0     0     2

pyrofosfat opt. X-ray, RESP charges
pyr.dat
PYR INT 0
CHANGE OMIT DU BEG
 0.00
     1 DUMM DU   M     1.0000     0.0000     0.0000     0.0000
     2 DUMM DU   M     1.0000     1.0000     0.0000     0.0000
     3 DUMM DU   M     1.0000     1.0000     1.0000     0.0000
     4 O6   OS   M    -1.8741     0.9531    -0.9874    -0.497422 
     5 P5   P    M    -0.2520     0.9574    -1.1973     1.112804
     6 O8   O2   E     0.0963    -0.1554    -2.1103    -0.796688 
     7 O9   O2   E     0.1168     2.3525    -1.5011    -0.796688 
     8 O4   OS   M     0.2922     0.6319     0.2982    -0.423259 
     9 P3   P    M     0.3716    -0.5298     1.4259     1.090306
    10 O10  O2   E    -0.9783    -0.9887     1.8144    -0.792800 
    11 O11  O2   E     1.3532    -0.0731     2.4327    -0.792800 
    12 O2   OG   M     1.0335    -1.7690     0.5871    -0.476253 


DONE
STOP