================================================================================
==
==   Density Functional based Tight Binding with a lot of extensions (DFTB+)    
==
==                          Unofficial release (r2776)
==
==                            (ParserVersion = 3)
==
================================================================================


********************************************************************************
** Parsing and initializing
********************************************************************************

Interpreting input file 'dftb_in.hsd'
--------------------------------------------------------------------------------


Processed input in HSD format written to 'dftb_pin.hsd'

Starting initialization...
--------------------------------------------------------------------------------
 Initializing gdftb
=========================================================================
                             READ PAR.IN
=========================================================================
=========================================================================
 natoms=           5
 ntypes=           2
 is Periodic= F
 coordinates=
    1  1   0.0000   0.0000   0.0000
    2  2   0.0000   0.0000   2.0787
    3  2   2.1380   0.0000  -0.3779
    4  2  -1.0690   1.6626  -0.7559
    5  2  -0.8800  -1.8515  -0.7559
 ind=
           0           4           5           6           7           8
   qzero,   uhubb,   lmax
   4.0000   0.3647     2
   1.0000   0.4195     1
 Conversion factor Ang/a.u.  0.529177249000000     
 Conversion factor eV/a.u.   27.2113845000000     
 Machine accuracy  2.220446049250313E-016
 Temperature for electronic distribution=  0.000000000000000E+000
 Np=  20  20  20  20
 Contour parameters: LmbMax=  0.500000000000000      N_omega=          35
 Delta for Green's function=  1.000000000000000E-004
 ReadOldSGF= F
 Bias=  0.000000000000000E+000 BiasDir=           0
 DoPoisson= T
 Input PoissonBox=
   30.0000000000000       0.000000000000000E+000  0.000000000000000E+000
  0.000000000000000E+000   30.0000000000000       0.000000000000000E+000
  0.000000000000000E+000  0.000000000000000E+000   30.0000000000000     
 MinPoissonGrid (x direction)=  0.400000000000000     
 MinPoissonGrid (y direction)=  0.400000000000000     
 MinPoissonGrid (z direction)=  0.400000000000000     
 PoissAcc=  1.000000000000000E-005
 BulkBoundaryPot= F
 Atomic orbital radius=   4.50000000000000     
 PoissPlane=  0.000000000000000E+000  0.000000000000000E+000
 MaxSCCiter=         100
 BroydenMix=  5.000000000000000E-002
=========================================================================
 System Type: UNCONTACTED CLUSTER  STRUCTURE
 Fermi Level=  -1.13234674218812      eV
 MOLECULE
 Atom start =      1
 Atom end =      5
 nmdim=           8
  
=========================================================================
Mode:                        Static calculation
Self consistent charges:     Yes
SCC-tolerance:                 0.100000E-07
Max. scc iterations:                    100
Spin polarisation:           No
Nr. of up electrons:             4.000000
Nr. of down electrons:           4.000000
Periodic boundaries:         No
Diagonalizer:                Relativel robust (version 2)
Mixer:                       Broyden mixer
Mixing parameter:                  0.200000
Maximal SCC-cycles:                     100
Nr. of chrg. vec. in memory:            100
Electronic temperature:        0.100000E-07
Initial charges:             Set automatically (system chrg:   0.000E+00)
Included shells:              C:  S, P
                              H:  S
Extra options:
                             Force calculation
--------------------------------------------------------------------------------
 

********************************************************************************
** Geometry step:    0
********************************************************************************

  iSCC Total electronic   Diff electronic      SCC error    
*************************************************************************
 H:          64           8
 S:          64           8
 HM:          64           8
 SM:          64           8
 number of blocks:           1
 indeces of molecular blocks:
           1           9
 Interacting blocks:
 
 Indeces of interacting blocks:
 
=========================================================================
           COMPUTING DENSITY MATRIX - Complex Integration
=========================================================================
INTEGRAL 1: point  1/ 20  CPU=  0
Compute Green`s funct ................................  5.0000002E-04 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  2/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  3/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  4/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point  5/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  6/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  7/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  8/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  9/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 10/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 11/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 12/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 13/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 17/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 18/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 20/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  1/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  2/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  3/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  5/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  6/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  7/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  8/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point  9/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 10/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 11/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 12/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 13/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 17/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point 18/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 20/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
=========================================================================
Average number of decimation iter.:0.000
current memory allocated:     5.54 kb
   peak memory allocated:    18.04 kb
 
    1   -0.32071274E+01    0.00000000E+00    0.34754336E+00
*************************************************************************
 H:          64           8
 S:          64           8
 HM:          64           8
 SM:          64           8
 number of blocks:           1
 indeces of molecular blocks:
           1           9
 Interacting blocks:
 
 Indeces of interacting blocks:
 
=========================================================================
           COMPUTING DENSITY MATRIX - Complex Integration
=========================================================================
INTEGRAL 1: point  1/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  2/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  3/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  5/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point  6/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  7/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  8/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  9/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 10/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 11/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 12/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 13/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 15/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point 16/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 17/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 18/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 20/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  1/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  2/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point  3/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  5/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  6/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  7/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  8/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  9/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 10/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 11/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 12/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point 13/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 17/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 18/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 20/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
=========================================================================
Average number of decimation iter.:0.000
current memory allocated:     5.57 kb
   peak memory allocated:    18.07 kb
 
    2   -0.32072398E+01   -0.11238329E-03    0.26329939E+00
*************************************************************************
 H:          64           8
 S:          64           8
 HM:          64           8
 SM:          64           8
 number of blocks:           1
 indeces of molecular blocks:
           1           9
 Interacting blocks:
 
 Indeces of interacting blocks:
 
=========================================================================
           COMPUTING DENSITY MATRIX - Complex Integration
=========================================================================
INTEGRAL 1: point  1/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  2/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  3/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  5/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  6/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point  7/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  8/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  9/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 10/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 11/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 12/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 13/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 16/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point 17/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 18/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 20/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  1/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  2/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  3/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  4/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point  5/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  6/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  7/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  8/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  9/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 10/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 11/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 12/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 13/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 14/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point 15/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 17/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 18/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 20/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
=========================================================================
Average number of decimation iter.:0.000
current memory allocated:     5.60 kb
   peak memory allocated:    18.10 kb
 
    3   -0.32073911E+01   -0.15138363E-03    0.81831264E-03
*************************************************************************
 H:          64           8
 S:          64           8
 HM:          64           8
 SM:          64           8
 number of blocks:           1
 indeces of molecular blocks:
           1           9
 Interacting blocks:
 
 Indeces of interacting blocks:
 
=========================================================================
           COMPUTING DENSITY MATRIX - Complex Integration
=========================================================================
INTEGRAL 1: point  1/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  2/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point  3/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  5/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  6/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  7/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  8/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  9/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 10/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 11/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point 12/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point 13/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 17/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 18/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 20/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  1/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  2/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  3/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  5/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  6/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  7/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  8/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  9/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 10/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point 11/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 12/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 13/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 17/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 18/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point 20/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
=========================================================================
Average number of decimation iter.:0.000
current memory allocated:     5.63 kb
   peak memory allocated:    18.14 kb
 
    4   -0.32073912E+01   -0.15290688E-07    0.58554742E-03
*************************************************************************
 H:          64           8
 S:          64           8
 HM:          64           8
 SM:          64           8
 number of blocks:           1
 indeces of molecular blocks:
           1           9
 Interacting blocks:
 
 Indeces of interacting blocks:
 
=========================================================================
           COMPUTING DENSITY MATRIX - Complex Integration
=========================================================================
INTEGRAL 1: point  1/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  2/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  3/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  5/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  6/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  7/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point  8/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  9/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 10/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 11/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 12/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 13/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 17/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point 18/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 20/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  1/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  2/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  3/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  5/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point  6/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point  7/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  8/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  9/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 10/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 11/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 12/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 13/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 17/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 18/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 20/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
=========================================================================
Average number of decimation iter.:0.000
current memory allocated:     5.66 kb
   peak memory allocated:    18.17 kb
 
    5   -0.32073912E+01   -0.15880935E-07    0.95753480E-05
*************************************************************************
 H:          64           8
 S:          64           8
 HM:          64           8
 SM:          64           8
 number of blocks:           1
 indeces of molecular blocks:
           1           9
 Interacting blocks:
 
 Indeces of interacting blocks:
 
=========================================================================
           COMPUTING DENSITY MATRIX - Complex Integration
=========================================================================
INTEGRAL 1: point  1/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  2/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  3/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  5/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  6/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  7/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  8/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  9/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point 10/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 11/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 12/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 13/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 17/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 18/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 19/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point 20/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  1/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  2/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  3/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  5/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  6/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  7/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point  8/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  9/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 10/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 11/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 12/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 13/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 17/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point 18/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 20/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
=========================================================================
Average number of decimation iter.:0.000
current memory allocated:     5.70 kb
   peak memory allocated:    18.20 kb
 
    6   -0.32073912E+01   -0.26072478E-11    0.26273006E-06
*************************************************************************
 H:          64           8
 S:          64           8
 HM:          64           8
 SM:          64           8
 number of blocks:           1
 indeces of molecular blocks:
           1           9
 Interacting blocks:
 
 Indeces of interacting blocks:
 
=========================================================================
           COMPUTING DENSITY MATRIX - Complex Integration
=========================================================================
INTEGRAL 1: point  1/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  2/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  3/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  5/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  6/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  7/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  8/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  9/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 10/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point 11/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 12/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 13/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 17/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 18/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 20/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point  1/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  2/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  3/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  5/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  6/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  7/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  8/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point  9/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 10/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 11/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 12/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 13/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 17/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point 18/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 20/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
=========================================================================
Average number of decimation iter.:0.000
current memory allocated:     5.73 kb
   peak memory allocated:    18.23 kb
 
    7   -0.32073912E+01   -0.22204460E-14    0.12150375E-06
*************************************************************************
 H:          64           8
 S:          64           8
 HM:          64           8
 SM:          64           8
 number of blocks:           1
 indeces of molecular blocks:
           1           9
 Interacting blocks:
 
 Indeces of interacting blocks:
 
=========================================================================
           COMPUTING DENSITY MATRIX - Complex Integration
=========================================================================
INTEGRAL 1: point  1/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  2/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  3/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  5/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  6/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  7/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  8/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  9/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 10/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 11/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 12/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point 13/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 17/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 18/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 20/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  1/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point  2/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  3/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  5/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  6/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  7/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  8/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  9/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 10/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 11/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point 12/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 13/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 17/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 18/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 20/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
=========================================================================
Average number of decimation iter.:0.000
current memory allocated:     5.76 kb
   peak memory allocated:    18.26 kb
 
    8   -0.32073912E+01   -0.88817842E-15    0.51274540E-11
>> Charges saved for restart in charges.bin
 
 Total Energy:                          -3.218281
 Total Mermin free energy:              -3.218281
*************************************************************************
 H:          64           8
 S:          64           8
 HM:          64           8
 SM:          64           8
 number of blocks:           1
 indeces of molecular blocks:
           1           9
 Interacting blocks:
 
 Indeces of interacting blocks:
 
=========================================================================
           COMPUTING DENSITY MATRIX - Complex Integration
=========================================================================
INTEGRAL 1: point  1/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  2/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  3/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  5/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  6/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  7/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  8/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point  9/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point 10/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 11/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 12/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 13/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 17/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 18/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 1: point 19/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 1: point 20/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  1/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  2/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  3/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  4/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  5/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  6/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point  7/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point  8/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point  9/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 10/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 11/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 12/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 13/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 14/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 15/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 16/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 17/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  9.9999997E-05 sec
INTEGRAL 2: point 18/ 20  CPU=  0
Compute Green`s funct ................................  0.0000000E+00 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 19/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
INTEGRAL 2: point 20/ 20  CPU=  0
Compute Green`s funct ................................  9.9999997E-05 sec
Density matrix update ................................  0.0000000E+00 sec
=========================================================================
Average number of decimation iter.:0.000
current memory allocated:     5.79 kb
   peak memory allocated:    18.30 kb
 
