my rank: 0, my pid: 32375
Type: BATCH





Loaded Chemistry.Chemistry_MoleculeFactory NOW  GLOBAL .

Loaded MPQC.Chemistry_QC_ModelFactory NOW  GLOBAL .

Loaded MPQC.SimpleDriver NOW  GLOBAL .


molfactory of type Chemistry.Chemistry_MoleculeFactory 
successfully instantiated

mpqcfactory of type MPQC.Chemistry_QC_ModelFactory 
successfully instantiated

driver of type MPQC.SimpleDriver 
successfully instantiated


driver))))ModelFactory---->ModelFactory((((mpqcfactory
connection made successfully

mpqcfactory))))MoleculeFactory---->MoleculeFactory((((molfactory
connection made successfully


------------------------------------
Instance name: mpqcfactory
Port name: configure
------------------------------------
New parameters:
STO-3G
------------------------------------
updated parameter mpqcfactory configure basis

------------------------------------
Instance name: mpqcfactory
Port name: configure
------------------------------------
New parameters:
HF
------------------------------------
updated parameter mpqcfactory configure theory

------------------------------------
Instance name: mpqcfactory
Port name: configure
------------------------------------
New parameters:
/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
------------------------------------
updated parameter mpqcfactory configure molecule_filename

------------------------------------
Instance name: driver
Port name: configure
------------------------------------
New parameters:
false
------------------------------------
updated parameter driver configure do_gradient


  Using ProcMessageGrp for message passing (number of nodes = 1).

SIMPLE CHEMISTRY COMPONENT DRIVER
----------------------------------
SIMPLE DRIVER: getting model factory
SIMPLE DRIVER: getting model
  MoleculeFactory: reading /home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
  units are bohr
  model input:
  molecule<Molecule>: (
    symmetry = auto
    unit = bohr
    {n atoms geometry } = {
	0	8	[  0  0  0.123932  ]
	1	1	[  0  1.43052  -0.983447  ]
	2	1	[  0  -1.43052  -0.983447  ]
    }
  )
  model<CLHF>:(
    molecule=$:molecule
    basis<GaussianBasisSet>:(
      name = "STO-3G"
      molecule = $..:molecule
    )
  )

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     1     2
  Maximum orthogonalization residual = 1.93072
  Minimum orthogonalization residual = 0.342284
  docc = [ 3 0 1 1 ]
  nbasis = 7
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "bohr"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.1239321808]
       2     H [   -0.0000000000     1.4305200000    -0.9834468192]
       3     H [   -0.0000000000    -1.4305200000    -0.9834468192]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "bohr"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.1239321808]
       2     H [   -0.0000000000     1.4305200000    -0.9834468192]
       3     H [   -0.0000000000    -1.4305200000    -0.9834468192]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
SIMPLE DRIVER: getting molecule
SIMPLE DRIVER: Evaluating energy

  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    9.1939256843

  integral intermediate storage = 15554 bytes
  integral cache = 31983998 bytes
  Using symmetric orthogonalization.
  n(basis):             4     0     1     2
  Maximum orthogonalization residual = 1.93072
  Minimum orthogonalization residual = 0.342284
                   565 integrals
  iter     1 energy =  -74.6360043626 delta = 7.47911e-01
                   565 integrals
  iter     2 energy =  -74.9431457881 delta = 2.37053e-01
                   565 integrals
  iter     3 energy =  -74.9619473624 delta = 6.65205e-02
                   565 integrals
  iter     4 energy =  -74.9629005499 delta = 1.84783e-02
                   565 integrals
  iter     5 energy =  -74.9629461076 delta = 4.24909e-03
                   565 integrals
  iter     6 energy =  -74.9629464948 delta = 3.69725e-04
                   565 integrals
  iter     7 energy =  -74.9629464958 delta = 1.92828e-05

  HOMO is     1  B1 =  -0.391243
  LUMO is     4  A1 =   0.605578

  total scf energy =  -74.9629464958
##specific go command successful


driver))))ModelFactory-\ \-ModelFactory((((mpqcfactory
connection broken successfully

mpqcfactory))))MoleculeFactory-\ \-MoleculeFactory((((molfactory
connection broken successfully


remove molfactory

remove mpqcfactory

remove driver


molfactory of type Chemistry.Chemistry_MoleculeFactory 
successfully instantiated

mpqcfactory of type MPQC.Chemistry_QC_ModelFactory 
successfully instantiated

driver of type MPQC.SimpleDriver 
successfully instantiated


driver))))ModelFactory---->ModelFactory((((mpqcfactory
connection made successfully

mpqcfactory))))MoleculeFactory---->MoleculeFactory((((molfactory
connection made successfully


------------------------------------
Instance name: mpqcfactory
Port name: configure
------------------------------------
New parameters:
STO-3G
------------------------------------
updated parameter mpqcfactory configure basis

------------------------------------
Instance name: mpqcfactory
Port name: configure
------------------------------------
New parameters:
HF
------------------------------------
updated parameter mpqcfactory configure theory

------------------------------------
Instance name: mpqcfactory
Port name: configure
------------------------------------
New parameters:
/home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
------------------------------------
updated parameter mpqcfactory configure molecule_filename

------------------------------------
Instance name: driver
Port name: configure
------------------------------------
New parameters:
false
------------------------------------
updated parameter driver configure do_gradient




CCACHEM_RESULTS_DIR environment variable not found,
  don't know where to log results

  Using ProcMessageGrp for message passing (number of nodes = 1).

SIMPLE CHEMISTRY COMPONENT DRIVER
----------------------------------
SIMPLE DRIVER: getting model factory
SIMPLE DRIVER: getting model
  MoleculeFactory: reading /home/jpkenny/src/mpqc-clean/mpqc/src/bin/mpqc/validate/ref//ccafe_h2o.xyz
  units are bohr
  model input:
  molecule<Molecule>: (
    symmetry = auto
    unit = bohr
    {n atoms geometry } = {
	0	8	[  0  0  0.123932  ]
	1	1	[  0  1.43052  -0.983447  ]
	2	1	[  0  -1.43052  -0.983447  ]
    }
  )
  model<CLHF>:(
    molecule=$:molecule
    basis<GaussianBasisSet>:(
      name = "STO-3G"
      molecule = $..:molecule
    )
  )

  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/atominfo.kv.
  Molecule: setting point group to c2v
  Reading file /home/jpkenny/src/mpqc-clean/mpqc.install/share/mpqc/2.3.0-alpha/basis/sto-3g.kv.

  CLSCF::init: total charge = 0

  Starting from core Hamiltonian guess

  Using symmetric orthogonalization.
  n(basis):             4     0     1     2
  Maximum orthogonalization residual = 1.93072
  Minimum orthogonalization residual = 0.342284
  docc = [ 3 0 1 1 ]
  nbasis = 7
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "bohr"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.1239321808]
       2     H [   -0.0000000000     1.4305200000    -0.9834468192]
       3     H [   -0.0000000000    -1.4305200000    -0.9834468192]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783

  CLHF: changing atomic coordinates:
  Molecular formula: H2O
  molecule<Molecule>: (
    symmetry = c2v
    unit = "bohr"
    {  n atoms                        geometry                     }={
       1     O [    0.0000000000     0.0000000000     0.1239321808]
       2     H [   -0.0000000000     1.4305200000    -0.9834468192]
       3     H [   -0.0000000000    -1.4305200000    -0.9834468192]
    }
  )
  Atomic Masses:
     15.99491    1.00783    1.00783
SIMPLE DRIVER: getting molecule
SIMPLE DRIVER: Evaluating energy

  SCF::compute: energy accuracy = 1.0000000e-06

  nuclear repulsion energy =    9.1939256843

  integral intermediate storage = 15554 bytes
  integral cache = 31983998 bytes
  Using symmetric orthogonalization.
  n(basis):             4     0     1     2
  Maximum orthogonalization residual = 1.93072
  Minimum orthogonalization residual = 0.342284
                   565 integrals
  iter     1 energy =  -74.6360043626 delta = 7.47911e-01
                   565 integrals
  iter     2 energy =  -74.9431457881 delta = 2.37053e-01
                   565 integrals
  iter     3 energy =  -74.9619473624 delta = 6.65205e-02
                   565 integrals
  iter     4 energy =  -74.9629005499 delta = 1.84783e-02
                   565 integrals
  iter     5 energy =  -74.9629461076 delta = 4.24909e-03
                   565 integrals
  iter     6 energy =  -74.9629464948 delta = 3.69725e-04
                   565 integrals
  iter     7 energy =  -74.9629464958 delta = 1.92828e-05

  HOMO is     1  B1 =  -0.391243
  LUMO is     4  A1 =   0.605578

  total scf energy =  -74.9629464958
##specific go command successful


driver))))ModelFactory-\ \-ModelFactory((((mpqcfactory
connection broken successfully

mpqcfactory))))MoleculeFactory-\ \-MoleculeFactory((((molfactory
connection broken successfully


remove molfactory

remove mpqcfactory

remove driver



bye!
exit


CCACHEM_RESULTS_DIR environment variable not found,
  don't know where to log results

