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Sep 19th, 2014
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  1. Running tests/dft_s12gh/dft_s12gh
  2.  
  3. cleaning scratch
  4. copying input and verified output files
  5. running nwchem (/home1/02957/qscjhan/local/nwchem/6.5/bin/nwchem)
  6.  
  7. 2.303u 0.323s 0:34.72 7.5% (0t+0ds+0avg+4644max)k 0i+736o 0pf 0swaps
  8. verifying output ... --- dft_s12gh.ok.out.nwparse 2014-09-19 12:43:32.000000000 -0500
  9. +++ dft_s12gh.out.nwparse 2014-09-19 12:43:32.000000000 -0500
  10. @@ -9,15 +9,15 @@
  11. N 0.0000 0.0000 0.0069
  12. H -0.0034 -0.0034 -0.0023
  13. H 0.0046 -0.0012 -0.0023
  14. H -0.0012 0.0046 -0.0023
  15. Total DFT energy = -56.57800
  16. -Frequency -278 -278 -265 -11 -10 10
  17. -Frequency 976 1626 1626 3516 3656 3656
  18. -Zero-Point correction to Energy = 21.503
  19. -P.Frequency 0 0 0 0 0 0
  20. -P.Frequency 976 1624 1624 3516 3655 3655
  21. +Frequency -55045 -52691 -10794 -272 -11 -10
  22. +Frequency 10 919 1119 1763 2901 3521
  23. +Zero-Point correction to Energy = 10.426
  24. +P.Frequency -56037 -44220 -9002 0 0 0
  25. +P.Frequency 0 0 0 1133 2699 3466
  26. Effective nuclear repulsion energy (a.u.) 38.5636
  27. Total DFT energy = -133.04040
  28. Atoms Coordinates:
  29. O 0.1413 -2.9761 0.0001
  30. H 0.0118 -1.1276 0.0014
  31. @@ -45,15 +45,15 @@
  32. N 0.0000 0.0000 -0.0006
  33. H 0.0000 0.0000 0.0002
  34. H 0.0000 0.0000 0.0002
  35. H 0.0000 0.0000 0.0002
  36. Total DFT energy = -56.57452
  37. -Frequency -24 -22 -21 7 37 37
  38. -Frequency 1053 1679 1679 3529 3661 3661
  39. -Zero-Point correction to Energy = 21.808
  40. -P.Frequency 0 0 0 0 0 0
  41. -P.Frequency 1053 1679 1679 3529 3661 3661
  42. +Frequency -56345 -53909 -12083 -22 -21 7
  43. +Frequency 70 975 1184 1792 2906 3529
  44. +Zero-Point correction to Energy = 10.558
  45. +P.Frequency -57366 -45278 -10125 0 0 0
  46. +P.Frequency 0 0 0 1201 2712 3476
  47. Effective nuclear repulsion energy (a.u.) 38.5636
  48. Total DFT energy = -133.02944
  49. Atoms Coordinates:
  50. O 0.1413 -2.9761 0.0001
  51. H 0.0118 -1.1276 0.0014
  52. failed
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