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  1.  Running tests/prop_ch3f/prop_ch3f
  2.  
  3.      cleaning scratch
  4. /bin/rm: No match.
  5.      copying input and verified output files
  6.      running nwchem (/opt/nwchem/6.5-testing/bin/nwchem)
  7.  
  8. 108.006u 4.156s 0:11.76 953.6% (0t+0ds+0avg+223394max)k 0i+0o 115pf 0swaps
  9.      verifying output ... --- prop_ch3f.ok.out.nwparse  2014-09-17 21:34:10.581962739 -0700
  10. +++ prop_ch3f.out.nwparse       2014-09-17 21:34:10.548964649 -0700
  11. @@ -74,20 +74,20 @@
  12.  YYX 0.945 0.000 0.945
  13.  YYZ -0.071 0.000 -0.071
  14.  ZZX 0.000 0.000 0.000
  15.  ZZY 0.000 0.000 0.000
  16.  XYZ 0.000 0.000 0.000
  17. -isotropic = 138.184
  18. -anisotropy = 87.994
  19. -isotropic = 489.590
  20. -anisotropy = 37.364
  21. -isotropic = 29.154
  22. -anisotropy = 7.162
  23. -isotropic = 29.154
  24. -anisotropy = 7.162
  25. -isotropic = 29.154
  26. -anisotropy = 7.162
  27. +isotropic = -206.365
  28. +anisotropy = -3149.566
  29. +isotropic = 9949.661
  30. +anisotropy = 11487.353
  31. +isotropic = 2.986
  32. +anisotropy = 204.548
  33. +isotropic = 2.299
  34. +anisotropy = -298.855
  35. +isotropic = 70.508
  36. +anisotropy = 250.862
  37.  Total DFT energy = -139.75155
  38.  DMX 0.000
  39.  DMXEFC 0.000
  40.  DMY 0.000
  41.  DMYEFC 0.000
  42. @@ -161,20 +161,20 @@
  43.  YYX 0.944 0.000 0.944
  44.  YYZ 0.110 0.000 0.110
  45.  ZZX 0.000 0.000 0.000
  46.  ZZY 0.000 0.000 0.000
  47.  XYZ 0.000 0.000 0.000
  48. -isotropic = 120.249
  49. -anisotropy = 101.447
  50. -isotropic = 457.724
  51. -anisotropy = 37.128
  52. -isotropic = 28.642
  53. -anisotropy = 6.936
  54. -isotropic = 28.642
  55. -anisotropy = 6.936
  56. -isotropic = 28.642
  57. -anisotropy = 6.936
  58. +isotropic = 2873.221
  59. +anisotropy = 10878.940
  60. +isotropic = 21397.159
  61. +anisotropy = 33842.922
  62. +isotropic = 241.201
  63. +anisotropy = 562.440
  64. +isotropic = 170.887
  65. +anisotropy = 640.230
  66. +isotropic = 133.273
  67. +anisotropy = 264.105
  68.  Total DFT energy = -139.74737
  69.  DMX 0.000
  70.  DMXEFC 0.000
  71.  DMY 0.000
  72.  DMYEFC 0.000
  73. @@ -248,15 +248,15 @@
  74.  YYX 0.985 0.000 0.985
  75.  YYZ 0.207 0.000 0.207
  76.  ZZX 0.000 0.000 0.000
  77.  ZZY 0.000 0.000 0.000
  78.  XYZ 0.000 0.000 0.000
  79. -isotropic = 119.333
  80. -anisotropy = 102.814
  81. -isotropic = 450.683
  82. -anisotropy = 41.507
  83. -isotropic = 28.453
  84. -anisotropy = 6.985
  85. -isotropic = 28.453
  86. -anisotropy = 6.985
  87. -isotropic = 28.453
  88. -anisotropy = 6.985
  89. +isotropic = -22426.308
  90. +anisotropy = -388783.481
  91. +isotropic = 224348.107
  92. +anisotropy = 1271102.153
  93. +isotropic = 80620.618
  94. +anisotropy = 259810.977
  95. +isotropic = -9861.008
  96. +anisotropy = -31767.949
  97. +isotropic = -66613.513
  98. +anisotropy = -209975.527
  99. failed
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