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- Running tests/prop_ch3f/prop_ch3f
- cleaning scratch
- /bin/rm: No match.
- copying input and verified output files
- running nwchem (/opt/nwchem/6.5-testing/bin/nwchem)
- 108.006u 4.156s 0:11.76 953.6% (0t+0ds+0avg+223394max)k 0i+0o 115pf 0swaps
- verifying output ... --- prop_ch3f.ok.out.nwparse 2014-09-17 21:34:10.581962739 -0700
- +++ prop_ch3f.out.nwparse 2014-09-17 21:34:10.548964649 -0700
- @@ -74,20 +74,20 @@
- YYX 0.945 0.000 0.945
- YYZ -0.071 0.000 -0.071
- ZZX 0.000 0.000 0.000
- ZZY 0.000 0.000 0.000
- XYZ 0.000 0.000 0.000
- -isotropic = 138.184
- -anisotropy = 87.994
- -isotropic = 489.590
- -anisotropy = 37.364
- -isotropic = 29.154
- -anisotropy = 7.162
- -isotropic = 29.154
- -anisotropy = 7.162
- -isotropic = 29.154
- -anisotropy = 7.162
- +isotropic = -206.365
- +anisotropy = -3149.566
- +isotropic = 9949.661
- +anisotropy = 11487.353
- +isotropic = 2.986
- +anisotropy = 204.548
- +isotropic = 2.299
- +anisotropy = -298.855
- +isotropic = 70.508
- +anisotropy = 250.862
- Total DFT energy = -139.75155
- DMX 0.000
- DMXEFC 0.000
- DMY 0.000
- DMYEFC 0.000
- @@ -161,20 +161,20 @@
- YYX 0.944 0.000 0.944
- YYZ 0.110 0.000 0.110
- ZZX 0.000 0.000 0.000
- ZZY 0.000 0.000 0.000
- XYZ 0.000 0.000 0.000
- -isotropic = 120.249
- -anisotropy = 101.447
- -isotropic = 457.724
- -anisotropy = 37.128
- -isotropic = 28.642
- -anisotropy = 6.936
- -isotropic = 28.642
- -anisotropy = 6.936
- -isotropic = 28.642
- -anisotropy = 6.936
- +isotropic = 2873.221
- +anisotropy = 10878.940
- +isotropic = 21397.159
- +anisotropy = 33842.922
- +isotropic = 241.201
- +anisotropy = 562.440
- +isotropic = 170.887
- +anisotropy = 640.230
- +isotropic = 133.273
- +anisotropy = 264.105
- Total DFT energy = -139.74737
- DMX 0.000
- DMXEFC 0.000
- DMY 0.000
- DMYEFC 0.000
- @@ -248,15 +248,15 @@
- YYX 0.985 0.000 0.985
- YYZ 0.207 0.000 0.207
- ZZX 0.000 0.000 0.000
- ZZY 0.000 0.000 0.000
- XYZ 0.000 0.000 0.000
- -isotropic = 119.333
- -anisotropy = 102.814
- -isotropic = 450.683
- -anisotropy = 41.507
- -isotropic = 28.453
- -anisotropy = 6.985
- -isotropic = 28.453
- -anisotropy = 6.985
- -isotropic = 28.453
- -anisotropy = 6.985
- +isotropic = -22426.308
- +anisotropy = -388783.481
- +isotropic = 224348.107
- +anisotropy = 1271102.153
- +isotropic = 80620.618
- +anisotropy = 259810.977
- +isotropic = -9861.008
- +anisotropy = -31767.949
- +isotropic = -66613.513
- +anisotropy = -209975.527
- failed
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