[molpro-user] Not a bug exactly but

Simmie, John john.simmie at nuigalway.ie
Mon May 28 08:01:29 BST 2012

Computing numerical hessian using default procedure for command
 Running default procedure: HF-SCF000  CCSD(T)-F12B
  Numerically approximating hessian using central energy differences
Task list generated. Total number of displacements:    545

   54 tasks completed, CPU=144304.40 sec, Elapsed=151002.43 sec
  108 tasks completed, CPU=288350.65 sec, Elapsed=301799.27 sec
  162 tasks completed, CPU=432331.93 sec, Elapsed=452479.21 sec
  216 tasks completed, CPU=576560.57 sec, Elapsed=603279.81 sec
  270 tasks completed, CPU=720460.32 sec, Elapsed=753854.21 sec
  324 tasks completed, CPU=864532.66 sec, Elapsed=904511.82 sec
  378 tasks completed, CPU=********* sec, Elapsed=********* sec
  432 tasks completed, CPU=********* sec, Elapsed=********* sec

Time formatting in days:hours:minutes:seconds would allow an 
estimate of how much longer this calculation will run and enable me to
persuade the powers that be to give me just a little more computer time?

Emeritus Professor John Simmie::Combustion Chemistry Centre::NUI Galway,

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