34.3.4 Caffeine XYZ

Input: caffeine_opt_diis.com

Output: caffeine_opt_diis.out

Results:

 ITER.   ENERGY(OLD)    ENERGY(NEW)      DE          GRADMAX  
   1  -667.68596573  -667.72289939    -0.03693366  0.08872281 
   2  -667.72289939  -667.73501326    -0.01211387  0.04342539 
   3  -667.73501326  -667.73561597    -0.00060271  0.01213581 
   4  -667.73561597  -667.73564985    -0.00003388  0.00342477 
   5  -667.73564985  -667.73565369    -0.00000384  0.00098604 
   6  -667.73565369  -667.73565399    -0.00000029  0.00029103