Action_Thermostats
Add_AtomRandomPerturbation
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_StructOpt_integration_tests
AutomationFragmentation_failures
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_ChronosMutex
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
GeometryObjects
Gui_displays_atomic_force_velocity
IndependentFragmentGrids_IntegrationTest
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
RotateToPrincipalAxisSystem_UndoRedo
StoppableMakroAction
Subpackage_levmar
Subpackage_vmg
ThirdParty_MPQC_rebuilt_buildsystem
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
Ubuntu_1604_changes
stable
|
Last change
on this file since 86fb69 was 398fcd, checked in by Frederik Heber <heber@…>, 8 years ago |
|
Converted validate subfolder into autotest suite.
- so long only for target check0.
|
-
Property mode
set to
100644
|
|
File size:
905 bytes
|
| Line | |
|---|
| 1 | Hessian VT1
|
|---|
| 2 | 3 atoms
|
|---|
| 3 | 8 -0.121182879105 0.000000000000 0.000000000000
|
|---|
| 4 | 1 0.961630112350 -0.000000000000 1.424853395389
|
|---|
| 5 | 1 0.961630112350 -0.000000000000 -1.424853395389
|
|---|
| 6 | 0.534644628186 -0.000000000000 0.000000000000 -0.000000000000 -0.000000000000
|
|---|
| 7 | 0.787361706327 -0.267322314093 0.000000000000 -0.299176563478 0.247340315450
|
|---|
| 8 | 0.000000000000 -0.000000000000 0.000000000000 -0.000000000000 0.000000000000
|
|---|
| 9 | -0.226545468236 0.000000000000 -0.393680853163 0.262861015857 -0.000000000000
|
|---|
| 10 | 0.426465843233 -0.267322314093 0.000000000000 0.299176563478 0.019981998643
|
|---|
| 11 | 0.000000000000 -0.036315547621 0.247340315450 -0.000000000000 0.000000000000
|
|---|
| 12 | 0.000000000000 -0.000000000000 -0.000000000000 0.000000000000 0.000000000000
|
|---|
| 13 | 0.000000000000 0.226545468236 -0.000000000000 -0.393680853163 0.036315547621
|
|---|
| 14 | 0.000000000000 -0.032784990069 -0.262861015857 -0.000000000000 0.426465843233
|
|---|
| 15 | End Hessian
|
|---|
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