
HETATM    69 Zn                  8.99977   7.01464  21.67524    Zn  0 0  0.00000
HETATM    70 Zn                  8.99977   1.73964  21.67524    Zn  0 0  0.00000
HETATM    71 Zn                  2.44977   7.01464  21.67524    Zn  0 0  0.00000
HETATM    72 Zn                  2.44977   1.73964  21.67524    Zn  0 0  0.00000
HETATM    73 H                   5.75048   3.51606  30.73636    H   0 0  0.00000
HETATM    74 H                   5.60705   4.94009  31.09910    H   0 0  0.00000
HETATM    75 O                   5.70243   4.38394  30.31555    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     7    20    24                                                  
CONECT     2     8    19    23                                                  
CONECT     3     9    20    22                                                  
CONECT     4    10    19    21                                                  
CONECT     5    11    22    24                                                  
CONECT     6    12    21    23                                                  
CONECT     7     1    13    17                                                  
CONECT     8     2    14    18                                                  
CONECT     9     3    13    15                                                  
CONECT    10     4    14    16                                                  
CONECT    11     5    15    17                                                  
CONECT    12     6    16    18                                                  
CONECT    13     7     9    19    31                                            
CONECT    14     8    10    20    32                                            
CONECT    15     9    11    21    33                                            
CONECT    16    10    12    22    34                                            
CONECT    17     7    11    23    35                                            
CONECT    18     8    12    24    36                                            
CONECT    19     2     4    13    26                                            
CONECT    20     1     3    14    25                                            
CONECT    21     4     6    15    28                                            
CONECT    22     3     5    16    27                                            
CONECT    23     2     6    17    30                                            
CONECT    24     1     5    18    29                                            
CONECT    25    20    31    44    46                                            
CONECT    26    19    32    43    45                                            
CONECT    27    22    33    46    48                                            
CONECT    28    21    34    45    47                                            
CONECT    29    24    35    44    48                                            
CONECT    30    23    36    43    47                                            
CONECT    31    13    25    37    39                                            
CONECT    32    14    26    38    40                                            
CONECT    33    15    27    39    41                                            
CONECT    34    16    28    40    42                                            
CONECT    35    17    29    37    41                                            
CONECT    36    18    30    38    42                                            
CONECT    37    31    35    43    55                                            
CONECT    38    32    36    44    56                                            
CONECT    39    31    33    45    57                                            
CONECT    40    32    34    46    58                                            
CONECT    41    33    35    47    59                                            
CONECT    42    34    36    48    60                                            
CONECT    43    26    30    37    50                                            
CONECT    44    25    29    38    49                                            
CONECT    45    26    28    39    52                                            
CONECT    46    25    27    40    51                                            
CONECT    47    28    30    41    54                                            
CONECT    48    27    29    42    53                                            
CONECT    49    44    55    68    72                                            
CONECT    50    43    56    67    71                                            
CONECT    51    46    57    68    70                                            
CONECT    52    45    58    67    69                                            
CONECT    53    48    59    70    72                                            
CONECT    54    47    60    69    71                                            
CONECT    55    37    49    61    65                                            
CONECT    56    38    50    62    66                                            
CONECT    57    39    51    61    63                                            
CONECT    58    40    52    62    64                                            
CONECT    59    41    53    63    65                                            
CONECT    60    42    54    64    66                                            
CONECT    61    55    57    67                                                  
CONECT    62    56    58    68                                                  
CONECT    63    57    59    69                                                  
CONECT    64    58    60    70                                                  
CONECT    65    55    59    71                                                  
CONECT    66    56    60    72                                                  
CONECT    67    50    52    61                                                  
CONECT    68    49    51    62                                                  
CONECT    69    52    54    63                                                  
CONECT    70    51    53    64                                                  
CONECT    71    50    54    65                                                  
CONECT    72    49    53    66                                                  
CONECT    73    75                                                              
CONECT    74    75                                                              
CONECT    75    73    74                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -6338.324759                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP   water_zno_d                                                            
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    37    72                                                            
CRYSTX     9.82500   10.55000   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   4.20051   2.36661  28.31935    O   0 0  0.00000
HETATM     2 O                   4.20242   7.67233  28.25733    O   0 0  0.00000
HETATM     3 O                   7.49175   2.37722  28.26307    O   0 0  0.00000
HETATM     4 O                   7.48473   7.67011  28.28139    O   0 0  0.00000
HETATM     5 O                   0.92408   2.39569  28.28150    O   0 0  0.00000
HETATM     6 O                   0.92869   7.64762  28.28977    O   0 0  0.00000
HETATM     7 Zn                  4.20367   4.38623  28.17208    Zn  0 0  0.00000
HETATM     8 Zn                  4.20811   9.61594  28.12192    Zn  0 0  0.00000
HETATM     9 Zn                  7.45646   4.32439  28.13444    Zn  0 0  0.00000
HETATM    10 Zn                  7.47640   9.61181  28.11797    Zn  0 0  0.00000
HETATM    11 Zn                  0.92895   4.33851  28.13018    Zn  0 0  0.00000
HETATM    12 Zn                  0.93007   9.58407  28.10659    Zn  0 0  0.00000
HETATM    13 O                   5.83233   5.00252  27.33882    O   0 0  0.00000
HETATM    14 O                   5.83995  -0.26092  27.34230    O   0 0  0.00000
HETATM    15 O                   9.09913   4.99465  27.35705    O   0 0  0.00000
HETATM    16 O                   9.11992  -0.28002  27.34153    O   0 0  0.00000
HETATM    17 O                   2.56950   5.00627  27.34196    O   0 0  0.00000
HETATM    18 O                   2.56808  -0.26449  27.34639    O   0 0  0.00000
HETATM    19 Zn                  5.84828   6.96664  27.41288    Zn  0 0  0.00000
HETATM    20 Zn                  5.85126   1.70784  27.39630    Zn  0 0  0.00000
HETATM    21 Zn                  9.10984   6.96235  27.41179    Zn  0 0  0.00000
HETATM    22 Zn                  9.13251   1.68614  27.39564    Zn  0 0  0.00000
HETATM    23 Zn                  2.56661   6.96816  27.40701    Zn  0 0  0.00000
HETATM    24 Zn                  2.54737   1.69830  27.39124    Zn  0 0  0.00000
HETATM    25 O                   5.84038   2.35797  25.47429    O   0 0  0.00000
HETATM    26 O                   5.84180   7.63396  25.47854    O   0 0  0.00000
HETATM    27 O                  -0.70403   2.35120  25.46926    O   0 0  0.00000
HETATM    28 O                  -0.70066   7.62872  25.48084    O   0 0  0.00000
HETATM    29 O                   2.57184   2.35774  25.47714    O   0 0  0.00000
HETATM    30 O                   2.57361   7.63627  25.47427    O   0 0  0.00000
HETATM    31 Zn                  5.84550   4.36143  25.44359    Zn  0 0  0.00000
HETATM    32 Zn                  5.84336   9.63436  25.43638    Zn  0 0  0.00000
HETATM    33 Zn                  9.12237   4.35204  25.44620    Zn  0 0  0.00000
HETATM    34 Zn                  9.11179   9.62513  25.43436    Zn  0 0  0.00000
HETATM    35 Zn                  2.57537   4.35910  25.44640    Zn  0 0  0.00000
HETATM    36 Zn                  2.57228   9.64170  25.44058    Zn  0 0  0.00000
HETATM    37 O                   4.20720   4.99579  24.50909    O   0 0  0.00000
HETATM    38 O                   4.20720  -0.27921  24.50909    O   0 0  0.00000
HETATM    39 O                   7.48220   4.99579  24.50909    O   0 0  0.00000
HETATM    40 O                   7.48220  -0.27921  24.50909    O   0 0  0.00000
HETATM    41 O                   0.93220   4.99579  24.50909    O   0 0  0.00000
HETATM    42 O                   0.93220  -0.27921  24.50909    O   0 0  0.00000
HETATM    43 Zn                  4.20720   7.01348  24.50909    Zn  0 0  0.00000
HETATM    44 Zn                  4.20720   1.73848  24.50909    Zn  0 0  0.00000
HETATM    45 Zn                  7.48220   7.01348  24.50909    Zn  0 0  0.00000
HETATM    46 Zn                  7.48220   1.73848  24.50909    Zn  0 0  0.00000
HETATM    47 Zn                  0.93220   7.01348  24.50909    Zn  0 0  0.00000
HETATM    48 Zn                  0.93220   1.73848  24.50909    Zn  0 0  0.00000
HETATM    49 O                   4.20720   2.35829  22.61827    O   0 0  0.00000
HETATM    50 O                   4.20720   7.63329  22.61827    O   0 0  0.00000
HETATM    51 O                   7.48220   2.35829  22.61827    O   0 0  0.00000
HETATM    52 O                   7.48220   7.63329  22.61827    O   0 0  0.00000
HETATM    53 O                   0.93220   2.35829  22.61827    O   0 0  0.00000
HETATM    54 O                   0.93220   7.63329  22.61827    O   0 0  0.00000
HETATM    55 Zn                  4.20720   4.37598  22.61827    Zn  0 0  0.00000
HETATM    56 Zn                  4.20720   9.65098  22.61827    Zn  0 0  0.00000
HETATM    57 Zn                  7.48220   4.37598  22.61827    Zn  0 0  0.00000
HETATM    58 Zn                  7.48220   9.65098  22.61827    Zn  0 0  0.00000
HETATM    59 Zn                  0.93220   4.37598  22.61827    Zn  0 0  0.00000
HETATM    60 Zn                  0.93220   9.65098  22.61827    Zn  0 0  0.00000
HETATM    61 O                   5.84470   4.99579  21.67286    O   0 0  0.00000
HETATM    62 O                   5.84470  -0.27921  21.67286    O   0 0  0.00000
HETATM    63 O                   9.11970   4.99579  21.67286    O   0 0  0.00000
HETATM    64 O                   9.11970  -0.27921  21.67286    O   0 0  0.00000
HETATM    65 O                   2.56970   4.99579  21.67286    O   0 0  0.00000
HETATM    66 O                   2.56970  -0.27921  21.67286    O   0 0  0.00000
HETATM    67 Zn                  5.84470   7.01348  21.67286    Zn  0 0  0.00000
HETATM    68 Zn                  5.84470   1.73848  21.67286    Zn  0 0  0.00000
HETATM    69 Zn                  9.11970   7.01348  21.67286    Zn  0 0  0.00000
HETATM    70 Zn                  9.11970   1.73848  21.67286    Zn  0 0  0.00000
HETATM    71 Zn                  2.56970   7.01348  21.67286    Zn  0 0  0.00000
HETATM    72 Zn                  2.56970   1.73848  21.67286    Zn  0 0  0.00000
HETATM    73 H                   3.29674   3.53060  30.84826    H   0 0  0.00000
HETATM    74 H                   4.22640   2.64048  29.87661    H   0 0  0.00000
HETATM    75 O                   4.17731   3.55142  30.43846    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     7    20    24    74                                            
CONECT     2     8    19    23                                                  
CONECT     3     9    20    22                                                  
CONECT     4    10    19    21                                                  
CONECT     5    11    22    24                                                  
CONECT     6    12    21    23                                                  
CONECT     7     1    13    17                                                  
CONECT     8     2    14    18                                                  
CONECT     9     3    13    15                                                  
CONECT    10     4    14    16                                                  
CONECT    11     5    15    17                                                  
CONECT    12     6    16    18                                                  
CONECT    13     7     9    19    31                                            
CONECT    14     8    10    20    32                                            
CONECT    15     9    11    21    33                                            
CONECT    16    10    12    22    34                                            
CONECT    17     7    11    23    35                                            
CONECT    18     8    12    24    36                                            
CONECT    19     2     4    13    26                                            
CONECT    20     1     3    14    25                                            
CONECT    21     4     6    15    28                                            
CONECT    22     3     5    16    27                                            
CONECT    23     2     6    17    30                                            
CONECT    24     1     5    18    29                                            
CONECT    25    20    31    44    46                                            
CONECT    26    19    32    43    45                                            
CONECT    27    22    33    46    48                                            
CONECT    28    21    34    45    47                                            
CONECT    29    24    35    44    48                                            
CONECT    30    23    36    43    47                                            
CONECT    31    13    25    37    39                                            
CONECT    32    14    26    38    40                                            
CONECT    33    15    27    39    41                                            
CONECT    34    16    28    40    42                                            
CONECT    35    17    29    37    41                                            
CONECT    36    18    30    38    42                                            
CONECT    37    31    35    43    55                                            
CONECT    38    32    36    44    56                                            
CONECT    39    31    33    45    57                                            
CONECT    40    32    34    46    58                                            
CONECT    41    33    35    47    59                                            
CONECT    42    34    36    48    60                                            
CONECT    43    26    30    37    50                                            
CONECT    44    25    29    38    49                                            
CONECT    45    26    28    39    52                                            
CONECT    46    25    27    40    51                                            
CONECT    47    28    30    41    54                                            
CONECT    48    27    29    42    53                                            
CONECT    49    44    55    68    72                                            
CONECT    50    43    56    67    71                                            
CONECT    51    46    57    68    70                                            
CONECT    52    45    58    67    69                                            
CONECT    53    48    59    70    72                                            
CONECT    54    47    60    69    71                                            
CONECT    55    37    49    61    65                                            
CONECT    56    38    50    62    66                                            
CONECT    57    39    51    61    63                                            
CONECT    58    40    52    62    64                                            
CONECT    59    41    53    63    65                                            
CONECT    60    42    54    64    66                                            
CONECT    61    55    57    67                                                  
CONECT    62    56    58    68                                                  
CONECT    63    57    59    69                                                  
CONECT    64    58    60    70                                                  
CONECT    65    55    59    71                                                  
CONECT    66    56    60    72                                                  
CONECT    67    50    52    61                                                  
CONECT    68    49    51    62                                                  
CONECT    69    52    54    63                                                  
CONECT    70    51    53    64                                                  
CONECT    71    50    54    65                                                  
CONECT    72    49    53    66                                                  
CONECT    73    75                                                              
CONECT    74     1    75                                                        
CONECT    75    73    74                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -6340.833154                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP water_zno_e                                                              
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    37    72                                                            
CRYSTX     9.82500   10.55000   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   4.42810   2.25961  28.46057    O   0 0  0.00000
HETATM     2 O                   4.42044   7.68367  28.26301    O   0 0  0.00000
HETATM     3 O                   7.72033   2.41276  28.27500    O   0 0  0.00000
HETATM     4 O                   7.70222   7.64821  28.28718    O   0 0  0.00000
HETATM     5 O                   1.13060   2.40157  28.30090    O   0 0  0.00000
HETATM     6 O                   1.14080   7.63219  28.27891    O   0 0  0.00000
HETATM     7 Zn                  4.43273   4.56065  28.37140    Zn  0 0  0.00000
HETATM     8 Zn                  4.41915   9.61390  28.09529    Zn  0 0  0.00000
HETATM     9 Zn                  7.66588   4.34786  28.13626    Zn  0 0  0.00000
HETATM    10 Zn                  7.70106   9.59046  28.12613    Zn  0 0  0.00000
HETATM    11 Zn                  1.16550   4.34252  28.12340    Zn  0 0  0.00000
HETATM    12 Zn                  1.14636   9.56956  28.11140    Zn  0 0  0.00000
HETATM    13 O                   6.02996   5.01146  27.34606    O   0 0  0.00000
HETATM    14 O                   6.07340  -0.27668  27.33533    O   0 0  0.00000
HETATM    15 O                   9.32936   4.99019  27.35850    O   0 0  0.00000
HETATM    16 O                   9.33655  -0.27477  27.35074    O   0 0  0.00000
HETATM    17 O                   2.81969   5.00099  27.36152    O   0 0  0.00000
HETATM    18 O                   2.77343  -0.28687  27.32593    O   0 0  0.00000
HETATM    19 Zn                  6.06406   6.98456  27.40054    Zn  0 0  0.00000
HETATM    20 Zn                  6.17195   1.67130  27.33970    Zn  0 0  0.00000
HETATM    21 Zn                  9.33114   6.95905  27.40100    Zn  0 0  0.00000
HETATM    22 Zn                 -0.48220   1.69233  27.41114    Zn  0 0  0.00000
HETATM    23 Zn                  2.78602   6.97639  27.39264    Zn  0 0  0.00000
HETATM    24 Zn                  2.66498   1.66036  27.33724    Zn  0 0  0.00000
HETATM    25 O                   6.06416   2.35510  25.46779    O   0 0  0.00000
HETATM    26 O                   6.06185   7.63189  25.47088    O   0 0  0.00000
HETATM    27 O                  -0.49067   2.35505  25.47436    O   0 0  0.00000
HETATM    28 O                  -0.48883   7.62676  25.47410    O   0 0  0.00000
HETATM    29 O                   2.78443   2.35549  25.47644    O   0 0  0.00000
HETATM    30 O                   2.78280   7.62267  25.46991    O   0 0  0.00000
HETATM    31 Zn                  6.04814   4.35324  25.45571    Zn  0 0  0.00000
HETATM    32 Zn                  6.06335   9.63170  25.42677    Zn  0 0  0.00000
HETATM    33 Zn                  9.33337   4.35216  25.44711    Zn  0 0  0.00000
HETATM    34 Zn                  9.33627   9.62851  25.44027    Zn  0 0  0.00000
HETATM    35 Zn                  2.80637   4.35517  25.45997    Zn  0 0  0.00000
HETATM    36 Zn                  2.77927   9.61862  25.42548    Zn  0 0  0.00000
HETATM    37 O                   4.42392   4.99068  24.50654    O   0 0  0.00000
HETATM    38 O                   4.42392  -0.28432  24.50654    O   0 0  0.00000
HETATM    39 O                   7.69892   4.99068  24.50654    O   0 0  0.00000
HETATM    40 O                   7.69892  -0.28432  24.50654    O   0 0  0.00000
HETATM    41 O                   1.14892   4.99068  24.50654    O   0 0  0.00000
HETATM    42 O                   1.14892  -0.28432  24.50654    O   0 0  0.00000
HETATM    43 Zn                  4.42392   7.00837  24.50654    Zn  0 0  0.00000
HETATM    44 Zn                  4.42392   1.73337  24.50654    Zn  0 0  0.00000
HETATM    45 Zn                  7.69892   7.00837  24.50654    Zn  0 0  0.00000
HETATM    46 Zn                  7.69892   1.73337  24.50654    Zn  0 0  0.00000
HETATM    47 Zn                  1.14892   7.00837  24.50654    Zn  0 0  0.00000
HETATM    48 Zn                  1.14892   1.73337  24.50654    Zn  0 0  0.00000
HETATM    49 O                   4.42392   2.35318  22.61572    O   0 0  0.00000
HETATM    50 O                   4.42392   7.62818  22.61572    O   0 0  0.00000
HETATM    51 O                   7.69892   2.35318  22.61572    O   0 0  0.00000
HETATM    52 O                   7.69892   7.62818  22.61572    O   0 0  0.00000
HETATM    53 O                   1.14892   2.35318  22.61572    O   0 0  0.00000
HETATM    54 O                   1.14892   7.62818  22.61572    O   0 0  0.00000
HETATM    55 Zn                  4.42392   4.37087  22.61572    Zn  0 0  0.00000
HETATM    56 Zn                  4.42392   9.64587  22.61572    Zn  0 0  0.00000
HETATM    57 Zn                  7.69892   4.37087  22.61572    Zn  0 0  0.00000
HETATM    58 Zn                  7.69892   9.64587  22.61572    Zn  0 0  0.00000
HETATM    59 Zn                  1.14892   4.37087  22.61572    Zn  0 0  0.00000
HETATM    60 Zn                  1.14892   9.64587  22.61572    Zn  0 0  0.00000
HETATM    61 O                   6.06142   4.99068  21.67031    O   0 0  0.00000
HETATM    62 O                   6.06142  -0.28432  21.67031    O   0 0  0.00000
HETATM    63 O                   9.33642   4.99068  21.67031    O   0 0  0.00000
HETATM    64 O                   9.33642  -0.28432  21.67031    O   0 0  0.00000
HETATM    65 O                   2.78642   4.99068  21.67031    O   0 0  0.00000
HETATM    66 O                   2.78642  -0.28432  21.67031    O   0 0  0.00000
HETATM    67 Zn                  6.06142   7.00837  21.67031    Zn  0 0  0.00000
HETATM    68 Zn                  6.06142   1.73337  21.67031    Zn  0 0  0.00000
HETATM    69 Zn                  9.33642   7.00837  21.67031    Zn  0 0  0.00000
HETATM    70 Zn                  9.33642   1.73337  21.67031    Zn  0 0  0.00000
HETATM    71 Zn                  2.78642   7.00837  21.67031    Zn  0 0  0.00000
HETATM    72 Zn                  2.78642   1.73337  21.67031    Zn  0 0  0.00000
HETATM    73 O                   4.46299   3.81839  30.31294    O   0 0  0.00000
HETATM    74 H                   4.47897   2.42807  29.48787    H   0 0  0.00000
HETATM    75 H                   3.62639   3.74237  30.72032    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     7    20    24    74                                            
CONECT     2     8    19    23                                                  
CONECT     3     9    20    22                                                  
CONECT     4    10    19    21                                                  
CONECT     5    11    22    24                                                  
CONECT     6    12    21    23                                                  
CONECT     7     1    13    17    73                                            
CONECT     8     2    14    18                                                  
CONECT     9     3    13    15                                                  
CONECT    10     4    14    16                                                  
CONECT    11     5    15    17                                                  
CONECT    12     6    16    18                                                  
CONECT    13     7     9    19    31                                            
CONECT    14     8    10    20    32                                            
CONECT    15     9    11    21    33                                            
CONECT    16    10    12    22    34                                            
CONECT    17     7    11    23    35                                            
CONECT    18     8    12    24    36                                            
CONECT    19     2     4    13    26                                            
CONECT    20     1     3    14    25                                            
CONECT    21     4     6    15    28                                            
CONECT    22     3     5    16    27                                            
CONECT    23     2     6    17    30                                            
CONECT    24     1     5    18    29                                            
CONECT    25    20    31    44    46                                            
CONECT    26    19    32    43    45                                            
CONECT    27    22    33    46    48                                            
CONECT    28    21    34    45    47                                            
CONECT    29    24    35    44    48                                            
CONECT    30    23    36    43    47                                            
CONECT    31    13    25    37    39                                            
CONECT    32    14    26    38    40                                            
CONECT    33    15    27    39    41                                            
CONECT    34    16    28    40    42                                            
CONECT    35    17    29    37    41                                            
CONECT    36    18    30    38    42                                            
CONECT    37    31    35    43    55                                            
CONECT    38    32    36    44    56                                            
CONECT    39    31    33    45    57                                            
CONECT    40    32    34    46    58                                            
CONECT    41    33    35    47    59                                            
CONECT    42    34    36    48    60                                            
CONECT    43    26    30    37    50                                            
CONECT    44    25    29    38    49                                            
CONECT    45    26    28    39    52                                            
CONECT    46    25    27    40    51                                            
CONECT    47    28    30    41    54                                            
CONECT    48    27    29    42    53                                            
CONECT    49    44    55    68    72                                            
CONECT    50    43    56    67    71                                            
CONECT    51    46    57    68    70                                            
CONECT    52    45    58    67    69                                            
CONECT    53    48    59    70    72                                            
CONECT    54    47    60    69    71                                            
CONECT    55    37    49    61    65                                            
CONECT    56    38    50    62    66                                            
CONECT    57    39    51    61    63                                            
CONECT    58    40    52    62    64                                            
CONECT    59    41    53    63    65                                            
CONECT    60    42    54    64    66                                            
CONECT    61    55    57    67                                                  
CONECT    62    56    58    68                                                  
CONECT    63    57    59    69                                                  
CONECT    64    58    60    70                                                  
CONECT    65    55    59    71                                                  
CONECT    66    56    60    72                                                  
CONECT    67    50    52    61                                                  
CONECT    68    49    51    62                                                  
CONECT    69    52    54    63                                                  
CONECT    70    51    53    64                                                  
CONECT    71    50    54    65                                                  
CONECT    72    49    53    66                                                  
CONECT    73     7    74    75                                                  
CONECT    74     1    73                                                        
CONECT    75    73                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -6339.502637                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  water_zno_f                                                             
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    37    72                                                            
CRYSTX     9.82500   10.55000   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   5.10213   1.98701  28.49971    O   0 0  0.00000
HETATM     2 O                   5.07795   7.33781  28.23913    O   0 0  0.00000
HETATM     3 O                   8.36007   2.04697  28.28506    O   0 0  0.00000
HETATM     4 O                   8.35938   7.26582  28.27380    O   0 0  0.00000
HETATM     5 O                   1.78363   2.06352  28.25368    O   0 0  0.00000
HETATM     6 O                   1.81557   7.33879  28.26562    O   0 0  0.00000
HETATM     7 Zn                  4.99730   4.18403  28.40545    Zn  0 0  0.00000
HETATM     8 Zn                  5.08055   9.27354  28.08368    Zn  0 0  0.00000
HETATM     9 Zn                  8.37047   3.98554  28.12902    Zn  0 0  0.00000
HETATM    10 Zn                  8.36051   9.19818  28.09916    Zn  0 0  0.00000
HETATM    11 Zn                  1.91486   4.04652  28.36886    Zn  0 0  0.00000
HETATM    12 Zn                  1.81143   9.27591  28.12403    Zn  0 0  0.00000
HETATM    13 O                   6.65868   4.61262  27.43082    O   0 0  0.00000
HETATM    14 O                   6.73667  -0.62933  27.33257    O   0 0  0.00000
HETATM    15 O                   0.24787   4.62255  27.42035    O   0 0  0.00000
HETATM    16 O                   9.98973  -0.62640  27.34092    O   0 0  0.00000
HETATM    17 O                   3.45003   4.67074  27.24409    O   0 0  0.00000
HETATM    18 O                   3.44459  -0.59495  27.33059    O   0 0  0.00000
HETATM    19 Zn                  6.71173   6.60075  27.39839    Zn  0 0  0.00000
HETATM    20 Zn                  6.83495   1.30811  27.30126    Zn  0 0  0.00000
HETATM    21 Zn                  0.19356   6.59614  27.41437    Zn  0 0  0.00000
HETATM    22 Zn                  0.16144   1.33816  27.39712    Zn  0 0  0.00000
HETATM    23 Zn                  3.43192   6.63773  27.37434    Zn  0 0  0.00000
HETATM    24 Zn                  3.33405   1.35818  27.29686    Zn  0 0  0.00000
HETATM    25 O                   6.72029   2.01255  25.45469    O   0 0  0.00000
HETATM    26 O                   6.72344   7.26726  25.47782    O   0 0  0.00000
HETATM    27 O                   9.99453   2.00829  25.47548    O   0 0  0.00000
HETATM    28 O                   0.17876   7.26770  25.48478    O   0 0  0.00000
HETATM    29 O                   3.45169   1.99704  25.43686    O   0 0  0.00000
HETATM    30 O                   3.45100   7.27618  25.44911    O   0 0  0.00000
HETATM    31 Zn                  6.69731   4.01248  25.49409    Zn  0 0  0.00000
HETATM    32 Zn                  6.72536   9.27248  25.42419    Zn  0 0  0.00000
HETATM    33 Zn                  0.19748   4.01169  25.48249    Zn  0 0  0.00000
HETATM    34 Zn                  0.17930   9.27158  25.43419    Zn  0 0  0.00000
HETATM    35 Zn                  3.45473   3.98111  25.40117    Zn  0 0  0.00000
HETATM    36 Zn                  3.45190   9.27343  25.42896    Zn  0 0  0.00000
HETATM    37 O                   5.08663   4.64044  24.50549    O   0 0  0.00000
HETATM    38 O                   5.08663   9.91544  24.50549    O   0 0  0.00000
HETATM    39 O                   8.36163   4.64044  24.50549    O   0 0  0.00000
HETATM    40 O                   8.36163   9.91544  24.50549    O   0 0  0.00000
HETATM    41 O                   1.81163   4.64044  24.50549    O   0 0  0.00000
HETATM    42 O                   1.81163   9.91544  24.50549    O   0 0  0.00000
HETATM    43 Zn                  5.08663   6.65813  24.50549    Zn  0 0  0.00000
HETATM    44 Zn                  5.08663   1.38313  24.50549    Zn  0 0  0.00000
HETATM    45 Zn                  8.36163   6.65813  24.50549    Zn  0 0  0.00000
HETATM    46 Zn                  8.36163   1.38313  24.50549    Zn  0 0  0.00000
HETATM    47 Zn                  1.81163   6.65813  24.50549    Zn  0 0  0.00000
HETATM    48 Zn                  1.81163   1.38313  24.50549    Zn  0 0  0.00000
HETATM    49 O                   5.08663   2.00294  22.61467    O   0 0  0.00000
HETATM    50 O                   5.08663   7.27794  22.61467    O   0 0  0.00000
HETATM    51 O                   8.36163   2.00294  22.61467    O   0 0  0.00000
HETATM    52 O                   8.36163   7.27794  22.61467    O   0 0  0.00000
HETATM    53 O                   1.81163   2.00294  22.61467    O   0 0  0.00000
HETATM    54 O                   1.81163   7.27794  22.61467    O   0 0  0.00000
HETATM    55 Zn                  5.08663   4.02063  22.61467    Zn  0 0  0.00000
HETATM    56 Zn                  5.08663   9.29563  22.61467    Zn  0 0  0.00000
HETATM    57 Zn                  8.36163   4.02063  22.61467    Zn  0 0  0.00000
HETATM    58 Zn                  8.36163   9.29563  22.61467    Zn  0 0  0.00000
HETATM    59 Zn                  1.81163   4.02063  22.61467    Zn  0 0  0.00000
HETATM    60 Zn                  1.81163   9.29563  22.61467    Zn  0 0  0.00000
HETATM    61 O                   6.72413   4.64044  21.66926    O   0 0  0.00000
HETATM    62 O                   6.72413   9.91544  21.66926    O   0 0  0.00000
HETATM    63 O                   9.99913   4.64044  21.66926    O   0 0  0.00000
HETATM    64 O                   9.99913   9.91544  21.66926    O   0 0  0.00000
HETATM    65 O                   3.44913   4.64044  21.66926    O   0 0  0.00000
HETATM    66 O                   3.44913   9.91544  21.66926    O   0 0  0.00000
HETATM    67 Zn                  6.72413   6.65813  21.66926    Zn  0 0  0.00000
HETATM    68 Zn                  6.72413   1.38313  21.66926    Zn  0 0  0.00000
HETATM    69 Zn                  9.99913   6.65813  21.66926    Zn  0 0  0.00000
HETATM    70 Zn                  9.99913   1.38313  21.66926    Zn  0 0  0.00000
HETATM    71 Zn                  3.44913   6.65813  21.66926    Zn  0 0  0.00000
HETATM    72 Zn                  3.44913   1.38313  21.66926    Zn  0 0  0.00000
HETATM    73 H                   5.07841   1.68234  29.40683    H   0 0  0.00000
HETATM    74 O                   3.45389   4.44232  29.88856    O   0 0  0.00000
HETATM    75 H                   3.41036   5.31329  30.24528    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     7    20    24    73                                            
CONECT     2     8    19    23                                                  
CONECT     3     9    20    22                                                  
CONECT     4    10    19    21                                                  
CONECT     5    11    22    24                                                  
CONECT     6    12    21    23                                                  
CONECT     7     1    13    17    74                                            
CONECT     8     2    14    18                                                  
CONECT     9     3    13    15                                                  
CONECT    10     4    14    16                                                  
CONECT    11     5    15    17    74                                            
CONECT    12     6    16    18                                                  
CONECT    13     7     9    19    31                                            
CONECT    14     8    10    20    32                                            
CONECT    15     9    11    21    33                                            
CONECT    16    10    12    22    34                                            
CONECT    17     7    11    23    35                                            
CONECT    18     8    12    24    36                                            
CONECT    19     2     4    13    26                                            
CONECT    20     1     3    14    25                                            
CONECT    21     4     6    15    28                                            
CONECT    22     3     5    16    27                                            
CONECT    23     2     6    17    30                                            
CONECT    24     1     5    18    29                                            
CONECT    25    20    31    44    46                                            
CONECT    26    19    32    43    45                                            
CONECT    27    22    33    46    48                                            
CONECT    28    21    34    45    47                                            
CONECT    29    24    35    44    48                                            
CONECT    30    23    36    43    47                                            
CONECT    31    13    25    37    39                                            
CONECT    32    14    26    38    40                                            
CONECT    33    15    27    39    41                                            
CONECT    34    16    28    40    42                                            
CONECT    35    17    29    37    41                                            
CONECT    36    18    30    38    42                                            
CONECT    37    31    35    43    55                                            
CONECT    38    32    36    44    56                                            
CONECT    39    31    33    45    57                                            
CONECT    40    32    34    46    58                                            
CONECT    41    33    35    47    59                                            
CONECT    42    34    36    48    60                                            
CONECT    43    26    30    37    50                                            
CONECT    44    25    29    38    49                                            
CONECT    45    26    28    39    52                                            
CONECT    46    25    27    40    51                                            
CONECT    47    28    30    41    54                                            
CONECT    48    27    29    42    53                                            
CONECT    49    44    55    68    72                                            
CONECT    50    43    56    67    71                                            
CONECT    51    46    57    68    70                                            
CONECT    52    45    58    67    69                                            
CONECT    53    48    59    70    72                                            
CONECT    54    47    60    69    71                                            
CONECT    55    37    49    61    65                                            
CONECT    56    38    50    62    66                                            
CONECT    57    39    51    61    63                                            
CONECT    58    40    52    62    64                                            
CONECT    59    41    53    63    65                                            
CONECT    60    42    54    64    66                                            
CONECT    61    55    57    67                                                  
CONECT    62    56    58    68                                                  
CONECT    63    57    59    69                                                  
CONECT    64    58    60    70                                                  
CONECT    65    55    59    71                                                  
CONECT    66    56    60    72                                                  
CONECT    67    50    52    61                                                  
CONECT    68    49    51    62                                                  
CONECT    69    52    54    63                                                  
CONECT    70    51    53    64                                                  
CONECT    71    50    54    65                                                  
CONECT    72    49    53    66                                                  
CONECT    73     1                                                              
CONECT    74     7    11    75                                                  
CONECT    75    74                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -6344.432781                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  water_zno_g                                                             
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    37    72                                                            
CRYSTX     9.82500   10.55000   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   4.09110   2.36521  28.20841    O   0 0  0.00000
HETATM     2 O                   4.09750   7.69379  28.23010    O   0 0  0.00000
HETATM     3 O                   7.37897   2.38247  28.27350    O   0 0  0.00000
HETATM     4 O                   7.37531   7.63095  28.26642    O   0 0  0.00000
HETATM     5 O                   0.81267   2.37993  28.26931    O   0 0  0.00000
HETATM     6 O                   0.83244   7.63109  28.27017    O   0 0  0.00000
HETATM     7 Zn                  4.09689   4.33164  28.24771    Zn  0 0  0.00000
HETATM     8 Zn                  4.09734   9.62832  28.09777    Zn  0 0  0.00000
HETATM     9 Zn                  7.35485   4.32425  28.13154    Zn  0 0  0.00000
HETATM    10 Zn                  7.37149   9.57159  28.10641    Zn  0 0  0.00000
HETATM    11 Zn                  0.83993   4.32504  28.13980    Zn  0 0  0.00000
HETATM    12 Zn                  0.82715   9.56875  28.11047    Zn  0 0  0.00000
HETATM    13 O                   5.70641   4.98473  27.35610    O   0 0  0.00000
HETATM    14 O                   5.74920  -0.27079  27.33677    O   0 0  0.00000
HETATM    15 O                   9.01089   4.97575  27.35946    O   0 0  0.00000
HETATM    16 O                   9.01326  -0.29136  27.34559    O   0 0  0.00000
HETATM    17 O                   2.48214   4.98032  27.34920    O   0 0  0.00000
HETATM    18 O                   2.44700  -0.26960  27.33926    O   0 0  0.00000
HETATM    19 Zn                  5.72812   6.94933  27.41615    Zn  0 0  0.00000
HETATM    20 Zn                  5.75433   1.69519  27.37856    Zn  0 0  0.00000
HETATM    21 Zn                  9.01668   6.94943  27.40922    Zn  0 0  0.00000
HETATM    22 Zn                  9.01086   1.68335  27.39251    Zn  0 0  0.00000
HETATM    23 Zn                  2.46955   6.94404  27.41329    Zn  0 0  0.00000
HETATM    24 Zn                  2.44135   1.69094  27.37342    Zn  0 0  0.00000
HETATM    25 O                   5.73584   2.36032  25.45985    O   0 0  0.00000
HETATM    26 O                   5.73749   7.62418  25.47711    O   0 0  0.00000
HETATM    27 O                   9.01074   2.35073  25.47125    O   0 0  0.00000
HETATM    28 O                   9.01264   7.62138  25.48130    O   0 0  0.00000
HETATM    29 O                   2.45665   2.35809  25.45526    O   0 0  0.00000
HETATM    30 O                   2.46317   7.62763  25.48110    O   0 0  0.00000
HETATM    31 Zn                  5.72568   4.36126  25.45189    Zn  0 0  0.00000
HETATM    32 Zn                  5.74206   9.62856  25.43769    Zn  0 0  0.00000
HETATM    33 Zn                  9.01618   4.35091  25.44615    Zn  0 0  0.00000
HETATM    34 Zn                  9.01148   9.62825  25.42514    Zn  0 0  0.00000
HETATM    35 Zn                  2.46925   4.35498  25.44273    Zn  0 0  0.00000
HETATM    36 Zn                  2.46282   9.63244  25.43348    Zn  0 0  0.00000
HETATM    37 O                   4.09882   4.99395  24.50756    O   0 0  0.00000
HETATM    38 O                   4.09882  -0.28105  24.50756    O   0 0  0.00000
HETATM    39 O                   7.37382   4.99395  24.50756    O   0 0  0.00000
HETATM    40 O                   7.37382  -0.28105  24.50756    O   0 0  0.00000
HETATM    41 O                   0.82382   4.99395  24.50756    O   0 0  0.00000
HETATM    42 O                   0.82382  -0.28105  24.50756    O   0 0  0.00000
HETATM    43 Zn                  4.09882   7.01164  24.50756    Zn  0 0  0.00000
HETATM    44 Zn                  4.09882   1.73664  24.50756    Zn  0 0  0.00000
HETATM    45 Zn                  7.37382   7.01164  24.50756    Zn  0 0  0.00000
HETATM    46 Zn                  7.37382   1.73664  24.50756    Zn  0 0  0.00000
HETATM    47 Zn                  0.82382   7.01164  24.50756    Zn  0 0  0.00000
HETATM    48 Zn                  0.82382   1.73664  24.50756    Zn  0 0  0.00000
HETATM    49 O                   4.09882   2.35645  22.61674    O   0 0  0.00000
HETATM    50 O                   4.09882   7.63145  22.61674    O   0 0  0.00000
HETATM    51 O                   7.37382   2.35645  22.61674    O   0 0  0.00000
HETATM    52 O                   7.37382   7.63145  22.61674    O   0 0  0.00000
HETATM    53 O                   0.82382   2.35645  22.61674    O   0 0  0.00000
HETATM    54 O                   0.82382   7.63145  22.61674    O   0 0  0.00000
HETATM    55 Zn                  4.09882   4.37414  22.61674    Zn  0 0  0.00000
HETATM    56 Zn                  4.09882   9.64914  22.61674    Zn  0 0  0.00000
HETATM    57 Zn                  7.37382   4.37414  22.61674    Zn  0 0  0.00000
HETATM    58 Zn                  7.37382   9.64914  22.61674    Zn  0 0  0.00000
HETATM    59 Zn                  0.82382   4.37414  22.61674    Zn  0 0  0.00000
HETATM    60 Zn                  0.82382   9.64914  22.61674    Zn  0 0  0.00000
HETATM    61 O                   5.73632   4.99395  21.67133    O   0 0  0.00000
HETATM    62 O                   5.73632  -0.28105  21.67133    O   0 0  0.00000
HETATM    63 O                   9.01132   4.99395  21.67133    O   0 0  0.00000
HETATM    64 O                   9.01132  -0.28105  21.67133    O   0 0  0.00000
HETATM    65 O                   2.46132   4.99395  21.67133    O   0 0  0.00000
HETATM    66 O                   2.46132  -0.28105  21.67133    O   0 0  0.00000
HETATM    67 Zn                  5.73632   7.01164  21.67133    Zn  0 0  0.00000
HETATM    68 Zn                  5.73632   1.73664  21.67133    Zn  0 0  0.00000
HETATM    69 Zn                  9.01132   7.01164  21.67133    Zn  0 0  0.00000
HETATM    70 Zn                  9.01132   1.73664  21.67133    Zn  0 0  0.00000
HETATM    71 Zn                  2.46132   7.01164  21.67133    Zn  0 0  0.00000
HETATM    72 Zn                  2.46132   1.73664  21.67133    Zn  0 0  0.00000
HETATM    73 H                   3.38224   4.08135  31.09152    H   0 0  0.00000
HETATM    74 H                   4.84599   4.24509  31.10207    H   0 0  0.00000
HETATM    75 O                   4.07034   4.58366  30.63742    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     7    20    24                                                  
CONECT     2     8    19    23                                                  
CONECT     3     9    20    22                                                  
CONECT     4    10    19    21                                                  
CONECT     5    11    22    24                                                  
CONECT     6    12    21    23                                                  
CONECT     7     1    13    17    75                                            
CONECT     8     2    14    18                                                  
CONECT     9     3    13    15                                                  
CONECT    10     4    14    16                                                  
CONECT    11     5    15    17                                                  
CONECT    12     6    16    18                                                  
CONECT    13     7     9    19    31                                            
CONECT    14     8    10    20    32                                            
CONECT    15     9    11    21    33                                            
CONECT    16    10    12    22    34                                            
CONECT    17     7    11    23    35                                            
CONECT    18     8    12    24    36                                            
CONECT    19     2     4    13    26                                            
CONECT    20     1     3    14    25                                            
CONECT    21     4     6    15    28                                            
CONECT    22     3     5    16    27                                            
CONECT    23     2     6    17    30                                            
CONECT    24     1     5    18    29                                            
CONECT    25    20    31    44    46                                            
CONECT    26    19    32    43    45                                            
CONECT    27    22    33    46    48                                            
CONECT    28    21    34    45    47                                            
CONECT    29    24    35    44    48                                            
CONECT    30    23    36    43    47                                            
CONECT    31    13    25    37    39                                            
CONECT    32    14    26    38    40                                            
CONECT    33    15    27    39    41                                            
CONECT    34    16    28    40    42                                            
CONECT    35    17    29    37    41                                            
CONECT    36    18    30    38    42                                            
CONECT    37    31    35    43    55                                            
CONECT    38    32    36    44    56                                            
CONECT    39    31    33    45    57                                            
CONECT    40    32    34    46    58                                            
CONECT    41    33    35    47    59                                            
CONECT    42    34    36    48    60                                            
CONECT    43    26    30    37    50                                            
CONECT    44    25    29    38    49                                            
CONECT    45    26    28    39    52                                            
CONECT    46    25    27    40    51                                            
CONECT    47    28    30    41    54                                            
CONECT    48    27    29    42    53                                            
CONECT    49    44    55    68    72                                            
CONECT    50    43    56    67    71                                            
CONECT    51    46    57    68    70                                            
CONECT    52    45    58    67    69                                            
CONECT    53    48    59    70    72                                            
CONECT    54    47    60    69    71                                            
CONECT    55    37    49    61    65                                            
CONECT    56    38    50    62    66                                            
CONECT    57    39    51    61    63                                            
CONECT    58    40    52    62    64                                            
CONECT    59    41    53    63    65                                            
CONECT    60    42    54    64    66                                            
CONECT    61    55    57    67                                                  
CONECT    62    56    58    68                                                  
CONECT    63    57    59    69                                                  
CONECT    64    58    60    70                                                  
CONECT    65    55    59    71                                                  
CONECT    66    56    60    72                                                  
CONECT    67    50    52    61                                                  
CONECT    68    49    51    62                                                  
CONECT    69    52    54    63                                                  
CONECT    70    51    53    64                                                  
CONECT    71    50    54    65                                                  
CONECT    72    49    53    66                                                  
CONECT    73    75                                                              
CONECT    74    75                                                              
CONECT    75     7    73    74                                                  
UNIT ENERGY   kcal                                                              
ENERGY       -6340.583428                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  water_zno_h                                                             
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    37    72                                                            
CRYSTX     9.82500   10.55000   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT    2  73  2.3200    0.00  0.1000  0.0000000       0       0      
BOND RESTRAINT    4  73  3.3000    0.00  0.1000  0.0000000       0       0      
BOND RESTRAINT    2  74  2.3200    0.00  0.1000  0.0000000       0       0      
BOND RESTRAINT    6  74  3.3000    0.00  0.1000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   4.42778   2.39243  28.25954    O   0 0  0.00000
HETATM     2 O                   4.41067   7.63609  28.37984    O   0 0  0.00000
HETATM     3 O                   7.69745   2.37674  28.27632    O   0 0  0.00000
HETATM     4 O                   7.67646   7.60902  28.27302    O   0 0  0.00000
HETATM     5 O                   1.14711   2.37316  28.28007    O   0 0  0.00000
HETATM     6 O                   1.14129   7.64017  28.26120    O   0 0  0.00000
HETATM     7 Zn                  4.40784   4.34755  28.26609    Zn  0 0  0.00000
HETATM     8 Zn                  4.42663   9.60511  28.14288    Zn  0 0  0.00000
HETATM     9 Zn                  7.67010   4.32150  28.12833    Zn  0 0  0.00000
HETATM    10 Zn                  7.68655   9.55033  28.11779    Zn  0 0  0.00000
HETATM    11 Zn                  1.16400   4.32077  28.14625    Zn  0 0  0.00000
HETATM    12 Zn                  1.15344   9.58167  28.11656    Zn  0 0  0.00000
HETATM    13 O                   6.02350   4.97453  27.33371    O   0 0  0.00000
HETATM    14 O                   6.05834  -0.28902  27.35030    O   0 0  0.00000
HETATM    15 O                   9.33551   4.97611  27.36798    O   0 0  0.00000
HETATM    16 O                   9.32987  -0.29018  27.36001    O   0 0  0.00000
HETATM    17 O                   2.79513   4.98747  27.33453    O   0 0  0.00000
HETATM    18 O                   2.79293  -0.27819  27.34411    O   0 0  0.00000
HETATM    19 Zn                  6.03955   6.94849  27.36861    Zn  0 0  0.00000
HETATM    20 Zn                  6.06118   1.68452  27.38977    Zn  0 0  0.00000
HETATM    21 Zn                  9.32795   6.94783  27.40994    Zn  0 0  0.00000
HETATM    22 Zn                  9.33451   1.67800  27.41289    Zn  0 0  0.00000
HETATM    23 Zn                  2.77831   6.95773  27.38421    Zn  0 0  0.00000
HETATM    24 Zn                  2.78955   1.69559  27.39119    Zn  0 0  0.00000
HETATM    25 O                   6.06569   2.33800  25.46429    O   0 0  0.00000
HETATM    26 O                   6.05310   7.61966  25.47327    O   0 0  0.00000
HETATM    27 O                  -0.48232   2.34418  25.47772    O   0 0  0.00000
HETATM    28 O                  -0.49166   7.61970  25.48231    O   0 0  0.00000
HETATM    29 O                   2.78956   2.34828  25.46952    O   0 0  0.00000
HETATM    30 O                   2.79211   7.61804  25.47204    O   0 0  0.00000
HETATM    31 Zn                  6.05159   4.33780  25.43702    Zn  0 0  0.00000
HETATM    32 Zn                  6.06510   9.62056  25.43721    Zn  0 0  0.00000
HETATM    33 Zn                  9.33648   4.34871  25.45588    Zn  0 0  0.00000
HETATM    34 Zn                 -0.48434   9.61958  25.44507    Zn  0 0  0.00000
HETATM    35 Zn                  2.79352   4.34286  25.44409    Zn  0 0  0.00000
HETATM    36 Zn                  2.78947   9.61961  25.44104    Zn  0 0  0.00000
HETATM    37 O                   4.42582   4.98377  24.50796    O   0 0  0.00000
HETATM    38 O                   4.42582  -0.29123  24.50796    O   0 0  0.00000
HETATM    39 O                   7.70082   4.98377  24.50796    O   0 0  0.00000
HETATM    40 O                   7.70082  -0.29123  24.50796    O   0 0  0.00000
HETATM    41 O                   1.15082   4.98377  24.50796    O   0 0  0.00000
HETATM    42 O                   1.15082  -0.29123  24.50796    O   0 0  0.00000
HETATM    43 Zn                  4.42582   7.00146  24.50796    Zn  0 0  0.00000
HETATM    44 Zn                  4.42582   1.72646  24.50796    Zn  0 0  0.00000
HETATM    45 Zn                  7.70082   7.00146  24.50796    Zn  0 0  0.00000
HETATM    46 Zn                  7.70082   1.72646  24.50796    Zn  0 0  0.00000
HETATM    47 Zn                  1.15082   7.00146  24.50796    Zn  0 0  0.00000
HETATM    48 Zn                  1.15082   1.72646  24.50796    Zn  0 0  0.00000
HETATM    49 O                   4.42582   2.34627  22.61714    O   0 0  0.00000
HETATM    50 O                   4.42582   7.62127  22.61714    O   0 0  0.00000
HETATM    51 O                   7.70082   2.34627  22.61714    O   0 0  0.00000
HETATM    52 O                   7.70082   7.62127  22.61714    O   0 0  0.00000
HETATM    53 O                   1.15082   2.34627  22.61714    O   0 0  0.00000
HETATM    54 O                   1.15082   7.62127  22.61714    O   0 0  0.00000
HETATM    55 Zn                  4.42582   4.36396  22.61714    Zn  0 0  0.00000
HETATM    56 Zn                  4.42582   9.63896  22.61714    Zn  0 0  0.00000
HETATM    57 Zn                  7.70082   4.36396  22.61714    Zn  0 0  0.00000
HETATM    58 Zn                  7.70082   9.63896  22.61714    Zn  0 0  0.00000
HETATM    59 Zn                  1.15082   4.36396  22.61714    Zn  0 0  0.00000
HETATM    60 Zn                  1.15082   9.63896  22.61714    Zn  0 0  0.00000
HETATM    61 O                   6.06332   4.98377  21.67173    O   0 0  0.00000
HETATM    62 O                   6.06332  -0.29123  21.67173    O   0 0  0.00000
HETATM    63 O                   9.33832   4.98377  21.67173    O   0 0  0.00000
HETATM    64 O                   9.33832  -0.29123  21.67173    O   0 0  0.00000
HETATM    65 O                   2.78832   4.98377  21.67173    O   0 0  0.00000
HETATM    66 O                   2.78832  -0.29123  21.67173    O   0 0  0.00000
HETATM    67 Zn                  6.06332   7.00146  21.67173    Zn  0 0  0.00000
HETATM    68 Zn                  6.06332   1.72646  21.67173    Zn  0 0  0.00000
HETATM    69 Zn                  9.33832   7.00146  21.67173    Zn  0 0  0.00000
HETATM    70 Zn                  9.33832   1.72646  21.67173    Zn  0 0  0.00000
HETATM    71 Zn                  2.78832   7.00146  21.67173    Zn  0 0  0.00000
HETATM    72 Zn                  2.78832   1.72646  21.67173    Zn  0 0  0.00000
HETATM    73 H                   5.24003   5.81336  30.67646    H   0 0  0.00000
HETATM    74 H                   4.38311   6.70794  29.62526    H   0 0  0.00000
HETATM    75 O                   4.42127   5.75826  30.15923    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     7    20    24                                                  
CONECT     2     8    19    23    74                                            
CONECT     3     9    20    22                                                  
CONECT     4    10    19    21                                                  
CONECT     5    11    22    24                                                  
CONECT     6    12    21    23                                                  
CONECT     7     1    13    17    75                                            
CONECT     8     2    14    18                                                  
CONECT     9     3    13    15                                                  
CONECT    10     4    14    16                                                  
CONECT    11     5    15    17                                                  
CONECT    12     6    16    18                                                  
CONECT    13     7     9    19    31                                            
CONECT    14     8    10    20    32                                            
CONECT    15     9    11    21    33                                            
CONECT    16    10    12    22    34                                            
CONECT    17     7    11    23    35                                            
CONECT    18     8    12    24    36                                            
CONECT    19     2     4    13    26                                            
CONECT    20     1     3    14    25                                            
CONECT    21     4     6    15    28                                            
CONECT    22     3     5    16    27                                            
CONECT    23     2     6    17    30                                            
CONECT    24     1     5    18    29                                            
CONECT    25    20    31    44    46                                            
CONECT    26    19    32    43    45                                            
CONECT    27    22    33    46    48                                            
CONECT    28    21    34    45    47                                            
CONECT    29    24    35    44    48                                            
CONECT    30    23    36    43    47                                            
CONECT    31    13    25    37    39                                            
CONECT    32    14    26    38    40                                            
CONECT    33    15    27    39    41                                            
CONECT    34    16    28    40    42                                            
CONECT    35    17    29    37    41                                            
CONECT    36    18    30    38    42                                            
CONECT    37    31    35    43    55                                            
CONECT    38    32    36    44    56                                            
CONECT    39    31    33    45    57                                            
CONECT    40    32    34    46    58                                            
CONECT    41    33    35    47    59                                            
CONECT    42    34    36    48    60                                            
CONECT    43    26    30    37    50                                            
CONECT    44    25    29    38    49                                            
CONECT    45    26    28    39    52                                            
CONECT    46    25    27    40    51                                            
CONECT    47    28    30    41    54                                            
CONECT    48    27    29    42    53                                            
CONECT    49    44    55    68    72                                            
CONECT    50    43    56    67    71                                            
CONECT    51    46    57    68    70                                            
CONECT    52    45    58    67    69                                            
CONECT    53    48    59    70    72                                            
CONECT    54    47    60    69    71                                            
CONECT    55    37    49    61    65                                            
CONECT    56    38    50    62    66                                            
CONECT    57    39    51    61    63                                            
CONECT    58    40    52    62    64                                            
CONECT    59    41    53    63    65                                            
CONECT    60    42    54    64    66                                            
CONECT    61    55    57    67                                                  
CONECT    62    56    58    68                                                  
CONECT    63    57    59    69                                                  
CONECT    64    58    60    70                                                  
CONECT    65    55    59    71                                                  
CONECT    66    56    60    72                                                  
CONECT    67    50    52    61                                                  
CONECT    68    49    51    62                                                  
CONECT    69    52    54    63                                                  
CONECT    70    51    53    64                                                  
CONECT    71    50    54    65                                                  
CONECT    72    49    53    66                                                  
CONECT    73    75                                                              
CONECT    74     2    75                                                        
CONECT    75     7    73    74                                                  
UNIT ENERGY   kcal                                                              
ENERGY       -6346.606801                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  water_zno_i                                                             
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    37    72                                                            
CRYSTX     9.82500   10.55000   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   4.42561   2.39396  28.26055    O   0 0  0.00000
HETATM     2 O                   4.41636   7.63927  28.36470    O   0 0  0.00000
HETATM     3 O                   7.69816   2.37442  28.26448    O   0 0  0.00000
HETATM     4 O                   7.69140   7.65216  28.27193    O   0 0  0.00000
HETATM     5 O                   1.16158   2.36262  28.26551    O   0 0  0.00000
HETATM     6 O                   1.15588   7.64250  28.27167    O   0 0  0.00000
HETATM     7 Zn                  4.42273   4.34984  28.26302    Zn  0 0  0.00000
HETATM     8 Zn                  4.42869   9.59824  28.14219    Zn  0 0  0.00000
HETATM     9 Zn                  7.67271   4.32085  28.12649    Zn  0 0  0.00000
HETATM    10 Zn                  7.69448   9.59056  28.10404    Zn  0 0  0.00000
HETATM    11 Zn                  1.16969   4.31080  28.11165    Zn  0 0  0.00000
HETATM    12 Zn                  1.15558   9.58080  28.10470    Zn  0 0  0.00000
HETATM    13 O                   6.03435   4.98435  27.34108    O   0 0  0.00000
HETATM    14 O                   6.05194  -0.28249  27.34777    O   0 0  0.00000
HETATM    15 O                   9.33134   4.97937  27.36674    O   0 0  0.00000
HETATM    16 O                   9.33890  -0.28200  27.34985    O   0 0  0.00000
HETATM    17 O                   2.80965   4.97780  27.33505    O   0 0  0.00000
HETATM    18 O                   2.79917  -0.29001  27.34319    O   0 0  0.00000
HETATM    19 Zn                  6.06149   6.95508  27.39461    Zn  0 0  0.00000
HETATM    20 Zn                  6.06062   1.69153  27.39979    Zn  0 0  0.00000
HETATM    21 Zn                  9.33150   6.95199  27.42242    Zn  0 0  0.00000
HETATM    22 Zn                  9.33533   1.68733  27.39898    Zn  0 0  0.00000
HETATM    23 Zn                  2.77903   6.95272  27.37468    Zn  0 0  0.00000
HETATM    24 Zn                  2.80476   1.68007  27.39539    Zn  0 0  0.00000
HETATM    25 O                   6.05896   2.34104  25.47290    O   0 0  0.00000
HETATM    26 O                   6.05366   7.61333  25.48301    O   0 0  0.00000
HETATM    27 O                  -0.48783   2.34583  25.47323    O   0 0  0.00000
HETATM    28 O                  -0.48952   7.61275  25.48090    O   0 0  0.00000
HETATM    29 O                   2.78423   2.33840  25.46802    O   0 0  0.00000
HETATM    30 O                   2.78476   7.61201  25.47189    O   0 0  0.00000
HETATM    31 Zn                  6.05661   4.34220  25.44757    Zn  0 0  0.00000
HETATM    32 Zn                  6.05807   9.61603  25.43889    Zn  0 0  0.00000
HETATM    33 Zn                  9.33680   4.34935  25.45039    Zn  0 0  0.00000
HETATM    34 Zn                 -0.48421   9.61955  25.44328    Zn  0 0  0.00000
HETATM    35 Zn                  2.79259   4.33572  25.44039    Zn  0 0  0.00000
HETATM    36 Zn                  2.78639   9.61523  25.43538    Zn  0 0  0.00000
HETATM    37 O                   4.42372   4.98256  24.51023    O   0 0  0.00000
HETATM    38 O                   4.42372  -0.29244  24.51023    O   0 0  0.00000
HETATM    39 O                   7.69872   4.98256  24.51023    O   0 0  0.00000
HETATM    40 O                   7.69872  -0.29244  24.51023    O   0 0  0.00000
HETATM    41 O                   1.14872   4.98256  24.51023    O   0 0  0.00000
HETATM    42 O                   1.14872  -0.29244  24.51023    O   0 0  0.00000
HETATM    43 Zn                  4.42372   7.00025  24.51023    Zn  0 0  0.00000
HETATM    44 Zn                  4.42372   1.72525  24.51023    Zn  0 0  0.00000
HETATM    45 Zn                  7.69872   7.00025  24.51023    Zn  0 0  0.00000
HETATM    46 Zn                  7.69872   1.72525  24.51023    Zn  0 0  0.00000
HETATM    47 Zn                  1.14872   7.00025  24.51023    Zn  0 0  0.00000
HETATM    48 Zn                  1.14872   1.72525  24.51023    Zn  0 0  0.00000
HETATM    49 O                   4.42372   2.34506  22.61941    O   0 0  0.00000
HETATM    50 O                   4.42372   7.62006  22.61941    O   0 0  0.00000
HETATM    51 O                   7.69872   2.34506  22.61941    O   0 0  0.00000
HETATM    52 O                   7.69872   7.62006  22.61941    O   0 0  0.00000
HETATM    53 O                   1.14872   2.34506  22.61941    O   0 0  0.00000
HETATM    54 O                   1.14872   7.62006  22.61941    O   0 0  0.00000
HETATM    55 Zn                  4.42372   4.36275  22.61941    Zn  0 0  0.00000
HETATM    56 Zn                  4.42372   9.63775  22.61941    Zn  0 0  0.00000
HETATM    57 Zn                  7.69872   4.36275  22.61941    Zn  0 0  0.00000
HETATM    58 Zn                  7.69872   9.63775  22.61941    Zn  0 0  0.00000
HETATM    59 Zn                  1.14872   4.36275  22.61941    Zn  0 0  0.00000
HETATM    60 Zn                  1.14872   9.63775  22.61941    Zn  0 0  0.00000
HETATM    61 O                   6.06122   4.98256  21.67400    O   0 0  0.00000
HETATM    62 O                   6.06122  -0.29244  21.67400    O   0 0  0.00000
HETATM    63 O                   9.33622   4.98256  21.67400    O   0 0  0.00000
HETATM    64 O                   9.33622  -0.29244  21.67400    O   0 0  0.00000
HETATM    65 O                   2.78622   4.98256  21.67400    O   0 0  0.00000
HETATM    66 O                   2.78622  -0.29244  21.67400    O   0 0  0.00000
HETATM    67 Zn                  6.06122   7.00025  21.67400    Zn  0 0  0.00000
HETATM    68 Zn                  6.06122   1.72525  21.67400    Zn  0 0  0.00000
HETATM    69 Zn                  9.33622   7.00025  21.67400    Zn  0 0  0.00000
HETATM    70 Zn                  9.33622   1.72525  21.67400    Zn  0 0  0.00000
HETATM    71 Zn                  2.78622   7.00025  21.67400    Zn  0 0  0.00000
HETATM    72 Zn                  2.78622   1.72525  21.67400    Zn  0 0  0.00000
HETATM    73 H                   4.41213   6.71590  29.61405    H   0 0  0.00000
HETATM    74 H                   3.53119   5.81135  30.63486    H   0 0  0.00000
HETATM    75 O                   4.37217   5.76916  30.14974    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     7    20    24                                                  
CONECT     2     8    19    23    73                                            
CONECT     3     9    20    22                                                  
CONECT     4    10    19    21                                                  
CONECT     5    11    22    24                                                  
CONECT     6    12    21    23                                                  
CONECT     7     1    13    17    75                                            
CONECT     8     2    14    18                                                  
CONECT     9     3    13    15                                                  
CONECT    10     4    14    16                                                  
CONECT    11     5    15    17                                                  
CONECT    12     6    16    18                                                  
CONECT    13     7     9    19    31                                            
CONECT    14     8    10    20    32                                            
CONECT    15     9    11    21    33                                            
CONECT    16    10    12    22    34                                            
CONECT    17     7    11    23    35                                            
CONECT    18     8    12    24    36                                            
CONECT    19     2     4    13    26                                            
CONECT    20     1     3    14    25                                            
CONECT    21     4     6    15    28                                            
CONECT    22     3     5    16    27                                            
CONECT    23     2     6    17    30                                            
CONECT    24     1     5    18    29                                            
CONECT    25    20    31    44    46                                            
CONECT    26    19    32    43    45                                            
CONECT    27    22    33    46    48                                            
CONECT    28    21    34    45    47                                            
CONECT    29    24    35    44    48                                            
CONECT    30    23    36    43    47                                            
CONECT    31    13    25    37    39                                            
CONECT    32    14    26    38    40                                            
CONECT    33    15    27    39    41                                            
CONECT    34    16    28    40    42                                            
CONECT    35    17    29    37    41                                            
CONECT    36    18    30    38    42                                            
CONECT    37    31    35    43    55                                            
CONECT    38    32    36    44    56                                            
CONECT    39    31    33    45    57                                            
CONECT    40    32    34    46    58                                            
CONECT    41    33    35    47    59                                            
CONECT    42    34    36    48    60                                            
CONECT    43    26    30    37    50                                            
CONECT    44    25    29    38    49                                            
CONECT    45    26    28    39    52                                            
CONECT    46    25    27    40    51                                            
CONECT    47    28    30    41    54                                            
CONECT    48    27    29    42    53                                            
CONECT    49    44    55    68    72                                            
CONECT    50    43    56    67    71                                            
CONECT    51    46    57    68    70                                            
CONECT    52    45    58    67    69                                            
CONECT    53    48    59    70    72                                            
CONECT    54    47    60    69    71                                            
CONECT    55    37    49    61    65                                            
CONECT    56    38    50    62    66                                            
CONECT    57    39    51    61    63                                            
CONECT    58    40    52    62    64                                            
CONECT    59    41    53    63    65                                            
CONECT    60    42    54    64    66                                            
CONECT    61    55    57    67                                                  
CONECT    62    56    58    68                                                  
CONECT    63    57    59    69                                                  
CONECT    64    58    60    70                                                  
CONECT    65    55    59    71                                                  
CONECT    66    56    60    72                                                  
CONECT    67    50    52    61                                                  
CONECT    68    49    51    62                                                  
CONECT    69    52    54    63                                                  
CONECT    70    51    53    64                                                  
CONECT    71    50    54    65                                                  
CONECT    72    49    53    66                                                  
CONECT    73     2    75                                                        
CONECT    74    75                                                              
CONECT    75     7    73    74                                                  
UNIT ENERGY   kcal                                                              
ENERGY       -6346.546244                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP  water_zno_i_old                                                         
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    37    72                                                            
CRYSTX     9.82500   10.55000   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   4.69219   1.96217  28.24974    O   0 0  0.00000
HETATM     2 O                   4.69987   7.13473  28.46301    O   0 0  0.00000
HETATM     3 O                   7.97388   1.88657  28.26912    O   0 0  0.00000
HETATM     4 O                   7.97595   7.20925  28.25937    O   0 0  0.00000
HETATM     5 O                   1.42965   1.89406  28.27552    O   0 0  0.00000
HETATM     6 O                   1.42629   7.17899  28.28315    O   0 0  0.00000
HETATM     7 Zn                  4.70089   3.94433  28.40373    Zn  0 0  0.00000
HETATM     8 Zn                  4.69983   9.22341  28.19491    Zn  0 0  0.00000
HETATM     9 Zn                  7.94896   3.83698  28.12031    Zn  0 0  0.00000
HETATM    10 Zn                  7.96829   9.15141  28.10555    Zn  0 0  0.00000
HETATM    11 Zn                  1.43201   3.83373  28.11715    Zn  0 0  0.00000
HETATM    12 Zn                  1.43502   9.11799  28.11621    Zn  0 0  0.00000
HETATM    13 O                   6.30778   4.51414  27.34202    O   0 0  0.00000
HETATM    14 O                   6.32311   9.81355  27.34367    O   0 0  0.00000
HETATM    15 O                   9.60485   4.51462  27.36456    O   0 0  0.00000
HETATM    16 O                  -0.20163  -0.74866  27.34589    O   0 0  0.00000
HETATM    17 O                   3.08238   4.51240  27.34880    O   0 0  0.00000
HETATM    18 O                   3.07016   9.80561  27.35692    O   0 0  0.00000
HETATM    19 Zn                  6.42733   6.46415  27.31764    Zn  0 0  0.00000
HETATM    20 Zn                  6.32007   1.23445  27.38107    Zn  0 0  0.00000
HETATM    21 Zn                 -0.20921   6.48811  27.42047    Zn  0 0  0.00000
HETATM    22 Zn                  9.62028   1.22033  27.39312    Zn  0 0  0.00000
HETATM    23 Zn                  2.97527   6.46171  27.31622    Zn  0 0  0.00000
HETATM    24 Zn                  3.07419   1.22717  27.38905    Zn  0 0  0.00000
HETATM    25 O                   6.33139   1.88498  25.45866    O   0 0  0.00000
HETATM    26 O                   6.33362   7.16478  25.46136    O   0 0  0.00000
HETATM    27 O                  -0.21940   1.89156  25.46811    O   0 0  0.00000
HETATM    28 O                  -0.21437   7.15109  25.48624    O   0 0  0.00000
HETATM    29 O                   3.05308   1.88074  25.46396    O   0 0  0.00000
HETATM    30 O                   3.06184   7.16267  25.46124    O   0 0  0.00000
HETATM    31 Zn                  6.31984   3.87817  25.43755    Zn  0 0  0.00000
HETATM    32 Zn                  6.32561   9.16793  25.44357    Zn  0 0  0.00000
HETATM    33 Zn                  9.60511   3.89239  25.45097    Zn  0 0  0.00000
HETATM    34 Zn                 -0.22309   9.15491  25.43480    Zn  0 0  0.00000
HETATM    35 Zn                  3.07156   3.87735  25.44558    Zn  0 0  0.00000
HETATM    36 Zn                  3.06433   9.15324  25.44998    Zn  0 0  0.00000
HETATM    37 O                   4.69266   4.52512  24.50814    O   0 0  0.00000
HETATM    38 O                   4.69266   9.80012  24.50814    O   0 0  0.00000
HETATM    39 O                   7.96766   4.52512  24.50814    O   0 0  0.00000
HETATM    40 O                   7.96766   9.80012  24.50814    O   0 0  0.00000
HETATM    41 O                   1.41766   4.52512  24.50814    O   0 0  0.00000
HETATM    42 O                   1.41766   9.80012  24.50814    O   0 0  0.00000
HETATM    43 Zn                  4.69266   6.54281  24.50814    Zn  0 0  0.00000
HETATM    44 Zn                  4.69266   1.26781  24.50814    Zn  0 0  0.00000
HETATM    45 Zn                  7.96766   6.54281  24.50814    Zn  0 0  0.00000
HETATM    46 Zn                  7.96766   1.26781  24.50814    Zn  0 0  0.00000
HETATM    47 Zn                  1.41766   6.54281  24.50814    Zn  0 0  0.00000
HETATM    48 Zn                  1.41766   1.26781  24.50814    Zn  0 0  0.00000
HETATM    49 O                   4.69266   1.88762  22.61732    O   0 0  0.00000
HETATM    50 O                   4.69266   7.16262  22.61732    O   0 0  0.00000
HETATM    51 O                   7.96766   1.88762  22.61732    O   0 0  0.00000
HETATM    52 O                   7.96766   7.16262  22.61732    O   0 0  0.00000
HETATM    53 O                   1.41766   1.88762  22.61732    O   0 0  0.00000
HETATM    54 O                   1.41766   7.16262  22.61732    O   0 0  0.00000
HETATM    55 Zn                  4.69266   3.90531  22.61732    Zn  0 0  0.00000
HETATM    56 Zn                  4.69266   9.18031  22.61732    Zn  0 0  0.00000
HETATM    57 Zn                  7.96766   3.90531  22.61732    Zn  0 0  0.00000
HETATM    58 Zn                  7.96766   9.18031  22.61732    Zn  0 0  0.00000
HETATM    59 Zn                  1.41766   3.90531  22.61732    Zn  0 0  0.00000
HETATM    60 Zn                  1.41766   9.18031  22.61732    Zn  0 0  0.00000
HETATM    61 O                   6.33016   4.52512  21.67191    O   0 0  0.00000
HETATM    62 O                   6.33016   9.80012  21.67191    O   0 0  0.00000
HETATM    63 O                   9.60516   4.52512  21.67191    O   0 0  0.00000
HETATM    64 O                   9.60516   9.80012  21.67191    O   0 0  0.00000
HETATM    65 O                   3.05516   4.52512  21.67191    O   0 0  0.00000
HETATM    66 O                   3.05516   9.80012  21.67191    O   0 0  0.00000
HETATM    67 Zn                  6.33016   6.54281  21.67191    Zn  0 0  0.00000
HETATM    68 Zn                  6.33016   1.26781  21.67191    Zn  0 0  0.00000
HETATM    69 Zn                  9.60516   6.54281  21.67191    Zn  0 0  0.00000
HETATM    70 Zn                  9.60516   1.26781  21.67191    Zn  0 0  0.00000
HETATM    71 Zn                  3.05516   6.54281  21.67191    Zn  0 0  0.00000
HETATM    72 Zn                  3.05516   1.26781  21.67191    Zn  0 0  0.00000
HETATM    73 H                   4.71840   6.55096  29.37979    H   0 0  0.00000
HETATM    74 H                   3.80102   5.27957  30.50290    H   0 0  0.00000
HETATM    75 O                   4.64946   5.19901  30.11478    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     7    20    24                                                  
CONECT     2     8    19    23    73                                            
CONECT     3     9    20    22                                                  
CONECT     4    10    19    21                                                  
CONECT     5    11    22    24                                                  
CONECT     6    12    21    23                                                  
CONECT     7     1    13    17    75                                            
CONECT     8     2    14    18                                                  
CONECT     9     3    13    15                                                  
CONECT    10     4    14    16                                                  
CONECT    11     5    15    17                                                  
CONECT    12     6    16    18                                                  
CONECT    13     7     9    19    31                                            
CONECT    14     8    10    20    32                                            
CONECT    15     9    11    21    33                                            
CONECT    16    10    12    22    34                                            
CONECT    17     7    11    23    35                                            
CONECT    18     8    12    24    36                                            
CONECT    19     2     4    13    26                                            
CONECT    20     1     3    14    25                                            
CONECT    21     4     6    15    28                                            
CONECT    22     3     5    16    27                                            
CONECT    23     2     6    17    30                                            
CONECT    24     1     5    18    29                                            
CONECT    25    20    31    44    46                                            
CONECT    26    19    32    43    45                                            
CONECT    27    22    33    46    48                                            
CONECT    28    21    34    45    47                                            
CONECT    29    24    35    44    48                                            
CONECT    30    23    36    43    47                                            
CONECT    31    13    25    37    39                                            
CONECT    32    14    26    38    40                                            
CONECT    33    15    27    39    41                                            
CONECT    34    16    28    40    42                                            
CONECT    35    17    29    37    41                                            
CONECT    36    18    30    38    42                                            
CONECT    37    31    35    43    55                                            
CONECT    38    32    36    44    56                                            
CONECT    39    31    33    45    57                                            
CONECT    40    32    34    46    58                                            
CONECT    41    33    35    47    59                                            
CONECT    42    34    36    48    60                                            
CONECT    43    26    30    37    50                                            
CONECT    44    25    29    38    49                                            
CONECT    45    26    28    39    52                                            
CONECT    46    25    27    40    51                                            
CONECT    47    28    30    41    54                                            
CONECT    48    27    29    42    53                                            
CONECT    49    44    55    68    72                                            
CONECT    50    43    56    67    71                                            
CONECT    51    46    57    68    70                                            
CONECT    52    45    58    67    69                                            
CONECT    53    48    59    70    72                                            
CONECT    54    47    60    69    71                                            
CONECT    55    37    49    61    65                                            
CONECT    56    38    50    62    66                                            
CONECT    57    39    51    61    63                                            
CONECT    58    40    52    62    64                                            
CONECT    59    41    53    63    65                                            
CONECT    60    42    54    64    66                                            
CONECT    61    55    57    67                                                  
CONECT    62    56    58    68                                                  
CONECT    63    57    59    69                                                  
CONECT    64    58    60    70                                                  
CONECT    65    55    59    71                                                  
CONECT    66    56    60    72                                                  
CONECT    67    50    52    61                                                  
CONECT    68    49    51    62                                                  
CONECT    69    52    54    63                                                  
CONECT    70    51    53    64                                                  
CONECT    71    50    54    65                                                  
CONECT    72    49    53    66                                                  
CONECT    73     2    75                                                        
CONECT    74    75                                                              
CONECT    75     7    73    74                                                  
UNIT ENERGY   kcal                                                              
ENERGY       -6343.964648                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP h2odiss0                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS     7    12                                                            
CRYSTX     3.27500    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   13  14  1.0468  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.84602   4.52913  28.12551    O   0 0  0.00000
HETATM     2 Zn                  0.85467   1.24133  28.10681    Zn  0 0  0.00000
HETATM     3 O                   2.49056   1.82846  27.17267    O   0 0  0.00000
HETATM     4 Zn                  2.48223   3.80775  27.19139    Zn  0 0  0.00000
HETATM     5 O                   2.49158   4.44668  25.29854    O   0 0  0.00000
HETATM     6 Zn                  2.48760   1.16043  25.28669    Zn  0 0  0.00000
HETATM     7 O                   0.85423   1.80668  24.34910    O   0 0  0.00000
HETATM     8 Zn                  0.85423   3.82437  24.34910    Zn  0 0  0.00000
HETATM     9 O                   0.85423   4.44418  22.45828    O   0 0  0.00000
HETATM    10 Zn                  0.85423   1.18687  22.45828    Zn  0 0  0.00000
HETATM    11 O                   2.49173   1.80668  21.51287    O   0 0  0.00000
HETATM    12 Zn                  2.49173   3.82437  21.51287    Zn  0 0  0.00000
HETATM    13 H                   0.82850   3.64620  29.42867    H   0 0  0.00000
HETATM    14 O                   0.77863   2.71876  29.94064    O   0 0  0.00000
HETATM    15 H                  -0.10095   2.73178  30.36587    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     4     4    13                                            
CONECT     2     1     3     3    14                                            
CONECT     3     2     2     4     6                                            
CONECT     4     1     1     3     5                                            
CONECT     5     4     6     8     8                                            
CONECT     6     3     5     7     7                                            
CONECT     7     6     6     8    10                                            
CONECT     8     5     5     7     9                                            
CONECT     9     8    10    12    12                                            
CONECT    10     7     9    11    11                                            
CONECT    11    10    10    12                                                  
CONECT    12     9     9    11                                                  
CONECT    13     1    14                                                        
CONECT    14     2    13    15                                                  
CONECT    15    14                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -1285.900673                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP h2odiss1                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS     7    12                                                            
CRYSTX     3.27500    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   13  14  1.0953  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.85650   4.51967  28.12741    O   0 0  0.00000
HETATM     2 Zn                  0.85707   1.23396  28.11393    Zn  0 0  0.00000
HETATM     3 O                   2.49153   1.81701  27.17516    O   0 0  0.00000
HETATM     4 Zn                  2.48935   3.79464  27.17645    Zn  0 0  0.00000
HETATM     5 O                   2.48603   4.44939  25.29810    O   0 0  0.00000
HETATM     6 Zn                  2.48619   1.16411  25.28225    Zn  0 0  0.00000
HETATM     7 O                   0.85064   1.81312  24.35273    O   0 0  0.00000
HETATM     8 Zn                  0.85064   3.83081  24.35273    Zn  0 0  0.00000
HETATM     9 O                   0.85064   4.45062  22.46191    O   0 0  0.00000
HETATM    10 Zn                  0.85064   1.19331  22.46191    Zn  0 0  0.00000
HETATM    11 O                   2.48814   1.81312  21.51650    O   0 0  0.00000
HETATM    12 Zn                  2.48814   3.83081  21.51650    Zn  0 0  0.00000
HETATM    13 H                   0.85484   3.66613  29.40696    H   0 0  0.00000
HETATM    14 O                   0.79184   2.70635  29.93397    O   0 0  0.00000
HETATM    15 H                  -0.08821   2.72833  30.34818    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     4     4    13                                            
CONECT     2     1     3     3    14                                            
CONECT     3     2     2     4     6                                            
CONECT     4     1     1     3     5                                            
CONECT     5     4     6     8     8                                            
CONECT     6     3     5     7     7                                            
CONECT     7     6     6     8    10                                            
CONECT     8     5     5     7     9                                            
CONECT     9     8    10    12    12                                            
CONECT    10     7     9    11    11                                            
CONECT    11    10    10    12                                                  
CONECT    12     9     9    11                                                  
CONECT    13     1    14                                                        
CONECT    14     2    13    15                                                  
CONECT    15    14                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -1286.172033                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP h2odiss2                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS     7    12                                                            
CRYSTX     3.27500    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   13  14  1.1434  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.86183   4.52661  28.12940    O   0 0  0.00000
HETATM     2 Zn                  0.85008   1.24403  28.12489    Zn  0 0  0.00000
HETATM     3 O                   2.48983   1.81813  27.17395    O   0 0  0.00000
HETATM     4 Zn                  2.50519   3.79608  27.16930    Zn  0 0  0.00000
HETATM     5 O                   2.49002   4.44603  25.29335    O   0 0  0.00000
HETATM     6 Zn                  2.48650   1.16040  25.28811    Zn  0 0  0.00000
HETATM     7 O                   0.84789   1.81068  24.35044    O   0 0  0.00000
HETATM     8 Zn                  0.84789   3.82837  24.35044    Zn  0 0  0.00000
HETATM     9 O                   0.84789   4.44818  22.45962    O   0 0  0.00000
HETATM    10 Zn                  0.84789   1.19087  22.45962    Zn  0 0  0.00000
HETATM    11 O                   2.48539   1.81068  21.51421    O   0 0  0.00000
HETATM    12 Zn                  2.48539   3.82837  21.51421    Zn  0 0  0.00000
HETATM    13 H                   0.84282   3.68998  29.37639    H   0 0  0.00000
HETATM    14 O                   0.78909   2.70442  29.93483    O   0 0  0.00000
HETATM    15 H                  -0.08031   2.74499  30.35857    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     4     4    13                                            
CONECT     2     1     3     3    14                                            
CONECT     3     2     2     4     6                                            
CONECT     4     1     1     3     5                                            
CONECT     5     4     6     8     8                                            
CONECT     6     3     5     7     7                                            
CONECT     7     6     6     8    10                                            
CONECT     8     5     5     7     9                                            
CONECT     9     8    10    12    12                                            
CONECT    10     7     9    11    11                                            
CONECT    11    10    10    12                                                  
CONECT    12     9     9    11                                                  
CONECT    13     1    14                                                        
CONECT    14     2    13    15                                                  
CONECT    15    14                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -1286.072440                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP h2odiss3                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS     7    12                                                            
CRYSTX     3.27500    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   13  14  1.1923  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.85570   4.53116  28.13149    O   0 0  0.00000
HETATM     2 Zn                  0.84989   1.26222  28.14266    Zn  0 0  0.00000
HETATM     3 O                   2.48858   1.81828  27.17623    O   0 0  0.00000
HETATM     4 Zn                  2.49166   3.79985  27.15944    Zn  0 0  0.00000
HETATM     5 O                   2.49120   4.43829  25.28657    O   0 0  0.00000
HETATM     6 Zn                  2.49309   1.15238  25.28836    Zn  0 0  0.00000
HETATM     7 O                   0.85068   1.80686  24.34901    O   0 0  0.00000
HETATM     8 Zn                  0.85068   3.82454  24.34901    Zn  0 0  0.00000
HETATM     9 O                   0.85068   4.44436  22.45819    O   0 0  0.00000
HETATM    10 Zn                  0.85068   1.18704  22.45819    Zn  0 0  0.00000
HETATM    11 O                   2.48818   1.80686  21.51278    O   0 0  0.00000
HETATM    12 Zn                  2.48818   3.82454  21.51278    Zn  0 0  0.00000
HETATM    13 H                   0.84634   3.72619  29.34491    H   0 0  0.00000
HETATM    14 O                   0.78219   2.70581  29.92945    O   0 0  0.00000
HETATM    15 H                  -0.09205   2.75601  30.32646    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     4     4    13                                            
CONECT     2     1     3     3    14                                            
CONECT     3     2     2     4     6                                            
CONECT     4     1     1     3     5                                            
CONECT     5     4     6     8     8                                            
CONECT     6     3     5     7     7                                            
CONECT     7     6     6     8    10                                            
CONECT     8     5     5     7     9                                            
CONECT     9     8    10    12    12                                            
CONECT    10     7     9    11    11                                            
CONECT    11    10    10    12                                                  
CONECT    12     9     9    11                                                  
CONECT    13     1    14                                                        
CONECT    14     2    13    15                                                  
CONECT    15    14                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -1285.581945                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP h2odiss4                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS     7    12                                                            
CRYSTX     3.27500    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   13  14  1.2408  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.86540   4.51892  28.13621    O   0 0  0.00000
HETATM     2 Zn                  0.85728   1.25836  28.16899    Zn  0 0  0.00000
HETATM     3 O                   2.49509   1.80549  27.17997    O   0 0  0.00000
HETATM     4 Zn                  2.50671   3.78836  27.13752    Zn  0 0  0.00000
HETATM     5 O                   2.48194   4.44641  25.27990    O   0 0  0.00000
HETATM     6 Zn                  2.47735   1.15836  25.28857    Zn  0 0  0.00000
HETATM     7 O                   0.84653   1.81186  24.34779    O   0 0  0.00000
HETATM     8 Zn                  0.84653   3.82955  24.34779    Zn  0 0  0.00000
HETATM     9 O                   0.84653   4.44936  22.45697    O   0 0  0.00000
HETATM    10 Zn                  0.84653   1.19205  22.45697    Zn  0 0  0.00000
HETATM    11 O                   2.48403   1.81186  21.51156    O   0 0  0.00000
HETATM    12 Zn                  2.48403   3.82955  21.51156    Zn  0 0  0.00000
HETATM    13 H                   0.86142   3.73539  29.31023    H   0 0  0.00000
HETATM    14 O                   0.80846   2.68409  29.92985    O   0 0  0.00000
HETATM    15 H                  -0.06214   2.75278  30.32342    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     4     4    13                                            
CONECT     2     1     3     3    14                                            
CONECT     3     2     2     4     6                                            
CONECT     4     1     1     3     5                                            
CONECT     5     4     6     8     8                                            
CONECT     6     3     5     7     7                                            
CONECT     7     6     6     8    10                                            
CONECT     8     5     5     7     9                                            
CONECT     9     8    10    12    12                                            
CONECT    10     7     9    11    11                                            
CONECT    11    10    10    12                                                  
CONECT    12     9     9    11                                                  
CONECT    13     1    14                                                        
CONECT    14     2    13    15                                                  
CONECT    15    14                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -1284.829509                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP h2odiss5                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS     7    12                                                            
CRYSTX     3.27500    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   13  14  1.2894  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.85482   4.51356  28.15459    O   0 0  0.00000
HETATM     2 Zn                  0.85518   1.27170  28.20000    Zn  0 0  0.00000
HETATM     3 O                   2.49228   1.80043  27.18746    O   0 0  0.00000
HETATM     4 Zn                  2.50117   3.77463  27.12026    Zn  0 0  0.00000
HETATM     5 O                   2.48500   4.44609  25.27863    O   0 0  0.00000
HETATM     6 Zn                  2.49004   1.15844  25.29269    Zn  0 0  0.00000
HETATM     7 O                   0.84709   1.81326  24.34113    O   0 0  0.00000
HETATM     8 Zn                  0.84709   3.83095  24.34113    Zn  0 0  0.00000
HETATM     9 O                   0.84709   4.45076  22.45031    O   0 0  0.00000
HETATM    10 Zn                  0.84709   1.19345  22.45031    Zn  0 0  0.00000
HETATM    11 O                   2.48459   1.81326  21.50490    O   0 0  0.00000
HETATM    12 Zn                  2.48459   3.83095  21.50490    Zn  0 0  0.00000
HETATM    13 H                   0.84509   3.76423  29.27445    H   0 0  0.00000
HETATM    14 O                   0.79146   2.67314  29.93597    O   0 0  0.00000
HETATM    15 H                  -0.07467   2.75288  30.32572    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     4     4    13                                            
CONECT     2     1     3     3    14                                            
CONECT     3     2     2     4     6                                            
CONECT     4     1     1     3     5                                            
CONECT     5     4     6     8     8                                            
CONECT     6     3     5     7     7                                            
CONECT     7     6     6     8    10                                            
CONECT     8     5     5     7     9                                            
CONECT     9     8    10    12    12                                            
CONECT    10     7     9    11    11                                            
CONECT    11    10    10    12                                                  
CONECT    12     9     9    11                                                  
CONECT    13     1    14                                                        
CONECT    14     2    13    15                                                  
CONECT    15    14                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -1283.960686                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP h2odiss6                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS     7    12                                                            
CRYSTX     3.27500    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   13  14  1.3379  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.84750   4.50510  28.17267    O   0 0  0.00000
HETATM     2 Zn                  0.85155   1.29423  28.24068    Zn  0 0  0.00000
HETATM     3 O                   2.48504   1.79433  27.19698    O   0 0  0.00000
HETATM     4 Zn                  2.48571   3.76236  27.09041    Zn  0 0  0.00000
HETATM     5 O                   2.48793   4.44593  25.26707    O   0 0  0.00000
HETATM     6 Zn                  2.49313   1.15942  25.28732    Zn  0 0  0.00000
HETATM     7 O                   0.85356   1.80999  24.33918    O   0 0  0.00000
HETATM     8 Zn                  0.85356   3.82768  24.33918    Zn  0 0  0.00000
HETATM     9 O                   0.85356   4.44749  22.44836    O   0 0  0.00000
HETATM    10 Zn                  0.85356   1.19018  22.44836    Zn  0 0  0.00000
HETATM    11 O                   2.49106   1.80999  21.50295    O   0 0  0.00000
HETATM    12 Zn                  2.49106   3.82768  21.50295    Zn  0 0  0.00000
HETATM    13 H                   0.82114   3.82116  29.21930    H   0 0  0.00000
HETATM    14 O                   0.77244   2.68707  29.93198    O   0 0  0.00000
HETATM    15 H                  -0.09450   2.76937  30.30608    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     4     4    13                                            
CONECT     2     1     3     3    14                                            
CONECT     3     2     2     4     6                                            
CONECT     4     1     1     3     5                                            
CONECT     5     4     6     8     8                                            
CONECT     6     3     5     7     7                                            
CONECT     7     6     6     8    10                                            
CONECT     8     5     5     7     9                                            
CONECT     9     8    10    12    12                                            
CONECT    10     7     9    11    11                                            
CONECT    11    10    10    12                                                  
CONECT    12     9     9    11                                                  
CONECT    13     1    14                                                        
CONECT    14     2    13    15                                                  
CONECT    15    14                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -1283.640263                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP h2odiss7                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS     7    12                                                            
CRYSTX     3.27500    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   13  14  1.3864  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.84908   4.50621  28.18876    O   0 0  0.00000
HETATM     2 Zn                  0.84792   1.32032  28.25803    Zn  0 0  0.00000
HETATM     3 O                   2.48474   1.78969  27.20047    O   0 0  0.00000
HETATM     4 Zn                  2.48612   3.75532  27.08267    Zn  0 0  0.00000
HETATM     5 O                   2.49111   4.44045  25.26441    O   0 0  0.00000
HETATM     6 Zn                  2.49260   1.15254  25.28847    Zn  0 0  0.00000
HETATM     7 O                   0.85489   1.80731  24.33568    O   0 0  0.00000
HETATM     8 Zn                  0.85489   3.82500  24.33568    Zn  0 0  0.00000
HETATM     9 O                   0.85489   4.44481  22.44486    O   0 0  0.00000
HETATM    10 Zn                  0.85489   1.18750  22.44486    Zn  0 0  0.00000
HETATM    11 O                   2.49239   1.80731  21.49945    O   0 0  0.00000
HETATM    12 Zn                  2.49239   3.82500  21.49945    Zn  0 0  0.00000
HETATM    13 H                   0.83960   3.87104  29.20330    H   0 0  0.00000
HETATM    14 O                   0.76243   2.68342  29.92698    O   0 0  0.00000
HETATM    15 H                  -0.10597   2.77973  30.28324    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     4     4    13                                            
CONECT     2     1     3     3    14                                            
CONECT     3     2     2     4     6                                            
CONECT     4     1     1     3     5                                            
CONECT     5     4     6     8     8                                            
CONECT     6     3     5     7     7                                            
CONECT     7     6     6     8    10                                            
CONECT     8     5     5     7     9                                            
CONECT     9     8    10    12    12                                            
CONECT    10     7     9    11    11                                            
CONECT    11    10    10    12                                                  
CONECT    12     9     9    11                                                  
CONECT    13     1    14                                                        
CONECT    14     2    13    15                                                  
CONECT    15    14                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -1283.940735                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP h2odiss8                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS     7    12                                                            
CRYSTX     3.27500    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   13  14  1.4350  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.85628   4.52434  28.20247    O   0 0  0.00000
HETATM     2 Zn                  0.84609   1.35025  28.25591    Zn  0 0  0.00000
HETATM     3 O                   2.48270   1.79400  27.18925    O   0 0  0.00000
HETATM     4 Zn                  2.48917   3.75943  27.09021    Zn  0 0  0.00000
HETATM     5 O                   2.49127   4.43309  25.26688    O   0 0  0.00000
HETATM     6 Zn                  2.49287   1.14591  25.28153    Zn  0 0  0.00000
HETATM     7 O                   0.85484   1.79850  24.33668    O   0 0  0.00000
HETATM     8 Zn                  0.85484   3.81618  24.33668    Zn  0 0  0.00000
HETATM     9 O                   0.85484   4.43600  22.44586    O   0 0  0.00000
HETATM    10 Zn                  0.85484   1.17868  22.44586    Zn  0 0  0.00000
HETATM    11 O                   2.49234   1.79850  21.50044    O   0 0  0.00000
HETATM    12 Zn                  2.49234   3.81618  21.50044    Zn  0 0  0.00000
HETATM    13 H                   0.83978   3.93194  29.19019    H   0 0  0.00000
HETATM    14 O                   0.75223   2.68649  29.91465    O   0 0  0.00000
HETATM    15 H                  -0.11208   2.78751  30.27354    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     4     4    13                                            
CONECT     2     1     3     3    14                                            
CONECT     3     2     2     4     6                                            
CONECT     4     1     1     3     5                                            
CONECT     5     4     6     8     8                                            
CONECT     6     3     5     7     7                                            
CONECT     7     6     6     8    10                                            
CONECT     8     5     5     7     9                                            
CONECT     9     8    10    12    12                                            
CONECT    10     7     9    11    11                                            
CONECT    11    10    10    12                                                  
CONECT    12     9     9    11                                                  
CONECT    13     1    14                                                        
CONECT    14     2    13    15                                                  
CONECT    15    14                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -1284.322475                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP h2odiss9                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS     7    12                                                            
CRYSTX     3.27500    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   13  14  1.4835  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.84847   4.51907  28.21307    O   0 0  0.00000
HETATM     2 Zn                  0.83982   1.34465  28.26569    Zn  0 0  0.00000
HETATM     3 O                   2.47343   1.79051  27.19029    O   0 0  0.00000
HETATM     4 Zn                  2.49615   3.75008  27.07882    Zn  0 0  0.00000
HETATM     5 O                   2.49470   4.43958  25.26443    O   0 0  0.00000
HETATM     6 Zn                  2.49375   1.15161  25.28234    Zn  0 0  0.00000
HETATM     7 O                   0.85840   1.80305  24.33678    O   0 0  0.00000
HETATM     8 Zn                  0.85840   3.82074  24.33678    Zn  0 0  0.00000
HETATM     9 O                   0.85840   4.44055  22.44596    O   0 0  0.00000
HETATM    10 Zn                  0.85840   1.18324  22.44596    Zn  0 0  0.00000
HETATM    11 O                   2.49590   1.80305  21.50054    O   0 0  0.00000
HETATM    12 Zn                  2.49590   3.82074  21.50054    Zn  0 0  0.00000
HETATM    13 H                   0.82889   3.94963  29.18105    H   0 0  0.00000
HETATM    14 O                   0.70893   2.65820  29.90977    O   0 0  0.00000
HETATM    15 H                  -0.16383   2.75065  30.24178    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     4     4    13                                            
CONECT     2     1     3     3    14                                            
CONECT     3     2     2     4     6                                            
CONECT     4     1     1     3     5                                            
CONECT     5     4     6     8     8                                            
CONECT     6     3     5     7     7                                            
CONECT     7     6     6     8    10                                            
CONECT     8     5     5     7     9                                            
CONECT     9     8    10    12    12                                            
CONECT    10     7     9    11    11                                            
CONECT    11    10    10    12                                                  
CONECT    12     9     9    11                                                  
CONECT    13     1    14                                                        
CONECT    14     2    13    15                                                  
CONECT    15    14                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -1284.566318                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP h2odiss10                                                                
RUTYPE NORMAL RUN                                                               
FIXATOMS     7    12                                                            
CRYSTX     3.27500    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   13  14  1.5321  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.85429   4.51047  28.23405    O   0 0  0.00000
HETATM     2 Zn                  0.84692   1.35616  28.27185    Zn  0 0  0.00000
HETATM     3 O                   2.48910   1.79060  27.19265    O   0 0  0.00000
HETATM     4 Zn                  2.48965   3.75314  27.07709    Zn  0 0  0.00000
HETATM     5 O                   2.49300   4.43306  25.26068    O   0 0  0.00000
HETATM     6 Zn                  2.49130   1.14531  25.28938    Zn  0 0  0.00000
HETATM     7 O                   0.85269   1.80309  24.33043    O   0 0  0.00000
HETATM     8 Zn                  0.85269   3.82078  24.33043    Zn  0 0  0.00000
HETATM     9 O                   0.85269   4.44059  22.43960    O   0 0  0.00000
HETATM    10 Zn                  0.85269   1.18328  22.43960    Zn  0 0  0.00000
HETATM    11 O                   2.49019   1.80309  21.49419    O   0 0  0.00000
HETATM    12 Zn                  2.49019   3.82078  21.49419    Zn  0 0  0.00000
HETATM    13 H                   0.84686   3.97227  29.18456    H   0 0  0.00000
HETATM    14 O                   0.77741   2.63964  29.93593    O   0 0  0.00000
HETATM    15 H                  -0.07979   2.71879  30.30704    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     4     4    13                                            
CONECT     2     1     3     3    14                                            
CONECT     3     2     2     4     6                                            
CONECT     4     1     1     3     5                                            
CONECT     5     4     6     8     8                                            
CONECT     6     3     5     7     7                                            
CONECT     7     6     6     8    10                                            
CONECT     8     5     5     7     9                                            
CONECT     9     8    10    12    12                                            
CONECT    10     7     9    11    11                                            
CONECT    11    10    10    12                                                  
CONECT    12     9     9    11                                                  
CONECT    13     1    14                                                        
CONECT    14     2    13    15                                                  
CONECT    15    14                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -1284.707307                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP h2odiss_ref                                                              
RUTYPE NORMAL RUN                                                               
FIXATOMS     7    12                                                            
CRYSTX     3.27500    5.27500   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   0.83175   4.44152  27.19568    O   0 0  0.00000
HETATM     2 Zn                  0.82069   1.10572  27.05076    Zn  0 0  0.00000
HETATM     3 O                   2.45747   1.78560  26.28864    O   0 0  0.00000
HETATM     4 Zn                  2.46842   3.75450  26.32667    Zn  0 0  0.00000
HETATM     5 O                   2.45300   4.42763  24.41057    O   0 0  0.00000
HETATM     6 Zn                  2.45085   1.14605  24.38343    Zn  0 0  0.00000
HETATM     7 O                   0.81918   1.78652  23.46469    O   0 0  0.00000
HETATM     8 Zn                  0.81918   3.80421  23.46469    Zn  0 0  0.00000
HETATM     9 O                   0.81918   4.42402  21.57387    O   0 0  0.00000
HETATM    10 Zn                  0.81918   1.16671  21.57387    Zn  0 0  0.00000
HETATM    11 O                   2.45668   1.78652  20.62846    O   0 0  0.00000
HETATM    12 Zn                  2.45668   3.80421  20.62846    Zn  0 0  0.00000
HETATM    13 H                  -1.69562   3.00720  54.57351    H   0 0  0.00000
HETATM    14 H                   4.00056   4.20267  54.59016    H   0 0  0.00000
HETATM    15 O                   1.64564   3.95403  54.57158    O   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     2     4     4                                                  
CONECT     2     1     3     3                                                  
CONECT     3     2     2     4     6                                            
CONECT     4     1     1     3     5                                            
CONECT     5     4     6     8     8                                            
CONECT     6     3     5     7     7                                            
CONECT     7     6     6     8    10                                            
CONECT     8     5     5     7     9                                            
CONECT     9     8    10    12    12                                            
CONECT    10     7     9    11    11                                            
CONECT    11    10    10    12                                                  
CONECT    12     9     9    11                                                  
CONECT    13    15                                                              
CONECT    14    15                                                              
CONECT    15    13    14                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -1266.971650                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step0                                                                 
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.49576  -0.45125  28.12504    O   0 0  0.00000
HETATM     2 O                   0.22177  -0.45680  28.13137    O   0 0  0.00000
HETATM     3 Zn                  3.49185   1.53822  28.11003    Zn  0 0  0.00000
HETATM     4 Zn                  6.77000   1.53071  28.11195    Zn  0 0  0.00000
HETATM     5 O                   5.13165   2.13297  27.18875    O   0 0  0.00000
HETATM     6 O                   1.85308   2.13161  27.17650    O   0 0  0.00000
HETATM     7 Zn                  1.85976   4.11707  27.17297    Zn  0 0  0.00000
HETATM     8 Zn                  5.12713   4.11681  27.18032    Zn  0 0  0.00000
HETATM     9 O                   1.83844  -0.48789  25.30082    O   0 0  0.00000
HETATM    10 O                   5.11570  -0.48466  25.30348    O   0 0  0.00000
HETATM    11 Zn                  1.84178   1.50581  25.28009    Zn  0 0  0.00000
HETATM    12 Zn                  5.12267   1.50711  25.28947    Zn  0 0  0.00000
HETATM    13 O                   3.48054   2.16141  24.35164    O   0 0  0.00000
HETATM    14 O                   0.20554   2.16141  24.35164    O   0 0  0.00000
HETATM    15 Zn                  3.48054   4.17910  24.35164    Zn  0 0  0.00000
HETATM    16 Zn                  0.20554   4.17910  24.35164    Zn  0 0  0.00000
HETATM    17 O                   3.48054   4.79891  22.46082    O   0 0  0.00000
HETATM    18 O                   6.75554   4.79891  22.46082    O   0 0  0.00000
HETATM    19 Zn                  3.48054   1.54160  22.46082    Zn  0 0  0.00000
HETATM    20 Zn                  0.20554   1.54160  22.46082    Zn  0 0  0.00000
HETATM    21 O                   1.84304   2.16141  21.51541    O   0 0  0.00000
HETATM    22 O                   5.11804   2.16141  21.51541    O   0 0  0.00000
HETATM    23 Zn                  5.11804   4.17910  21.51541    Zn  0 0  0.00000
HETATM    24 Zn                  1.84304   4.17910  21.51541    Zn  0 0  0.00000
HETATM    25 H                   3.47802   3.95267  29.40757    H   0 0  0.00000
HETATM    26 H                   6.75338   3.95116  29.41003    H   0 0  0.00000
HETATM    27 O                   3.38074   3.00730  29.94323    O   0 0  0.00000
HETATM    28 O                   6.67271   3.00024  29.94478    O   0 0  0.00000
HETATM    29 H                   2.45643   3.02395  30.25710    H   0 0  0.00000
HETATM    30 H                   5.75810   3.01634  30.28149    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    12                                            
CONECT     6     3     4     7    11                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    11    15    16                                            
CONECT    10     8    12    15    16                                            
CONECT    11     6     9    13    14                                            
CONECT    12     5    10    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    24                                                  
CONECT    22    19    20    23                                                  
CONECT    23    17    18    22                                                  
CONECT    24    17    18    21                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29                                                  
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    28                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -2576.303948                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step0_r                                                               
RUTYPE NORMAL RUN                                                               
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   25  27  1.0470  500.00  1.0000  0.0000000       0       0      
BOND RESTRAINT   26  28  1.0470  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.49795  -0.45011  28.12659    O   0 0  0.00000
HETATM     2 O                   0.22355  -0.45277  28.13703    O   0 0  0.00000
HETATM     3 Zn                  3.49421   1.53401  28.10497    Zn  0 0  0.00000
HETATM     4 Zn                  6.77175   1.53116  28.10814    Zn  0 0  0.00000
HETATM     5 O                   5.13566   2.13458  27.18348    O   0 0  0.00000
HETATM     6 O                   1.85909   2.13414  27.18166    O   0 0  0.00000
HETATM     7 Zn                  1.85321   4.11899  27.19247    Zn  0 0  0.00000
HETATM     8 Zn                  5.13685   4.12024  27.18327    Zn  0 0  0.00000
HETATM     9 O                   1.84086  -0.49259  25.30494    O   0 0  0.00000
HETATM    10 O                   5.12238  -0.48237  25.30250    O   0 0  0.00000
HETATM    11 Zn                  1.84411   1.49778  25.28515    Zn  0 0  0.00000
HETATM    12 Zn                  5.11900   1.51392  25.27815    Zn  0 0  0.00000
HETATM    13 O                   3.48122   2.16066  24.34940    O   0 0  0.00000
HETATM    14 O                   0.20622   2.16066  24.34940    O   0 0  0.00000
HETATM    15 Zn                  3.48122   4.17835  24.34940    Zn  0 0  0.00000
HETATM    16 Zn                  0.20622   4.17835  24.34940    Zn  0 0  0.00000
HETATM    17 O                   3.48122   4.79816  22.45858    O   0 0  0.00000
HETATM    18 O                   6.75622   4.79816  22.45858    O   0 0  0.00000
HETATM    19 Zn                  3.48122   1.54085  22.45858    Zn  0 0  0.00000
HETATM    20 Zn                  0.20622   1.54085  22.45858    Zn  0 0  0.00000
HETATM    21 O                   1.84372   2.16066  21.51317    O   0 0  0.00000
HETATM    22 O                   5.11872   2.16066  21.51317    O   0 0  0.00000
HETATM    23 Zn                  5.11872   4.17835  21.51317    Zn  0 0  0.00000
HETATM    24 Zn                  1.84372   4.17835  21.51317    Zn  0 0  0.00000
HETATM    25 H                   3.46172   3.93851  29.44550    H   0 0  0.00000
HETATM    26 H                   6.73870   3.93008  29.44992    H   0 0  0.00000
HETATM    27 O                   3.35444   3.01659  29.95281    O   0 0  0.00000
HETATM    28 O                   6.63786   3.00732  29.95798    O   0 0  0.00000
HETATM    29 H                   2.42755   3.02775  30.26915    H   0 0  0.00000
HETATM    30 H                   5.70951   3.01768  30.27508    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    12                                            
CONECT     6     3     4     7    11                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    11    15    16                                            
CONECT    10     8    12    15    16                                            
CONECT    11     6     9    13    14                                            
CONECT    12     5    10    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    24                                                  
CONECT    22    19    20    23                                                  
CONECT    23    17    18    22                                                  
CONECT    24    17    18    21                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29                                                  
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    28                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -2575.927726                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step1                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   25  27  1.1144  500.00  1.0000  0.0000000       0       0      
BOND RESTRAINT   26  28  1.0420  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.49398  -0.43777  28.13126    O   0 0  0.00000
HETATM     2 O                   0.21571  -0.45483  28.11868    O   0 0  0.00000
HETATM     3 Zn                  3.49819   1.55038  28.13540    Zn  0 0  0.00000
HETATM     4 Zn                  6.76617   1.53160  28.10584    Zn  0 0  0.00000
HETATM     5 O                   5.12236   2.13652  27.18165    O   0 0  0.00000
HETATM     6 O                   1.85387   2.13345  27.18908    O   0 0  0.00000
HETATM     7 Zn                  1.84543   4.11884  27.17827    Zn  0 0  0.00000
HETATM     8 Zn                  5.12936   4.11455  27.17487    Zn  0 0  0.00000
HETATM     9 O                   1.84742  -0.48886  25.30162    O   0 0  0.00000
HETATM    10 O                   5.12335  -0.48824  25.29776    O   0 0  0.00000
HETATM    11 Zn                  1.84762   1.50112  25.28588    Zn  0 0  0.00000
HETATM    12 Zn                  5.11727   1.50119  25.28181    Zn  0 0  0.00000
HETATM    13 O                   3.48411   2.15972  24.34943    O   0 0  0.00000
HETATM    14 O                   0.20911   2.15972  24.34943    O   0 0  0.00000
HETATM    15 Zn                  3.48411   4.17741  24.34943    Zn  0 0  0.00000
HETATM    16 Zn                  0.20911   4.17741  24.34943    Zn  0 0  0.00000
HETATM    17 O                   3.48411   4.79722  22.45861    O   0 0  0.00000
HETATM    18 O                   6.75911   4.79722  22.45861    O   0 0  0.00000
HETATM    19 Zn                  3.48411   1.53991  22.45861    Zn  0 0  0.00000
HETATM    20 Zn                  0.20911   1.53991  22.45861    Zn  0 0  0.00000
HETATM    21 O                   1.84661   2.15972  21.51320    O   0 0  0.00000
HETATM    22 O                   5.12161   2.15972  21.51320    O   0 0  0.00000
HETATM    23 Zn                  5.12161   4.17741  21.51320    Zn  0 0  0.00000
HETATM    24 Zn                  1.84661   4.17741  21.51320    Zn  0 0  0.00000
HETATM    25 H                   3.47723   3.98158  29.39851    H   0 0  0.00000
HETATM    26 H                   6.72269   3.92714  29.43322    H   0 0  0.00000
HETATM    27 O                   3.39369   3.01937  29.94889    O   0 0  0.00000
HETATM    28 O                   6.59523   3.01322  29.94342    O   0 0  0.00000
HETATM    29 H                   2.47947   3.03920  30.28883    H   0 0  0.00000
HETATM    30 H                   5.65098   3.03078  30.21816    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    12                                            
CONECT     6     3     4     7    11                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    11    15    16                                            
CONECT    10     8    12    15    16                                            
CONECT    11     6     9    13    14                                            
CONECT    12     5    10    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    24                                                  
CONECT    22    19    20    23                                                  
CONECT    23    17    18    22                                                  
CONECT    24    17    18    21                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29                                                  
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    28                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -2576.101288                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step2                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   25  27  1.1819  500.00  1.0000  0.0000000       0       0      
BOND RESTRAINT   26  28  1.0372  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.38997  -0.44276  28.15420    O   0 0  0.00000
HETATM     2 O                   6.65784  -0.45128  28.11637    O   0 0  0.00000
HETATM     3 Zn                  3.39538   1.56357  28.15457    Zn  0 0  0.00000
HETATM     4 Zn                  6.66591   1.53278  28.10199    Zn  0 0  0.00000
HETATM     5 O                   5.02610   2.13033  27.18012    O   0 0  0.00000
HETATM     6 O                   1.75825   2.13321  27.18568    O   0 0  0.00000
HETATM     7 Zn                  1.74354   4.11570  27.18236    Zn  0 0  0.00000
HETATM     8 Zn                  5.02881   4.11568  27.16331    Zn  0 0  0.00000
HETATM     9 O                   1.74286  -0.49249  25.30163    O   0 0  0.00000
HETATM    10 O                   5.01665  -0.48424  25.29773    O   0 0  0.00000
HETATM    11 Zn                  1.74867   1.49935  25.28432    Zn  0 0  0.00000
HETATM    12 Zn                  5.00964   1.50923  25.27863    Zn  0 0  0.00000
HETATM    13 O                   3.37779   2.15794  24.34805    O   0 0  0.00000
HETATM    14 O                   0.10279   2.15794  24.34805    O   0 0  0.00000
HETATM    15 Zn                  3.37779   4.17563  24.34805    Zn  0 0  0.00000
HETATM    16 Zn                  0.10279   4.17563  24.34805    Zn  0 0  0.00000
HETATM    17 O                   3.37779   4.79544  22.45723    O   0 0  0.00000
HETATM    18 O                   6.65279   4.79544  22.45723    O   0 0  0.00000
HETATM    19 Zn                  3.37779   1.53813  22.45723    Zn  0 0  0.00000
HETATM    20 Zn                  0.10279   1.53813  22.45723    Zn  0 0  0.00000
HETATM    21 O                   1.74029   2.15794  21.51182    O   0 0  0.00000
HETATM    22 O                   5.01529   2.15794  21.51182    O   0 0  0.00000
HETATM    23 Zn                  5.01529   4.17563  21.51182    Zn  0 0  0.00000
HETATM    24 Zn                  1.74029   4.17563  21.51182    Zn  0 0  0.00000
HETATM    25 H                   3.40991   4.00723  29.36819    H   0 0  0.00000
HETATM    26 H                   6.59487   3.92678  29.43844    H   0 0  0.00000
HETATM    27 O                   3.36639   2.99978  29.96088    O   0 0  0.00000
HETATM    28 O                   6.45543   3.01639  29.94282    O   0 0  0.00000
HETATM    29 H                   2.48252   3.03852  30.35339    H   0 0  0.00000
HETATM    30 H                   5.50772   3.03792  30.20967    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    12                                            
CONECT     6     3     4     7    11                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    11    15    16                                            
CONECT    10     8    12    15    16                                            
CONECT    11     6     9    13    14                                            
CONECT    12     5    10    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    24                                                  
CONECT    22    19    20    23                                                  
CONECT    23    17    18    22                                                  
CONECT    24    17    18    21                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29                                                  
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    28                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -2575.451690                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step3                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   25  27  1.2499  500.00  1.0000  0.0000000       0       0      
BOND RESTRAINT   26  28  1.0326  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.39009  -0.44443  28.15805    O   0 0  0.00000
HETATM     2 O                   6.65874  -0.45306  28.12151    O   0 0  0.00000
HETATM     3 Zn                  3.39532   1.57925  28.16937    Zn  0 0  0.00000
HETATM     4 Zn                  6.66113   1.53082  28.11236    Zn  0 0  0.00000
HETATM     5 O                   5.02215   2.12726  27.17287    O   0 0  0.00000
HETATM     6 O                   1.75613   2.13175  27.20189    O   0 0  0.00000
HETATM     7 Zn                  1.72205   4.11161  27.17213    Zn  0 0  0.00000
HETATM     8 Zn                  5.04536   4.11085  27.15465    Zn  0 0  0.00000
HETATM     9 O                   1.73698  -0.48607  25.30081    O   0 0  0.00000
HETATM    10 O                   5.01647  -0.49506  25.29115    O   0 0  0.00000
HETATM    11 Zn                  1.74618   1.50777  25.29739    Zn  0 0  0.00000
HETATM    12 Zn                  5.01793   1.49730  25.27462    Zn  0 0  0.00000
HETATM    13 O                   3.37860   2.15821  24.34605    O   0 0  0.00000
HETATM    14 O                   0.10360   2.15821  24.34605    O   0 0  0.00000
HETATM    15 Zn                  3.37860   4.17590  24.34605    Zn  0 0  0.00000
HETATM    16 Zn                  0.10360   4.17590  24.34605    Zn  0 0  0.00000
HETATM    17 O                   3.37860   4.79571  22.45523    O   0 0  0.00000
HETATM    18 O                   6.65360   4.79571  22.45523    O   0 0  0.00000
HETATM    19 Zn                  3.37860   1.53840  22.45523    Zn  0 0  0.00000
HETATM    20 Zn                  0.10360   1.53840  22.45523    Zn  0 0  0.00000
HETATM    21 O                   1.74110   2.15821  21.50982    O   0 0  0.00000
HETATM    22 O                   5.01610   2.15821  21.50982    O   0 0  0.00000
HETATM    23 Zn                  5.01610   4.17590  21.50982    Zn  0 0  0.00000
HETATM    24 Zn                  1.74110   4.17590  21.50982    Zn  0 0  0.00000
HETATM    25 H                   3.40724   4.05187  29.32188    H   0 0  0.00000
HETATM    26 H                   6.58442   3.93317  29.45206    H   0 0  0.00000
HETATM    27 O                   3.37747   2.99570  29.95646    O   0 0  0.00000
HETATM    28 O                   6.44749   3.01605  29.93860    O   0 0  0.00000
HETATM    29 H                   2.50092   3.04957  30.33505    H   0 0  0.00000
HETATM    30 H                   5.50090   3.03434  30.20577    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    12                                            
CONECT     6     3     4     7    11                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    11    15    16                                            
CONECT    10     8    12    15    16                                            
CONECT    11     6     9    13    14                                            
CONECT    12     5    10    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    24                                                  
CONECT    22    19    20    23                                                  
CONECT    23    17    18    22                                                  
CONECT    24    17    18    21                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29                                                  
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    28                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -2574.345197                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step4                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   25  27  1.3183  500.00  1.0000  0.0000000       0       0      
BOND RESTRAINT   26  28  1.0281  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.38802  -0.43979  28.16970    O   0 0  0.00000
HETATM     2 O                   6.65684  -0.44733  28.11701    O   0 0  0.00000
HETATM     3 Zn                  3.39154   1.61280  28.21871    Zn  0 0  0.00000
HETATM     4 Zn                  6.65116   1.53368  28.11791    Zn  0 0  0.00000
HETATM     5 O                   5.01364   2.13182  27.17065    O   0 0  0.00000
HETATM     6 O                   1.75616   2.12455  27.20615    O   0 0  0.00000
HETATM     7 Zn                  1.70613   4.10508  27.15836    Zn  0 0  0.00000
HETATM     8 Zn                  5.06398   4.10839  27.12846    Zn  0 0  0.00000
HETATM     9 O                   1.74234  -0.49740  25.29562    O   0 0  0.00000
HETATM    10 O                   5.01816  -0.48727  25.27530    O   0 0  0.00000
HETATM    11 Zn                  1.74499   1.49812  25.30475    Zn  0 0  0.00000
HETATM    12 Zn                  5.01087   1.50233  25.27246    Zn  0 0  0.00000
HETATM    13 O                   3.37933   2.15349  24.34371    O   0 0  0.00000
HETATM    14 O                   0.10433   2.15349  24.34371    O   0 0  0.00000
HETATM    15 Zn                  3.37933   4.17118  24.34371    Zn  0 0  0.00000
HETATM    16 Zn                  0.10433   4.17118  24.34371    Zn  0 0  0.00000
HETATM    17 O                   3.37933   4.79099  22.45289    O   0 0  0.00000
HETATM    18 O                   6.65433   4.79099  22.45289    O   0 0  0.00000
HETATM    19 Zn                  3.37933   1.53368  22.45289    Zn  0 0  0.00000
HETATM    20 Zn                  0.10433   1.53368  22.45289    Zn  0 0  0.00000
HETATM    21 O                   1.74183   2.15349  21.50748    O   0 0  0.00000
HETATM    22 O                   5.01683   2.15349  21.50748    O   0 0  0.00000
HETATM    23 Zn                  5.01683   4.17118  21.50748    Zn  0 0  0.00000
HETATM    24 Zn                  1.74183   4.17118  21.50748    Zn  0 0  0.00000
HETATM    25 H                   3.43764   4.12484  29.24278    H   0 0  0.00000
HETATM    26 H                   6.55722   3.93892  29.44986    H   0 0  0.00000
HETATM    27 O                   3.48257   3.01650  29.95479    O   0 0  0.00000
HETATM    28 O                   6.39776   3.03299  29.94243    O   0 0  0.00000
HETATM    29 H                   2.65909   3.09692  30.42346    H   0 0  0.00000
HETATM    30 H                   5.43732   3.05305  30.18116    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    12                                            
CONECT     6     3     4     7    11                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    11    15    16                                            
CONECT    10     8    12    15    16                                            
CONECT    11     6     9    13    14                                            
CONECT    12     5    10    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    24                                                  
CONECT    22    19    20    23                                                  
CONECT    23    17    18    22                                                  
CONECT    24    17    18    21                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29                                                  
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    28                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -2573.554836                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step5                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   25  27  1.3869  500.00  1.0000  0.0000000       0       0      
BOND RESTRAINT   26  28  1.0238  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.38968  -0.43629  28.20290    O   0 0  0.00000
HETATM     2 O                   6.65206  -0.45695  28.13793    O   0 0  0.00000
HETATM     3 Zn                  3.38361   1.65221  28.23395    Zn  0 0  0.00000
HETATM     4 Zn                  6.64559   1.52842  28.12005    Zn  0 0  0.00000
HETATM     5 O                   5.01215   2.12285  27.17038    O   0 0  0.00000
HETATM     6 O                   1.74550   2.12847  27.21099    O   0 0  0.00000
HETATM     7 Zn                  1.69075   4.10447  27.14850    Zn  0 0  0.00000
HETATM     8 Zn                  5.08728   4.09671  27.11214    Zn  0 0  0.00000
HETATM     9 O                   1.74122  -0.49339  25.29339    O   0 0  0.00000
HETATM    10 O                   5.01334  -0.49392  25.27604    O   0 0  0.00000
HETATM    11 Zn                  1.74237   1.49555  25.30141    Zn  0 0  0.00000
HETATM    12 Zn                  5.00781   1.49235  25.27127    Zn  0 0  0.00000
HETATM    13 O                   3.37959   2.15304  24.34405    O   0 0  0.00000
HETATM    14 O                   0.10459   2.15304  24.34405    O   0 0  0.00000
HETATM    15 Zn                  3.37959   4.17073  24.34405    Zn  0 0  0.00000
HETATM    16 Zn                  0.10459   4.17073  24.34405    Zn  0 0  0.00000
HETATM    17 O                   3.37959   4.79054  22.45323    O   0 0  0.00000
HETATM    18 O                   6.65459   4.79054  22.45323    O   0 0  0.00000
HETATM    19 Zn                  3.37959   1.53323  22.45323    Zn  0 0  0.00000
HETATM    20 Zn                  0.10459   1.53323  22.45323    Zn  0 0  0.00000
HETATM    21 O                   1.74209   2.15304  21.50782    O   0 0  0.00000
HETATM    22 O                   5.01709   2.15304  21.50782    O   0 0  0.00000
HETATM    23 Zn                  5.01709   4.17073  21.50782    Zn  0 0  0.00000
HETATM    24 Zn                  1.74209   4.17073  21.50782    Zn  0 0  0.00000
HETATM    25 H                   3.46100   4.21110  29.19537    H   0 0  0.00000
HETATM    26 H                   6.53352   3.90944  29.45742    H   0 0  0.00000
HETATM    27 O                   3.58519   3.02795  29.94129    O   0 0  0.00000
HETATM    28 O                   6.34932   3.00772  29.94380    O   0 0  0.00000
HETATM    29 H                   2.81327   3.10661  30.47731    H   0 0  0.00000
HETATM    30 H                   5.36742   3.03381  30.15305    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    12                                            
CONECT     6     3     4     7    11                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    11    15    16                                            
CONECT    10     8    12    15    16                                            
CONECT    11     6     9    13    14                                            
CONECT    12     5    10    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    24                                                  
CONECT    22    19    20    23                                                  
CONECT    23    17    18    22                                                  
CONECT    24    17    18    21                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29                                                  
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    28                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -2574.560032                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step6                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   25  27  1.4558  500.00  1.0000  0.0000000       0       0      
BOND RESTRAINT   26  28  1.0196  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.39010  -0.43760  28.21487    O   0 0  0.00000
HETATM     2 O                   6.64476  -0.45407  28.14157    O   0 0  0.00000
HETATM     3 Zn                  3.39102   1.66906  28.23581    Zn  0 0  0.00000
HETATM     4 Zn                  6.64210   1.53272  28.14169    Zn  0 0  0.00000
HETATM     5 O                   5.01359   2.11903  27.16373    O   0 0  0.00000
HETATM     6 O                   1.74034   2.12729  27.21964    O   0 0  0.00000
HETATM     7 Zn                  1.67424   4.09206  27.14587    Zn  0 0  0.00000
HETATM     8 Zn                  5.08408   4.08940  27.10763    Zn  0 0  0.00000
HETATM     9 O                   1.74091  -0.49536  25.29493    O   0 0  0.00000
HETATM    10 O                   5.02004  -0.49723  25.27147    O   0 0  0.00000
HETATM    11 Zn                  1.73939   1.50045  25.30658    Zn  0 0  0.00000
HETATM    12 Zn                  5.01067   1.49012  25.26434    Zn  0 0  0.00000
HETATM    13 O                   3.37842   2.15304  24.34202    O   0 0  0.00000
HETATM    14 O                   0.10342   2.15304  24.34202    O   0 0  0.00000
HETATM    15 Zn                  3.37842   4.17073  24.34202    Zn  0 0  0.00000
HETATM    16 Zn                  0.10342   4.17073  24.34202    Zn  0 0  0.00000
HETATM    17 O                   3.37842   4.79054  22.45120    O   0 0  0.00000
HETATM    18 O                   6.65342   4.79054  22.45120    O   0 0  0.00000
HETATM    19 Zn                  3.37842   1.53323  22.45120    Zn  0 0  0.00000
HETATM    20 Zn                  0.10342   1.53323  22.45120    Zn  0 0  0.00000
HETATM    21 O                   1.74092   2.15304  21.50579    O   0 0  0.00000
HETATM    22 O                   5.01592   2.15304  21.50579    O   0 0  0.00000
HETATM    23 Zn                  5.01592   4.17073  21.50579    Zn  0 0  0.00000
HETATM    24 Zn                  1.74092   4.17073  21.50579    Zn  0 0  0.00000
HETATM    25 H                   3.46784   4.27398  29.18390    H   0 0  0.00000
HETATM    26 H                   6.53118   3.91113  29.46296    H   0 0  0.00000
HETATM    27 O                   3.68144   3.01366  29.92152    O   0 0  0.00000
HETATM    28 O                   6.34606   3.01127  29.94420    O   0 0  0.00000
HETATM    29 H                   3.02320   3.07922  30.58963    H   0 0  0.00000
HETATM    30 H                   5.33799   3.04215  30.15650    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    12                                            
CONECT     6     3     4     7    11                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    11    15    16                                            
CONECT    10     8    12    15    16                                            
CONECT    11     6     9    13    14                                            
CONECT    12     5    10    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    24                                                  
CONECT    22    19    20    23                                                  
CONECT    23    17    18    22                                                  
CONECT    24    17    18    21                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29    30                                            
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    27    28                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -2575.954138                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step7                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   25  27  1.5250  500.00  1.0000  0.0000000       0       0      
BOND RESTRAINT   26  28  1.0156  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.37391  -0.42135  28.22606    O   0 0  0.00000
HETATM     2 O                   6.64642  -0.44546  28.13985    O   0 0  0.00000
HETATM     3 Zn                  3.38319   1.69352  28.22945    Zn  0 0  0.00000
HETATM     4 Zn                  6.64517   1.53701  28.15668    Zn  0 0  0.00000
HETATM     5 O                   5.01932   2.12867  27.16180    O   0 0  0.00000
HETATM     6 O                   1.73437   2.13516  27.20912    O   0 0  0.00000
HETATM     7 Zn                  1.66643   4.09666  27.13750    Zn  0 0  0.00000
HETATM     8 Zn                  5.08831   4.09931  27.11455    Zn  0 0  0.00000
HETATM     9 O                   1.73864  -0.49623  25.29149    O   0 0  0.00000
HETATM    10 O                   5.01128  -0.49733  25.27574    O   0 0  0.00000
HETATM    11 Zn                  1.74108   1.49585  25.30387    Zn  0 0  0.00000
HETATM    12 Zn                  5.00825   1.49272  25.26694    Zn  0 0  0.00000
HETATM    13 O                   3.37795   2.14571  24.34124    O   0 0  0.00000
HETATM    14 O                   0.10295   2.14571  24.34124    O   0 0  0.00000
HETATM    15 Zn                  3.37795   4.16340  24.34124    Zn  0 0  0.00000
HETATM    16 Zn                  0.10295   4.16340  24.34124    Zn  0 0  0.00000
HETATM    17 O                   3.37795   4.78321  22.45042    O   0 0  0.00000
HETATM    18 O                   6.65295   4.78321  22.45042    O   0 0  0.00000
HETATM    19 Zn                  3.37795   1.52590  22.45042    Zn  0 0  0.00000
HETATM    20 Zn                  0.10295   1.52590  22.45042    Zn  0 0  0.00000
HETATM    21 O                   1.74045   2.14571  21.50501    O   0 0  0.00000
HETATM    22 O                   5.01545   2.14571  21.50501    O   0 0  0.00000
HETATM    23 Zn                  5.01545   4.16340  21.50501    Zn  0 0  0.00000
HETATM    24 Zn                  1.74045   4.16340  21.50501    Zn  0 0  0.00000
HETATM    25 H                   3.44902   4.33440  29.17566    H   0 0  0.00000
HETATM    26 H                   6.54319   3.91925  29.46886    H   0 0  0.00000
HETATM    27 O                   3.73223   3.01305  29.90745    O   0 0  0.00000
HETATM    28 O                   6.36372   3.02376  29.95113    O   0 0  0.00000
HETATM    29 H                   3.18211   3.03489  30.66759    H   0 0  0.00000
HETATM    30 H                   5.33288   3.04890  30.15322    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    12                                            
CONECT     6     3     4     7    11                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    11    15    16                                            
CONECT    10     8    12    15    16                                            
CONECT    11     6     9    13    14                                            
CONECT    12     5    10    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    24                                                  
CONECT    22    19    20    23                                                  
CONECT    23    17    18    22                                                  
CONECT    24    17    18    21                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29    30                                            
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    27    28                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -2576.962436                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step8                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   25  27  1.5944  500.00  1.0000  0.0000000       0       0      
BOND RESTRAINT   26  28  1.0117  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.37280  -0.42177  28.24861    O   0 0  0.00000
HETATM     2 O                   6.63628  -0.43895  28.14282    O   0 0  0.00000
HETATM     3 Zn                  3.37374   1.70436  28.22969    Zn  0 0  0.00000
HETATM     4 Zn                  6.63780   1.53840  28.13534    Zn  0 0  0.00000
HETATM     5 O                   5.01143   2.12134  27.15264    O   0 0  0.00000
HETATM     6 O                   1.73358   2.13586  27.20906    O   0 0  0.00000
HETATM     7 Zn                  1.65199   4.09775  27.15130    Zn  0 0  0.00000
HETATM     8 Zn                  5.08040   4.09311  27.11707    Zn  0 0  0.00000
HETATM     9 O                   1.74280  -0.49811  25.29754    O   0 0  0.00000
HETATM    10 O                   5.01082  -0.50099  25.28023    O   0 0  0.00000
HETATM    11 Zn                  1.75140   1.49051  25.30840    Zn  0 0  0.00000
HETATM    12 Zn                  5.01027   1.48629  25.25848    Zn  0 0  0.00000
HETATM    13 O                   3.37960   2.14826  24.34189    O   0 0  0.00000
HETATM    14 O                   0.10460   2.14826  24.34189    O   0 0  0.00000
HETATM    15 Zn                  3.37960   4.16595  24.34189    Zn  0 0  0.00000
HETATM    16 Zn                  0.10460   4.16595  24.34189    Zn  0 0  0.00000
HETATM    17 O                   3.37960   4.78576  22.45107    O   0 0  0.00000
HETATM    18 O                   6.65460   4.78576  22.45107    O   0 0  0.00000
HETATM    19 Zn                  3.37960   1.52845  22.45107    Zn  0 0  0.00000
HETATM    20 Zn                  0.10460   1.52845  22.45107    Zn  0 0  0.00000
HETATM    21 O                   1.74210   2.14826  21.50566    O   0 0  0.00000
HETATM    22 O                   5.01710   2.14826  21.50566    O   0 0  0.00000
HETATM    23 Zn                  5.01710   4.16595  21.50566    Zn  0 0  0.00000
HETATM    24 Zn                  1.74210   4.16595  21.50566    Zn  0 0  0.00000
HETATM    25 H                   3.44234   4.36280  29.17642    H   0 0  0.00000
HETATM    26 H                   6.54879   3.90962  29.46353    H   0 0  0.00000
HETATM    27 O                   3.77308   2.98149  29.90873    O   0 0  0.00000
HETATM    28 O                   6.39191   3.00852  29.93704    O   0 0  0.00000
HETATM    29 H                   3.27499   2.94689  30.70595    H   0 0  0.00000
HETATM    30 H                   5.34587   3.02271  30.14277    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    12                                            
CONECT     6     3     4     7    11                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    11    15    16                                            
CONECT    10     8    12    15    16                                            
CONECT    11     6     9    13    14                                            
CONECT    12     5    10    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    24                                                  
CONECT    22    19    20    23                                                  
CONECT    23    17    18    22                                                  
CONECT    24    17    18    21                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29    30                                            
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    27    28                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -2577.365104                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step9                                                                 
RUTYPE NORMAL RUN                                                               
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   25  27  1.6639  500.00  1.0000  0.0000000       0       0      
BOND RESTRAINT   26  28  1.0080  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.37789  -0.40369  28.25362    O   0 0  0.00000
HETATM     2 O                   6.63527  -0.43894  28.13623    O   0 0  0.00000
HETATM     3 Zn                  3.36744   1.72668  28.23224    Zn  0 0  0.00000
HETATM     4 Zn                  6.63963   1.54393  28.13900    Zn  0 0  0.00000
HETATM     5 O                   5.01234   2.12583  27.15362    O   0 0  0.00000
HETATM     6 O                   1.73139   2.14687  27.20646    O   0 0  0.00000
HETATM     7 Zn                  1.65427   4.11405  27.14758    Zn  0 0  0.00000
HETATM     8 Zn                  5.08521   4.08581  27.11334    Zn  0 0  0.00000
HETATM     9 O                   1.74734  -0.49790  25.29560    O   0 0  0.00000
HETATM    10 O                   5.01943  -0.50374  25.27350    O   0 0  0.00000
HETATM    11 Zn                  1.74988   1.49206  25.31187    Zn  0 0  0.00000
HETATM    12 Zn                  5.01093   1.48351  25.26627    Zn  0 0  0.00000
HETATM    13 O                   3.37931   2.14265  24.34043    O   0 0  0.00000
HETATM    14 O                   0.10431   2.14265  24.34043    O   0 0  0.00000
HETATM    15 Zn                  3.37931   4.16034  24.34043    Zn  0 0  0.00000
HETATM    16 Zn                  0.10431   4.16034  24.34043    Zn  0 0  0.00000
HETATM    17 O                   3.37931   4.78015  22.44961    O   0 0  0.00000
HETATM    18 O                   6.65431   4.78015  22.44961    O   0 0  0.00000
HETATM    19 Zn                  3.37931   1.52284  22.44961    Zn  0 0  0.00000
HETATM    20 Zn                  0.10431   1.52284  22.44961    Zn  0 0  0.00000
HETATM    21 O                   1.74181   2.14265  21.50420    O   0 0  0.00000
HETATM    22 O                   5.01681   2.14265  21.50420    O   0 0  0.00000
HETATM    23 Zn                  5.01681   4.16034  21.50420    Zn  0 0  0.00000
HETATM    24 Zn                  1.74181   4.16034  21.50420    Zn  0 0  0.00000
HETATM    25 H                   3.43487   4.40983  29.16423    H   0 0  0.00000
HETATM    26 H                   6.53674   3.91007  29.46564    H   0 0  0.00000
HETATM    27 O                   3.77022   2.97179  29.92230    O   0 0  0.00000
HETATM    28 O                   6.38036   3.01318  29.93741    O   0 0  0.00000
HETATM    29 H                   3.30953   2.88239  30.73678    H   0 0  0.00000
HETATM    30 H                   5.32790   3.03075  30.14483    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    12                                            
CONECT     6     3     4     7    11                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    11    15    16                                            
CONECT    10     8    12    15    16                                            
CONECT    11     6     9    13    14                                            
CONECT    12     5    10    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    24                                                  
CONECT    22    19    20    23                                                  
CONECT    23    17    18    22                                                  
CONECT    24    17    18    21                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29    30                                            
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    27    28                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -2577.322846                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step10                                                                
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.38266  -0.40757  28.25495    O   0 0  0.00000
HETATM     2 O                   6.63592  -0.44766  28.14213    O   0 0  0.00000
HETATM     3 Zn                  3.38222   1.71661  28.23179    Zn  0 0  0.00000
HETATM     4 Zn                  6.64172   1.53957  28.14175    Zn  0 0  0.00000
HETATM     5 O                   5.01982   2.12604  27.15564    O   0 0  0.00000
HETATM     6 O                   1.74140   2.13614  27.20624    O   0 0  0.00000
HETATM     7 Zn                  1.65912   4.10142  27.15073    Zn  0 0  0.00000
HETATM     8 Zn                  5.08199   4.09109  27.11067    Zn  0 0  0.00000
HETATM     9 O                   1.73939  -0.49770  25.29367    O   0 0  0.00000
HETATM    10 O                   5.01308  -0.49738  25.27916    O   0 0  0.00000
HETATM    11 Zn                  1.74160   1.49503  25.29504    Zn  0 0  0.00000
HETATM    12 Zn                  5.01127   1.49115  25.26824    Zn  0 0  0.00000
HETATM    13 O                   3.37686   2.14505  24.34212    O   0 0  0.00000
HETATM    14 O                   0.10186   2.14505  24.34212    O   0 0  0.00000
HETATM    15 Zn                  3.37686   4.16274  24.34212    Zn  0 0  0.00000
HETATM    16 Zn                  0.10186   4.16274  24.34212    Zn  0 0  0.00000
HETATM    17 O                   3.37686   4.78255  22.45130    O   0 0  0.00000
HETATM    18 O                   6.65186   4.78255  22.45130    O   0 0  0.00000
HETATM    19 Zn                  3.37686   1.52524  22.45130    Zn  0 0  0.00000
HETATM    20 Zn                  0.10186   1.52524  22.45130    Zn  0 0  0.00000
HETATM    21 O                   1.73936   2.14505  21.50589    O   0 0  0.00000
HETATM    22 O                   5.01436   2.14505  21.50589    O   0 0  0.00000
HETATM    23 Zn                  5.01436   4.16274  21.50589    Zn  0 0  0.00000
HETATM    24 Zn                  1.73936   4.16274  21.50589    Zn  0 0  0.00000
HETATM    25 H                   3.45157   4.37636  29.17137    H   0 0  0.00000
HETATM    26 H                   6.54040   3.93264  29.43519    H   0 0  0.00000
HETATM    27 O                   3.77589   2.97560  29.91488    O   0 0  0.00000
HETATM    28 O                   6.39735   2.99694  29.93402    O   0 0  0.00000
HETATM    29 H                   3.24917   2.93362  30.69198    H   0 0  0.00000
HETATM    30 H                   5.36956   3.01247  30.15018    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    12                                            
CONECT     6     3     4     7    11                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    11    15    16                                            
CONECT    10     8    12    15    16                                            
CONECT    11     6     9    13    14                                            
CONECT    12     5    10    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    24                                                  
CONECT    22    19    20    23                                                  
CONECT    23    17    18    22                                                  
CONECT    24    17    18    21                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29    30                                            
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    27    28                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -2577.742611                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step10_r                                                              
RUTYPE NORMAL RUN                                                               
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   25  27  1.7336  500.00  1.0000  0.0000000       0       0      
BOND RESTRAINT   26  28  1.0044  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.37028  -0.40493  28.25353    O   0 0  0.00000
HETATM     2 O                   6.63291  -0.44682  28.13183    O   0 0  0.00000
HETATM     3 Zn                  3.37764   1.73327  28.22968    Zn  0 0  0.00000
HETATM     4 Zn                  6.64364   1.53205  28.12061    Zn  0 0  0.00000
HETATM     5 O                   5.01397   2.13130  27.15550    O   0 0  0.00000
HETATM     6 O                   1.73604   2.13371  27.20151    O   0 0  0.00000
HETATM     7 Zn                  1.64380   4.09603  27.14603    Zn  0 0  0.00000
HETATM     8 Zn                  5.08305   4.09623  27.10836    Zn  0 0  0.00000
HETATM     9 O                   1.74325  -0.50069  25.30125    O   0 0  0.00000
HETATM    10 O                   5.01577  -0.50488  25.27617    O   0 0  0.00000
HETATM    11 Zn                  1.74708   1.49035  25.30679    Zn  0 0  0.00000
HETATM    12 Zn                  5.01079   1.48224  25.26971    Zn  0 0  0.00000
HETATM    13 O                   3.37971   2.14811  24.34404    O   0 0  0.00000
HETATM    14 O                   0.10471   2.14811  24.34404    O   0 0  0.00000
HETATM    15 Zn                  3.37971   4.16580  24.34404    Zn  0 0  0.00000
HETATM    16 Zn                  0.10471   4.16580  24.34404    Zn  0 0  0.00000
HETATM    17 O                   3.37971   4.78561  22.45322    O   0 0  0.00000
HETATM    18 O                   6.65471   4.78561  22.45322    O   0 0  0.00000
HETATM    19 Zn                  3.37971   1.52830  22.45322    Zn  0 0  0.00000
HETATM    20 Zn                  0.10471   1.52830  22.45322    Zn  0 0  0.00000
HETATM    21 O                   1.74221   2.14811  21.50781    O   0 0  0.00000
HETATM    22 O                   5.01721   2.14811  21.50781    O   0 0  0.00000
HETATM    23 Zn                  5.01721   4.16580  21.50781    Zn  0 0  0.00000
HETATM    24 Zn                  1.74221   4.16580  21.50781    Zn  0 0  0.00000
HETATM    25 H                   3.43418   4.42318  29.14709    H   0 0  0.00000
HETATM    26 H                   6.52493   3.89069  29.46361    H   0 0  0.00000
HETATM    27 O                   3.77278   2.93174  29.95482    O   0 0  0.00000
HETATM    28 O                   6.37790   2.98663  29.91273    O   0 0  0.00000
HETATM    29 H                   3.42527   2.70056  30.79371    H   0 0  0.00000
HETATM    30 H                   5.30272   2.99125  30.11072    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    12                                            
CONECT     6     3     4     7    11                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    11    15    16                                            
CONECT    10     8    12    15    16                                            
CONECT    11     6     9    13    14                                            
CONECT    12     5    10    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    24                                                  
CONECT    22    19    20    23                                                  
CONECT    23    17    18    22                                                  
CONECT    24    17    18    21                                                  
CONECT    25     1                                                              
CONECT    26     2    28                                                        
CONECT    27     3    29    30                                                  
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    27    28                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -2576.962428                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step11                                                                
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   26  28  1.0056  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.37481  -0.40910  28.24374    O   0 0  0.00000
HETATM     2 O                   6.63862  -0.44301  28.13957    O   0 0  0.00000
HETATM     3 Zn                  3.37748   1.71473  28.22193    Zn  0 0  0.00000
HETATM     4 Zn                  6.64130   1.53920  28.14349    Zn  0 0  0.00000
HETATM     5 O                   5.01565   2.13016  27.15811    O   0 0  0.00000
HETATM     6 O                   1.73358   2.13694  27.20226    O   0 0  0.00000
HETATM     7 Zn                  1.65388   4.09497  27.15256    Zn  0 0  0.00000
HETATM     8 Zn                  5.08912   4.09813  27.11218    Zn  0 0  0.00000
HETATM     9 O                   1.73625  -0.50327  25.29630    O   0 0  0.00000
HETATM    10 O                   5.01026  -0.50461  25.27516    O   0 0  0.00000
HETATM    11 Zn                  5.01063   1.48486  25.27350    Zn  0 0  0.00000
HETATM    12 Zn                  1.74808   1.49256  25.29856    Zn  0 0  0.00000
HETATM    13 O                   3.37752   2.14579  24.34212    O   0 0  0.00000
HETATM    14 O                   0.10252   2.14579  24.34212    O   0 0  0.00000
HETATM    15 Zn                  3.37752   4.16348  24.34212    Zn  0 0  0.00000
HETATM    16 Zn                  0.10252   4.16348  24.34212    Zn  0 0  0.00000
HETATM    17 O                   3.37752   4.78329  22.45130    O   0 0  0.00000
HETATM    18 O                   6.65252   4.78329  22.45130    O   0 0  0.00000
HETATM    19 Zn                  3.37752   1.52598  22.45130    Zn  0 0  0.00000
HETATM    20 Zn                  0.10252   1.52598  22.45130    Zn  0 0  0.00000
HETATM    21 O                   1.74002   2.14579  21.50589    O   0 0  0.00000
HETATM    22 O                   5.01502   2.14579  21.50589    O   0 0  0.00000
HETATM    23 Zn                  1.74002   4.16348  21.50589    Zn  0 0  0.00000
HETATM    24 Zn                  5.01502   4.16348  21.50589    Zn  0 0  0.00000
HETATM    25 H                   3.44764   4.39674  29.16351    H   0 0  0.00000
HETATM    26 H                   6.54790   3.90790  29.46503    H   0 0  0.00000
HETATM    27 O                   3.77643   2.98554  29.91175    O   0 0  0.00000
HETATM    28 O                   6.38723   3.01176  29.93490    O   0 0  0.00000
HETATM    29 H                   3.31507   2.92123  30.72526    H   0 0  0.00000
HETATM    30 H                   5.33171   3.03386  30.13292    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    11                                            
CONECT     6     3     4     7    12                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    12    15    16                                            
CONECT    10     8    11    15    16                                            
CONECT    11     5    10    13    14                                            
CONECT    12     6     9    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    23                                                  
CONECT    22    19    20    24                                                  
CONECT    23    17    18    21                                                  
CONECT    24    17    18    22                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29    30                                            
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    27    28                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -2577.333659                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step12                                                                
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   26  28  1.1080  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.37689  -0.41002  28.25198    O   0 0  0.00000
HETATM     2 O                   6.63706  -0.44391  28.16293    O   0 0  0.00000
HETATM     3 Zn                  3.37484   1.71491  28.23485    Zn  0 0  0.00000
HETATM     4 Zn                  6.64470   1.54680  28.15761    Zn  0 0  0.00000
HETATM     5 O                   5.01950   2.12928  27.16301    O   0 0  0.00000
HETATM     6 O                   1.73476   2.13485  27.20593    O   0 0  0.00000
HETATM     7 Zn                  1.65525   4.10675  27.14480    Zn  0 0  0.00000
HETATM     8 Zn                  5.08427   4.09652  27.11128    Zn  0 0  0.00000
HETATM     9 O                   1.73677  -0.50189  25.29662    O   0 0  0.00000
HETATM    10 O                   5.01407  -0.50525  25.28230    O   0 0  0.00000
HETATM    11 Zn                  5.01413   1.48227  25.26977    Zn  0 0  0.00000
HETATM    12 Zn                  1.74703   1.49226  25.30020    Zn  0 0  0.00000
HETATM    13 O                   3.37706   2.14445  24.33813    O   0 0  0.00000
HETATM    14 O                   0.10206   2.14445  24.33813    O   0 0  0.00000
HETATM    15 Zn                  3.37706   4.16214  24.33813    Zn  0 0  0.00000
HETATM    16 Zn                  0.10206   4.16214  24.33813    Zn  0 0  0.00000
HETATM    17 O                   3.37706   4.78195  22.44731    O   0 0  0.00000
HETATM    18 O                   6.65206   4.78195  22.44731    O   0 0  0.00000
HETATM    19 Zn                  3.37706   1.52464  22.44731    Zn  0 0  0.00000
HETATM    20 Zn                  0.10206   1.52464  22.44731    Zn  0 0  0.00000
HETATM    21 O                   1.73956   2.14445  21.50190    O   0 0  0.00000
HETATM    22 O                   5.01456   2.14445  21.50190    O   0 0  0.00000
HETATM    23 Zn                  1.73956   4.16214  21.50190    Zn  0 0  0.00000
HETATM    24 Zn                  5.01456   4.16214  21.50190    Zn  0 0  0.00000
HETATM    25 H                   3.45536   4.38108  29.17120    H   0 0  0.00000
HETATM    26 H                   6.54247   3.95057  29.42560    H   0 0  0.00000
HETATM    27 O                   3.77419   2.98347  29.90781    O   0 0  0.00000
HETATM    28 O                   6.39597   2.99532  29.94962    O   0 0  0.00000
HETATM    29 H                   3.25844   2.94191  30.68848    H   0 0  0.00000
HETATM    30 H                   5.37459   3.01288  30.15327    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    11                                            
CONECT     6     3     4     7    12                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    12    15    16                                            
CONECT    10     8    11    15    16                                            
CONECT    11     5    10    13    14                                            
CONECT    12     6     9    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    23                                                  
CONECT    22    19    20    24                                                  
CONECT    23    17    18    21                                                  
CONECT    24    17    18    22                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29    30                                            
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    27    28                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -2577.664829                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step13                                                                
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   26  28  1.1600  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.37660  -0.41783  28.24559    O   0 0  0.00000
HETATM     2 O                   6.63900  -0.43747  28.15642    O   0 0  0.00000
HETATM     3 Zn                  3.38362   1.70633  28.23437    Zn  0 0  0.00000
HETATM     4 Zn                  6.64045   1.55517  28.15748    Zn  0 0  0.00000
HETATM     5 O                   5.01643   2.12489  27.16233    O   0 0  0.00000
HETATM     6 O                   1.73996   2.13940  27.21176    O   0 0  0.00000
HETATM     7 Zn                  1.65952   4.10323  27.14540    Zn  0 0  0.00000
HETATM     8 Zn                  5.08007   4.09021  27.10465    Zn  0 0  0.00000
HETATM     9 O                   1.74080  -0.49734  25.29457    O   0 0  0.00000
HETATM    10 O                   5.01460  -0.49940  25.27447    O   0 0  0.00000
HETATM    11 Zn                  5.00996   1.48869  25.27086    Zn  0 0  0.00000
HETATM    12 Zn                  1.74068   1.50168  25.30307    Zn  0 0  0.00000
HETATM    13 O                   3.37807   2.14369  24.33994    O   0 0  0.00000
HETATM    14 O                   0.10307   2.14369  24.33994    O   0 0  0.00000
HETATM    15 Zn                  3.37807   4.16138  24.33994    Zn  0 0  0.00000
HETATM    16 Zn                  0.10307   4.16138  24.33994    Zn  0 0  0.00000
HETATM    17 O                   3.37807   4.78119  22.44912    O   0 0  0.00000
HETATM    18 O                   6.65307   4.78119  22.44912    O   0 0  0.00000
HETATM    19 Zn                  3.37807   1.52388  22.44912    Zn  0 0  0.00000
HETATM    20 Zn                  0.10307   1.52388  22.44912    Zn  0 0  0.00000
HETATM    21 O                   1.74057   2.14369  21.50371    O   0 0  0.00000
HETATM    22 O                   5.01557   2.14369  21.50371    O   0 0  0.00000
HETATM    23 Zn                  1.74057   4.16138  21.50371    Zn  0 0  0.00000
HETATM    24 Zn                  5.01557   4.16138  21.50371    Zn  0 0  0.00000
HETATM    25 H                   3.44793   4.36360  29.16383    H   0 0  0.00000
HETATM    26 H                   6.54804   3.98640  29.39157    H   0 0  0.00000
HETATM    27 O                   3.76439   2.97561  29.91140    O   0 0  0.00000
HETATM    28 O                   6.39249   2.99117  29.92399    O   0 0  0.00000
HETATM    29 H                   3.23182   2.94774  30.68105    H   0 0  0.00000
HETATM    30 H                   5.37561   3.02602  30.13054    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    11                                            
CONECT     6     3     4     7    12                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    12    15    16                                            
CONECT    10     8    11    15    16                                            
CONECT    11     5    10    13    14                                            
CONECT    12     6     9    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    23                                                  
CONECT    22    19    20    24                                                  
CONECT    23    17    18    21                                                  
CONECT    24    17    18    22                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29    30                                            
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    27    28                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -2577.087961                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step14                                                                
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   26  28  1.2120  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.38367  -0.41707  28.23344    O   0 0  0.00000
HETATM     2 O                   6.63885  -0.44161  28.15813    O   0 0  0.00000
HETATM     3 Zn                  3.37101   1.71420  28.24182    Zn  0 0  0.00000
HETATM     4 Zn                  6.63892   1.56054  28.17922    Zn  0 0  0.00000
HETATM     5 O                   5.01184   2.12381  27.16417    O   0 0  0.00000
HETATM     6 O                   1.72930   2.12873  27.20718    O   0 0  0.00000
HETATM     7 Zn                  1.67105   4.09688  27.13524    Zn  0 0  0.00000
HETATM     8 Zn                  5.08325   4.08587  27.09229    Zn  0 0  0.00000
HETATM     9 O                   1.74454  -0.49857  25.28783    O   0 0  0.00000
HETATM    10 O                   5.01557  -0.49963  25.26895    O   0 0  0.00000
HETATM    11 Zn                  5.01088   1.48581  25.26919    Zn  0 0  0.00000
HETATM    12 Zn                  1.74572   1.49337  25.30106    Zn  0 0  0.00000
HETATM    13 O                   3.37860   2.14513  24.34027    O   0 0  0.00000
HETATM    14 O                   0.10360   2.14513  24.34027    O   0 0  0.00000
HETATM    15 Zn                  3.37860   4.16282  24.34027    Zn  0 0  0.00000
HETATM    16 Zn                  0.10360   4.16282  24.34027    Zn  0 0  0.00000
HETATM    17 O                   3.37860   4.78263  22.44945    O   0 0  0.00000
HETATM    18 O                   6.65360   4.78263  22.44945    O   0 0  0.00000
HETATM    19 Zn                  3.37860   1.52532  22.44945    Zn  0 0  0.00000
HETATM    20 Zn                  0.10360   1.52532  22.44945    Zn  0 0  0.00000
HETATM    21 O                   1.74110   2.14513  21.50404    O   0 0  0.00000
HETATM    22 O                   5.01610   2.14513  21.50404    O   0 0  0.00000
HETATM    23 Zn                  1.74110   4.16282  21.50404    Zn  0 0  0.00000
HETATM    24 Zn                  5.01610   4.16282  21.50404    Zn  0 0  0.00000
HETATM    25 H                   3.45735   4.36199  29.15276    H   0 0  0.00000
HETATM    26 H                   6.53776   4.01523  29.35155    H   0 0  0.00000
HETATM    27 O                   3.73787   2.98253  29.91792    O   0 0  0.00000
HETATM    28 O                   6.38452   2.98695  29.92573    O   0 0  0.00000
HETATM    29 H                   3.13766   2.99088  30.63621    H   0 0  0.00000
HETATM    30 H                   5.38982   3.03415  30.13977    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    11                                            
CONECT     6     3     4     7    12                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    12    15    16                                            
CONECT    10     8    11    15    16                                            
CONECT    11     5    10    13    14                                            
CONECT    12     6     9    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    23                                                  
CONECT    22    19    20    24                                                  
CONECT    23    17    18    21                                                  
CONECT    24    17    18    22                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29    30                                            
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    27    28                                                        
UNIT ENERGY   kcal                                                              
ENERGY       -2576.085184                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step15                                                                
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   26  28  1.2650  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.38048  -0.41477  28.22444    O   0 0  0.00000
HETATM     2 O                   6.64413  -0.43564  28.17302    O   0 0  0.00000
HETATM     3 Zn                  3.37825   1.71081  28.24696    Zn  0 0  0.00000
HETATM     4 Zn                  6.63996   1.58213  28.20689    Zn  0 0  0.00000
HETATM     5 O                   5.02234   2.11961  27.16765    O   0 0  0.00000
HETATM     6 O                   1.72959   2.13074  27.20808    O   0 0  0.00000
HETATM     7 Zn                  1.67573   4.09702  27.12408    Zn  0 0  0.00000
HETATM     8 Zn                  5.07353   4.08723  27.08806    Zn  0 0  0.00000
HETATM     9 O                   1.74541  -0.50116  25.28074    O   0 0  0.00000
HETATM    10 O                   5.01753  -0.50949  25.26773    O   0 0  0.00000
HETATM    11 Zn                  5.01426   1.47766  25.27615    Zn  0 0  0.00000
HETATM    12 Zn                  1.74543   1.49184  25.30108    Zn  0 0  0.00000
HETATM    13 O                   3.37901   2.14364  24.33737    O   0 0  0.00000
HETATM    14 O                   0.10401   2.14364  24.33737    O   0 0  0.00000
HETATM    15 Zn                  3.37901   4.16133  24.33737    Zn  0 0  0.00000
HETATM    16 Zn                  0.10401   4.16133  24.33737    Zn  0 0  0.00000
HETATM    17 O                   3.37901   4.78114  22.44655    O   0 0  0.00000
HETATM    18 O                   6.65401   4.78114  22.44655    O   0 0  0.00000
HETATM    19 Zn                  3.37901   1.52383  22.44655    Zn  0 0  0.00000
HETATM    20 Zn                  0.10401   1.52383  22.44655    Zn  0 0  0.00000
HETATM    21 O                   1.74151   2.14364  21.50114    O   0 0  0.00000
HETATM    22 O                   5.01651   2.14364  21.50114    O   0 0  0.00000
HETATM    23 Zn                  1.74151   4.16133  21.50114    Zn  0 0  0.00000
HETATM    24 Zn                  5.01651   4.16133  21.50114    Zn  0 0  0.00000
HETATM    25 H                   3.44773   4.36612  29.15259    H   0 0  0.00000
HETATM    26 H                   6.53318   4.05415  29.32122    H   0 0  0.00000
HETATM    27 O                   3.70773   2.99292  29.90883    O   0 0  0.00000
HETATM    28 O                   6.36617   2.98335  29.92647    O   0 0  0.00000
HETATM    29 H                   3.07614   3.00399  30.60203    H   0 0  0.00000
HETATM    30 H                   5.38360   3.04554  30.13253    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    11                                            
CONECT     6     3     4     7    12                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    12    15    16                                            
CONECT    10     8    11    15    16                                            
CONECT    11     5    10    13    14                                            
CONECT    12     6     9    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    23                                                  
CONECT    22    19    20    24                                                  
CONECT    23    17    18    21                                                  
CONECT    24    17    18    22                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29                                                  
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    28                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -2574.819251                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step16                                                                
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   26  28  1.3190  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.38252  -0.42032  28.22607    O   0 0  0.00000
HETATM     2 O                   6.63733  -0.44589  28.17649    O   0 0  0.00000
HETATM     3 Zn                  3.38965   1.69611  28.24849    Zn  0 0  0.00000
HETATM     4 Zn                  6.64726   1.60007  28.22897    Zn  0 0  0.00000
HETATM     5 O                   5.02453   2.12071  27.17130    O   0 0  0.00000
HETATM     6 O                   1.73950   2.12450  27.22152    O   0 0  0.00000
HETATM     7 Zn                  1.69730   4.08620  27.10639    Zn  0 0  0.00000
HETATM     8 Zn                  5.05854   4.08512  27.07366    Zn  0 0  0.00000
HETATM     9 O                   1.73927  -0.49381  25.27880    O   0 0  0.00000
HETATM    10 O                   5.01366  -0.49799  25.25733    O   0 0  0.00000
HETATM    11 Zn                  5.01286   1.48957  25.27903    Zn  0 0  0.00000
HETATM    12 Zn                  1.74235   1.49574  25.30939    Zn  0 0  0.00000
HETATM    13 O                   3.37783   2.14321  24.33671    O   0 0  0.00000
HETATM    14 O                   0.10283   2.14321  24.33671    O   0 0  0.00000
HETATM    15 Zn                  3.37783   4.16090  24.33671    Zn  0 0  0.00000
HETATM    16 Zn                  0.10283   4.16090  24.33671    Zn  0 0  0.00000
HETATM    17 O                   3.37783   4.78071  22.44589    O   0 0  0.00000
HETATM    18 O                   6.65283   4.78071  22.44589    O   0 0  0.00000
HETATM    19 Zn                  3.37783   1.52340  22.44589    Zn  0 0  0.00000
HETATM    20 Zn                  0.10283   1.52340  22.44589    Zn  0 0  0.00000
HETATM    21 O                   1.74033   2.14321  21.50048    O   0 0  0.00000
HETATM    22 O                   5.01533   2.14321  21.50048    O   0 0  0.00000
HETATM    23 Zn                  1.74033   4.16090  21.50048    Zn  0 0  0.00000
HETATM    24 Zn                  5.01533   4.16090  21.50048    Zn  0 0  0.00000
HETATM    25 H                   3.44836   4.35067  29.15745    H   0 0  0.00000
HETATM    26 H                   6.54289   4.09318  29.26192    H   0 0  0.00000
HETATM    27 O                   3.67019   2.98213  29.91734    O   0 0  0.00000
HETATM    28 O                   6.36134   2.98195  29.92399    O   0 0  0.00000
HETATM    29 H                   2.98914   3.01444  30.56187    H   0 0  0.00000
HETATM    30 H                   5.39680   3.05425  30.12147    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    11                                            
CONECT     6     3     4     7    12                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    12    15    16                                            
CONECT    10     8    11    15    16                                            
CONECT    11     5    10    13    14                                            
CONECT    12     6     9    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    23                                                  
CONECT    22    19    20    24                                                  
CONECT    23    17    18    21                                                  
CONECT    24    17    18    22                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29                                                  
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    28                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -2573.648308                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step17                                                                
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   26  28  1.3720  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.49686  -0.43245  28.22573    O   0 0  0.00000
HETATM     2 O                   0.19672  -0.44227  28.20126    O   0 0  0.00000
HETATM     3 Zn                  3.48780   1.69428  28.26560    Zn  0 0  0.00000
HETATM     4 Zn                  6.75239   1.63081  28.26290    Zn  0 0  0.00000
HETATM     5 O                   5.12390   2.12119  27.16832    O   0 0  0.00000
HETATM     6 O                   1.83942   2.11619  27.21982    O   0 0  0.00000
HETATM     7 Zn                  1.82039   4.08647  27.10062    Zn  0 0  0.00000
HETATM     8 Zn                  5.14832   4.08634  27.06812    Zn  0 0  0.00000
HETATM     9 O                   1.84798  -0.49795  25.27480    O   0 0  0.00000
HETATM    10 O                   5.12037  -0.50083  25.25458    O   0 0  0.00000
HETATM    11 Zn                  5.11586   1.48526  25.26691    Zn  0 0  0.00000
HETATM    12 Zn                  1.84795   1.49446  25.30401    Zn  0 0  0.00000
HETATM    13 O                   3.48102   2.14050  24.33319    O   0 0  0.00000
HETATM    14 O                   0.20602   2.14050  24.33319    O   0 0  0.00000
HETATM    15 Zn                  3.48102   4.15819  24.33319    Zn  0 0  0.00000
HETATM    16 Zn                  0.20602   4.15819  24.33319    Zn  0 0  0.00000
HETATM    17 O                   3.48102   4.77800  22.44237    O   0 0  0.00000
HETATM    18 O                   6.75602   4.77800  22.44237    O   0 0  0.00000
HETATM    19 Zn                  3.48102   1.52069  22.44237    Zn  0 0  0.00000
HETATM    20 Zn                  0.20602   1.52069  22.44237    Zn  0 0  0.00000
HETATM    21 O                   1.84352   2.14050  21.49696    O   0 0  0.00000
HETATM    22 O                   5.11852   2.14050  21.49696    O   0 0  0.00000
HETATM    23 Zn                  1.84352   4.15819  21.49696    Zn  0 0  0.00000
HETATM    24 Zn                  5.11852   4.15819  21.49696    Zn  0 0  0.00000
HETATM    25 H                   3.55811   4.32983  29.15704    H   0 0  0.00000
HETATM    26 H                   6.65129   4.16037  29.21716    H   0 0  0.00000
HETATM    27 O                   3.75255   2.97634  29.93611    O   0 0  0.00000
HETATM    28 O                   6.46414   2.98736  29.91386    O   0 0  0.00000
HETATM    29 H                   3.02835   3.02907  30.53004    H   0 0  0.00000
HETATM    30 H                   5.50898   3.06677  30.11011    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    11                                            
CONECT     6     3     4     7    12                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    12    15    16                                            
CONECT    10     8    11    15    16                                            
CONECT    11     5    10    13    14                                            
CONECT    12     6     9    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    23                                                  
CONECT    22    19    20    24                                                  
CONECT    23    17    18    21                                                  
CONECT    24    17    18    22                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29                                                  
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    28                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -2573.506913                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step18                                                                
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   26  28  1.4250  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.49364  -0.42308  28.22785    O   0 0  0.00000
HETATM     2 O                   0.19588  -0.44272  28.21463    O   0 0  0.00000
HETATM     3 Zn                  3.49434   1.69769  28.26243    Zn  0 0  0.00000
HETATM     4 Zn                  6.74709   1.65027  28.27450    Zn  0 0  0.00000
HETATM     5 O                   5.12669   2.11877  27.17582    O   0 0  0.00000
HETATM     6 O                   1.83987   2.12297  27.21773    O   0 0  0.00000
HETATM     7 Zn                  1.82539   4.08577  27.09976    Zn  0 0  0.00000
HETATM     8 Zn                  5.14497   4.07765  27.05641    Zn  0 0  0.00000
HETATM     9 O                   1.84292  -0.50542  25.27607    O   0 0  0.00000
HETATM    10 O                   5.11924  -0.50186  25.25279    O   0 0  0.00000
HETATM    11 Zn                  5.12060   1.47955  25.27924    Zn  0 0  0.00000
HETATM    12 Zn                  1.84601   1.48561  25.30141    Zn  0 0  0.00000
HETATM    13 O                   3.48070   2.14026  24.33199    O   0 0  0.00000
HETATM    14 O                   0.20570   2.14026  24.33199    O   0 0  0.00000
HETATM    15 Zn                  3.48070   4.15795  24.33199    Zn  0 0  0.00000
HETATM    16 Zn                  0.20570   4.15795  24.33199    Zn  0 0  0.00000
HETATM    17 O                   3.48070   4.77776  22.44117    O   0 0  0.00000
HETATM    18 O                   6.75570   4.77776  22.44117    O   0 0  0.00000
HETATM    19 Zn                  3.48070   1.52045  22.44117    Zn  0 0  0.00000
HETATM    20 Zn                  0.20570   1.52045  22.44117    Zn  0 0  0.00000
HETATM    21 O                   1.84320   2.14026  21.49576    O   0 0  0.00000
HETATM    22 O                   5.11820   2.14026  21.49576    O   0 0  0.00000
HETATM    23 Zn                  1.84320   4.15795  21.49576    Zn  0 0  0.00000
HETATM    24 Zn                  5.11820   4.15795  21.49576    Zn  0 0  0.00000
HETATM    25 H                   3.56098   4.33615  29.15648    H   0 0  0.00000
HETATM    26 H                   6.66713   4.21448  29.20267    H   0 0  0.00000
HETATM    27 O                   3.74371   2.98096  29.93689    O   0 0  0.00000
HETATM    28 O                   6.46454   2.98543  29.90780    O   0 0  0.00000
HETATM    29 H                   3.02330   3.03193  30.53188    H   0 0  0.00000
HETATM    30 H                   5.51981   3.07521  30.11019    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    11                                            
CONECT     6     3     4     7    12                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    12    15    16                                            
CONECT    10     8    11    15    16                                            
CONECT    11     5    10    13    14                                            
CONECT    12     6     9    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    23                                                  
CONECT    22    19    20    24                                                  
CONECT    23    17    18    21                                                  
CONECT    24    17    18    22                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29                                                  
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    28                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -2573.881348                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step19                                                                
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   26  28  1.4790  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.49441  -0.43640  28.22964    O   0 0  0.00000
HETATM     2 O                   0.20082  -0.43821  28.22794    O   0 0  0.00000
HETATM     3 Zn                  3.49567   1.68354  28.26656    Zn  0 0  0.00000
HETATM     4 Zn                  6.76816   1.67467  28.28258    Zn  0 0  0.00000
HETATM     5 O                   5.13149   2.11299  27.18087    O   0 0  0.00000
HETATM     6 O                   1.85341   2.11981  27.21672    O   0 0  0.00000
HETATM     7 Zn                  1.84503   4.07551  27.08665    Zn  0 0  0.00000
HETATM     8 Zn                  5.13738   4.07646  27.06338    Zn  0 0  0.00000
HETATM     9 O                   1.84513  -0.50098  25.26934    O   0 0  0.00000
HETATM    10 O                   5.11646  -0.50691  25.25947    O   0 0  0.00000
HETATM    11 Zn                  5.11646   1.47871  25.28222    Zn  0 0  0.00000
HETATM    12 Zn                  1.84049   1.49145  25.29465    Zn  0 0  0.00000
HETATM    13 O                   3.48017   2.14075  24.33100    O   0 0  0.00000
HETATM    14 O                   0.20517   2.14075  24.33100    O   0 0  0.00000
HETATM    15 Zn                  3.48017   4.15844  24.33100    Zn  0 0  0.00000
HETATM    16 Zn                  0.20517   4.15844  24.33100    Zn  0 0  0.00000
HETATM    17 O                   3.48017   4.77825  22.44018    O   0 0  0.00000
HETATM    18 O                   6.75517   4.77825  22.44018    O   0 0  0.00000
HETATM    19 Zn                  3.48017   1.52094  22.44018    Zn  0 0  0.00000
HETATM    20 Zn                  0.20517   1.52094  22.44018    Zn  0 0  0.00000
HETATM    21 O                   1.84267   2.14075  21.49477    O   0 0  0.00000
HETATM    22 O                   5.11767   2.14075  21.49477    O   0 0  0.00000
HETATM    23 Zn                  1.84267   4.15844  21.49477    Zn  0 0  0.00000
HETATM    24 Zn                  5.11767   4.15844  21.49477    Zn  0 0  0.00000
HETATM    25 H                   3.54245   4.31356  29.16777    H   0 0  0.00000
HETATM    26 H                   6.68204   4.26295  29.19443    H   0 0  0.00000
HETATM    27 O                   3.66974   2.97057  29.94780    O   0 0  0.00000
HETATM    28 O                   6.43931   2.98192  29.90344    O   0 0  0.00000
HETATM    29 H                   2.89771   3.03741  30.47736    H   0 0  0.00000
HETATM    30 H                   5.49888   3.07400  30.08080    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    11                                            
CONECT     6     3     4     7    12                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    12    15    16                                            
CONECT    10     8    11    15    16                                            
CONECT    11     5    10    13    14                                            
CONECT    12     6     9    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    23                                                  
CONECT    22    19    20    24                                                  
CONECT    23    17    18    21                                                  
CONECT    24    17    18    22                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29                                                  
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    28                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -2574.161454                                                       
END                                                                             
                                                                                
XTLGRF 200                                                                      
DESCRP 2x1step20                                                                
REMARK .bgf-file generated by xtob-script                                       
FIXATOMS    13    24                                                            
CRYSTX     6.55000    5.27500   50.00000   90.00000   90.00000   90.00000       
#              At1 At2   R12    Force1  Force2  dR12/dIter(MD) Start (MD) End (M
BOND RESTRAINT   26  28  1.5320  500.00  1.0000  0.0000000       0       0      
FORMAT ATOM   (a6,1x,i5,1x,a5,1x,a3,1x,a1,1x,a5,3f10.5,1x,a5,i3,i2,1x,f8.5)     
HETATM     1 O                   3.60382  -0.43221  28.23408    O   0 0  0.00000
HETATM     2 O                   0.32497  -0.42607  28.23015    O   0 0  0.00000
HETATM     3 Zn                  3.60887   1.68485  28.26295    Zn  0 0  0.00000
HETATM     4 Zn                  6.87598   1.68672  28.27276    Zn  0 0  0.00000
HETATM     5 O                   5.23928   2.12384  27.18950    O   0 0  0.00000
HETATM     6 O                   1.96282   2.12601  27.19377    O   0 0  0.00000
HETATM     7 Zn                  1.96458   4.08015  27.08022    Zn  0 0  0.00000
HETATM     8 Zn                  5.24443   4.08313  27.07889    Zn  0 0  0.00000
HETATM     9 O                   1.95301  -0.50781  25.26596    O   0 0  0.00000
HETATM    10 O                   5.22571  -0.50156  25.26084    O   0 0  0.00000
HETATM    11 Zn                  5.23207   1.48845  25.28230    Zn  0 0  0.00000
HETATM    12 Zn                  1.95171   1.48067  25.29413    Zn  0 0  0.00000
HETATM    13 O                   3.59076   2.13675  24.33218    O   0 0  0.00000
HETATM    14 O                   0.31576   2.13675  24.33218    O   0 0  0.00000
HETATM    15 Zn                  3.59076   4.15444  24.33218    Zn  0 0  0.00000
HETATM    16 Zn                  0.31576   4.15444  24.33218    Zn  0 0  0.00000
HETATM    17 O                   3.59076   4.77425  22.44136    O   0 0  0.00000
HETATM    18 O                   6.86576   4.77425  22.44136    O   0 0  0.00000
HETATM    19 Zn                  3.59076   1.51694  22.44136    Zn  0 0  0.00000
HETATM    20 Zn                  0.31576   1.51694  22.44136    Zn  0 0  0.00000
HETATM    21 O                   1.95326   2.13675  21.49595    O   0 0  0.00000
HETATM    22 O                   5.22826   2.13675  21.49595    O   0 0  0.00000
HETATM    23 Zn                  1.95326   4.15444  21.49595    Zn  0 0  0.00000
HETATM    24 Zn                  5.22826   4.15444  21.49595    Zn  0 0  0.00000
HETATM    25 H                   3.58625   4.30555  29.18479    H   0 0  0.00000
HETATM    26 H                   0.31868   4.31153  29.18244    H   0 0  0.00000
HETATM    27 O                   3.46661   2.96817  29.92341    O   0 0  0.00000
HETATM    28 O                   0.23553   2.97526  29.92674    O   0 0  0.00000
HETATM    29 H                   2.57577   3.05221  30.21887    H   0 0  0.00000
HETATM    30 H                   5.90538   3.05594  30.24743    H   0 0  0.00000
FORMAT CONECT (a6,12i6)                                                         
CONECT     1     3     7     8    25                                            
CONECT     2     4     7     8    26                                            
CONECT     3     1     5     6    27                                            
CONECT     4     2     5     6    28                                            
CONECT     5     3     4     8    11                                            
CONECT     6     3     4     7    12                                            
CONECT     7     1     2     6     9                                            
CONECT     8     1     2     5    10                                            
CONECT     9     7    12    15    16                                            
CONECT    10     8    11    15    16                                            
CONECT    11     5    10    13    14                                            
CONECT    12     6     9    13    14                                            
CONECT    13    11    12    15    19                                            
CONECT    14    11    12    16    20                                            
CONECT    15     9    10    13    17                                            
CONECT    16     9    10    14    18                                            
CONECT    17    15    19    23    24                                            
CONECT    18    16    20    23    24                                            
CONECT    19    13    17    21    22                                            
CONECT    20    14    18    21    22                                            
CONECT    21    19    20    23                                                  
CONECT    22    19    20    24                                                  
CONECT    23    17    18    21                                                  
CONECT    24    17    18    22                                                  
CONECT    25     1    27                                                        
CONECT    26     2    28                                                        
CONECT    27     3    25    29                                                  
CONECT    28     4    26    30                                                  
CONECT    29    27                                                              
CONECT    30    28                                                              
UNIT ENERGY   kcal                                                              
ENERGY       -2573.273311                                                       
END                                                                             
                                                                                
